ライフサイエンスコーパス: binding mode

1 nds of arrestin unbinding from the transient binding mode.

2 n in an unprecedented mu(2) :eta(2) ,eta(2) -binding mode.

3 conformational change in arrestin in either binding mode.

4 hanism of Coh recognition involving a single-binding mode.

5 diene complex through a multidentate chelate binding mode.

6 ativity was associated only with the (SSB)35 binding mode.

7 l structure with ATX we confirm the discrete binding mode.

8 to chromatin through a concerted multivalent binding mode.

9 te zinc ion of CSN5 through an unprecedented binding mode.

10 selective pan-JAK inhibitors with a type 1.5 binding mode.

11 itch between a bridging and non-bridging DNA-binding mode.

12 hesin-binding interfaces that support a dual binding mode.

13 ructural symmetry required to support a dual binding mode.

14 f functional groups for determination of the binding mode.

15 ocket of the receptor in a previously unseen binding mode.

16 s, which binds choline in a unique dual-site-binding mode.

17 domain of H5, are consistent with an on-dyad binding mode.

18 trated a canonical acetyl-lysine competitive binding mode.

19 h site on C3b, without affecting the overall binding mode.

20 a), a novel ALK inhibitor adopting a type II binding mode.

21 s to the mismatch through a metalloinsertion binding mode.

22 lated H3K4 substrate and provided a possible binding mode.

23 to highly cooperative binding in the (SSB)35 binding mode.

24 for identifying substitutions that alter the binding mode.

25 hitecture, its active site, and the cofactor binding mode.

26 t bind to the heme iron atom and has a novel binding mode.

27 il how they recognize harmonin using a novel binding mode.

28 es, which are preparatory to reach the final binding mode.

29 general architectures, and substrate degron-binding modes.

30 iciently distinguish between possible ligand binding modes.

31 n (NPNA)3 peptide illustrate their different binding modes.

32 exes and for the transitions between the two binding modes.

33 racterize the preferred chemotypes and their binding modes.

34 apping epitopes but highly distinct antibody-binding modes.

35 tes some flexibility with regards to its SSB binding modes.

36 scape of membrane-binding IDPs with multiple binding modes.

37 buted to a general understanding of compound binding modes.

38 occurs within the assembly via two distinct binding modes.

39 te by adopting one of two mutually exclusive binding modes.

40 classification of ligands according to their binding modes.

41 470 and RJW100) exhibit completely different binding modes.

42 ically engage these sites using very shallow binding modes.

43 l surface to accommodate these cis and trans binding modes.

44 e. inactive) versus dualsteric (i.e. active) binding modes.

45 te ligands exhibiting predominantly bridging binding modes.

46 mplars showed significant diversity in their binding modes.

47 transition point between random and correct binding modes.

48 tors toward, but does not compel, particular binding modes.

49 ubstrate of ABCG2 to elucidate the compounds binding modes.

50 on the compounds that leads to the distinct binding modes.

51 e characterization of three different Mg(2+) binding modes: 1) direct binding via N7 coordination, 2)

52 st number of Doc domains with predicted dual binding modes across multiple bacterial species, our app

53 dition, we provide evidence regarding a dual binding mode adopted by certain interacting partners suc

54 This binding mode aligns the pendant lariat cysteine thiolate

55 re, the increased availability and number of binding modes also provide a new variable that allows pr

56 ; in addition, they disclose a new inhibitor-binding mode and a distinct small molecule binding site

57 hormone receptors may share a common ligand binding mode and activation mechanism.

58 The structure reveals an unexpected binding mode and allows the identification of a druggabl

59 olecular dynamics simulations to examine the binding mode and mechanism of the photoacids and its inf

60 nbinding pathway identifying the most stable binding mode and other thermodynamically relevant poses.

61 ular dynamics simulations to investigate the binding mode and receptor conformational changes induced

62 Here we investigate the CAF-1*H3-H4 binding mode and the mechanism of nucleosome assembly.

63 This newly observed DNA binding mode and topology dependence may actually be pre

64 The Au-S binding mode and translational symmetry in the kernel an

65 target for berberine but also dissects their binding mode and validates that berberine indeed suppres

66 on inhibitors, we analyze their hypothesized binding modes and alignment with a pharmacophore model t

67 cture-based optimization guided by predicted binding modes and analogs from commercial chemical libra

68 The binding modes and conformations of HliD-bound pigments a

69 Third, we explore the landscape of the binding modes and highlight the regions of "selectivity

70 te the switch between the type I and type II binding modes and induce dramatic conformational changes

71 either 4 or 18 displayed virtually identical binding modes and interactions, highlighting the challen

72 lasses of KMO inhibitors with differentiated binding modes and kinetics.

73 firms 1 binds PPARgamma with two orthosteric binding modes and to an allosteric site.

74 e potential of the MD/FEP to assess multiple binding modes and to tailor the thermodynamic profile of

75 the past decade, with particular emphasis on binding modes and, thus, the origins of selectivity for

76 These compounds have diverse binding modes, and both reversible and irreversible inhi

77 y analyzing metal chelation, identifying new binding modes, and studying protein binding from a mixtu

78 It is likely that the binding modes are in equilibrium and reflect dynamics in

79 The different binding modes are made possible by the C-lobe-binding si

80 However, multiple binding modes are possible, which contributes to the com

81 d computational analyses to elucidate CMPI's binding mode at the alpha4:alpha4 subunit extracellular

82 e binding also occurs in the (SSB)65/(SSB)56 binding modes at physiological salt concentrations conta

83 e (1, T2384) revealed two orthosteric pocket binding modes attributed to a concentration-dependent bi

84 Some ligand pairs change binding mode because the added substituent would irrecon

85 phoma kinase (ALK) inhibitors adopt a type I binding mode, but only limited type II ALK structural st

86 ese inhibitors were shown to possess a novel binding mode by X-ray crystallography, in which the tria

87 we find that for 41 of 297 pairs (14%), the binding mode changes upon elaboration of the smaller lig

88 R binding and agonist potency and a distinct binding mode compared with its analogue 3.

89 This unique binding mode compared with the small-molecule inhibitors

90 and gp120 contacts, but detectably different binding modes compared to mature bNAb-gp120 complexes.

91 xy-N-methylamphetamine adopt a high-affinity binding mode consistent with a transportable substrate,

92 whereas MDDMA and MDTMA adopt a low-affinity binding mode consistent with an inhibitor, in which the

93 nstrated that the linked fragments exhibited binding modes consistent with those predicted from the t

94 o investigate the extent to which the single-binding mode contributes to the assembly of R. flavefaci

95 Distinct binding modes, corresponding to different distributions

96 While different binding modes could be necessary, given their roles in d

97 Significantly, the binding mode depends on calcium concentration with impor

98 a shifting balance between the two arrestin binding modes determines the degree of ERK activation at

99 at the PRNTase domain has a unique guanosine-binding mode different from that of eukaryotic mRNA capp

100 Thus, single binding mode dockerins interacting with adaptor scaffold

101 ens cellulosome involves single but not dual-binding mode Docs.

102 A unique binding mode enabled the design of a potent and selectiv

103 titration experiments give access to ligand binding modes even in the case of weak binders as well a

104 We conclude that this binding mode evolved to warrant that a subset of target

105 This structure reveals a unique c-di-GMP-binding mode, featuring a tandem array of two highly con

106 In this binding mode, first-order electrostatic interactions (Co

107 An unexpected binding mode for oxaloacetate was observed in which it c

108 soluble analogue, 2, revealed a noncanonical binding mode for this class of compounds.

109 Our results suggest different binding modes for both chemokines.

110 d the TRP box, disclosing differences in the binding modes for the agonist and the antagonist.

111 perform a systematic study of kinase-ligand binding modes for the human structural kinome at scale (

112 Fab-AbetapE3 complexes revealed two distinct binding modes for the peptide.

113 an evolutionary intermediate with divergent binding modes for the three aromatic aldehydes tested.

114 Crystal structures of the Bdf1 BDs reveal binding modes for these inhibitors that are sterically i

115 ggestive of the existence of multiple Mg(2+) binding modes for this basepair.

116 inds DNA and RNA in the same way, suggesting binding modes for tri- and hexanucleotide-repeat RNAs in

117 The distinct binding modes found in the two complexes provide insight

118 rgy minima identified on this FES proposes a binding mode fully consistent with previously reported a

119 with novel antibody architecture and antigen binding mode has been developed.

120 oteins and SNAREs is debated, as contrasting binding modes have been found for different members of t

121 Two ligand binding modes have been identified as the lowest energy

122 monstrate that the peptides with alternative binding modes have properties that fit very poorly to th

123 lated CpG islands where its distinct dynamic binding modes help maintain open or closed chromatin, re

124 Thus, the bacterial IMPDH-specific NAD(+)-binding mode helps to rationalize the conformation adopt

125 showed that the inhibitors exhibited a novel binding mode in a previously identified allosteric site

126 tational modeling suggested a novel covalent binding mode in active-site CGHCK motifs.

127 ic analysis reveals that 12 adopts a similar binding mode in both rat and human nNOS, in which the 2-

128 in support or against the existence of such binding mode in solution.

129 enges the ubiquitous implication of the dual-binding mode in the acquisition of cellulosome flexibili

130 eading to the thermodynamically favored down binding mode in the channel pore.

131 to that in LmPC, although it has a distinct binding mode in the LlPC complex.

132 odimer with bound ACEPC antagonists reveal a binding mode in which the ligands occupy a cavity that e

133 t cross-linking study revealed a second drug-binding mode in which the other end of the quinolone, th

134 roxamate complexes revealed an unprecedented binding mode in which the putative P1' glutarate occupie

135 pport the existence of a secondary quinolone-binding mode in which the quinolone C7 ring system inter

136 d to potent compounds that displayed a novel binding mode in which the styrene moiety engaged in a pi

137 The structure reveals an unusual RNA-binding mode in which two APOBEC3H molecules at opposite

138 We observe a unique binding mode in which two inhibitor molecules interact w

139 binding, respectively, DRAQ5 exhibited both binding modes in a concentration-dependent manner.

140 iciencies and show a remarkable diversity of binding modes in dynamic equilibrium.

141 DFT calculations provide insight into binding modes in line with experimental data for these r

142 n interacting with the HgII ion with various binding modes including N3-HgII-N3, N4-HgII-N3, O2-HgII-

143 ion, small organic molecule and protein) and binding modes (intercalation, minor groove, allosteric s

144 ifenprodil but adopts a remarkably different binding mode involving a distinct subcavity and receptor

145 the basis of these experiments, we propose a binding mode involving residues within TM10 in an allost

146 0-VRC38.01 with a scaffolded V1V2 revealed a binding mode involving side-chain-to-side-chain interact

147 at target these proteins and display unusual binding modes involving water displacement from the KAc

148 This ligand-binding mode is conserved between XEEL and hIntL-1.

149 nhances block by VU590, suggesting the VU590 binding mode is different.

150 to observations reported previously, a dual-binding mode is involved in cellulosome cell-surface att

151 s crucial for high binding affinity, but the binding mode is likely different from that of NOP antago

152 We found that the binding mode is modulated by magnesium ion and NaCl conc

153 nzymes in cellulosomes, afforded by the dual binding mode, is believed to incorporate additional flex

154 o independently folded domains and that this binding mode likely influences the interdomain orientati

155 s can be inactive and that adopting multiple binding modes may be generalized also to small agonists

156 s simulations suggest that these alternative binding modes may compensate for interactions lost due t

157 re recruited to the cellulosome via a single-binding mode mechanism with an adaptor scaffoldin.

158 ed on the apex of the molecule; the receptor-binding mode might be different from that of retroviruse

159 It has long been suggested that different binding modes might be used selectively for different fu

160 nd that conformational changes between these binding modes modulate the Q redox potentials and the ra

161 To validate this binding mode, new N-(3alpha-hydroxy-5beta-cholan-24-oyl)

162 nsistent with the existence of a second drug-binding mode not evident in X-ray structures of drug-top

163 nside the binding site, with (R)-38 having a binding mode not previously identified for amino acid-ba

164 Furthermore, we are proposing two plausible binding modes obtained through in silico docking, which

165 The binding mode of 16 confirmed that the major interactions

166 The binding mode of 5 was examined with x-ray crystallograph

167 on mechanism contrasts with the low-affinity binding mode of 53BP1, and it ensures 53BP1 displacement

168 fusion (F) protein reveals that the overall binding mode of 5C4 is similar to that of D25, but their

169 e, we report the structural features and RNA-binding mode of a Citrus sinensis PABP (CsPABPN1).

170 y to obtain structural information about the binding mode of a fragment.

171 radual generation of ssDNA in modulating the binding mode of a multimeric SSB protein and consequentl

172 III was achieved through a novel bromodomain binding mode of a phenolic headgroup that led to the unu

173 Despite a similar overall binding mode of all three metal ion chelator complexes,

174 play a relevant role in stabilizing the down binding mode of Amt to the wt channel, giving rise to a

175 They also enable elucidation of the binding mode of an allosteric small-molecule inhibitor t

176 azepinone derivatives, and thus a dualsteric binding mode of both 19 and 33.

177 predict the new binding site as well as the binding mode of BV to P. falciparum enolase.

178 ron density maps to accurately determine the binding mode of CAPS and RTX and experimentally validate

179 Elucidating the binding mode of carboxylate-containing ligands to gold n

180 The novel microtubule-binding mode of Cin8 identified here provides a potentia

181 als that the Y181C mutation destabilizes the binding mode of compound 1 and disrupts the interactions

182 tures of the complex revealed a noncanonical binding mode of compounds 1 and 2 in DYRK2, explaining t

183 This versatility in the binding mode of coumarins/thioxocoumarins has important

184 -symmetric diffusion theory to show that the binding mode of different photoacids determines the effi

185 ty of mineral surfaces and shed light on the binding mode of each molecule.

186 , and crystal form II suggests the potential binding mode of geranylgeranylated-methylated KRAS4b to

187 ategy of the series, are consistent with the binding mode of JNJ-53718678 and other respiratory syncy

188 This study thus reveals an unexpected binding mode of LSD; illuminates key features of its kin

189 Moreover; the complicated binding mode of metal-ligand complex has been explored b

190 ing, the structure provides insight into the binding mode of naturally occurring CB1 ligands, such as

191 d computational results reveal the potential binding mode of noxious general anesthetics at TRPA1.

192 This strategy can be used to utilize the binding mode of other carbamate-based inhibitors.

193 hesis, structure-activity relationships, and binding mode of quinoline-3-carbohydrazide derivatives a

194 ations, with each enzyme selecting a certain binding mode of SA.

195 al that the SSB-RecQ interaction changes the binding mode of SSB, thereby allowing RecQ to gain acces

196 Binding mode of the active compounds in comparison with

197 The in silico predicted binding mode of the acylbenzene derivative 10 was valida

198 The crystal structure unravels the binding mode of the compound occupying the S1, S1' and S

199 ray crystallography to describe the accurate binding mode of the compound YXY-4F.

200 s fumigatus DHODH has identified a predicted binding mode of the inhibitor and important interacting

201 The binding mode of the inhibitor in the active site was con

202 mplex with E. coli DNA gyrase B revealed the binding mode of the inhibitor in the ATP-binding pocket.

203 The binding mode of the most potent STAT3 inhibitor Erasin w

204 a similar compound, NBD-14010, confirmed the binding mode of the newly designed compounds.

205 This revealed an unexpected binding mode of the peptide, in which the staple forms a

206 The predicted binding mode of the six 3-amino-2-methylpyridine derivat

207 ic resonance (NMR) approach to determine the binding mode of tightly binding lead compounds in comple

208 al restraints generally confirm the expected binding mode of TSH to the ECD as well as the general fo

209 Binding modes of 3FMTDZ and HETDZ were analyzed by X-ray

210 ety of ligands provide atomic details of the binding modes of agonists, antagonists and inverse agoni

211 aphy and NMR spectroscopy, revealed that the binding modes of all three nSH3:PRM complexes are highly

212 enine (NFK), defining for the first time the binding modes of both substrates and the product of this

213 bound to Cpd-5 and NMS-P715 and compared the binding modes of Cpd-5, NMS-P715, and reversine.

214 provide a molecular basis for predicting the binding modes of Delta(9)-THC, and endogenous and synthe

215 aled unique assembly properties and multiple binding modes of different LBDs.

216 The observed binding modes of Hcy and D-Cys clarify why they are not

217 Kinetic experiments show the multiple binding modes of HD1 and NU172, which both interact with

218 Understanding the binding modes of known ligands would significantly contr

219 pecific, near-specific, and non-specific DNA binding modes of LacI in vivo, showing that all these mo

220 ta-docking strategy, called DINC, to predict binding modes of large ligands.

221 titration) that allows the determination of binding modes of low affinity binders in the protein-lig

222 agments of a ligand, DINC allowed predicting binding modes of peptide-based inhibitors of transcripti

223 a standard computational approach to predict binding modes of protein-ligand complexes by exploring a

224 These results describe clear binding modes of Ryd in the RyR cavity and offer structu

225 The binding modes of the IRAP inhibitors HA08, HA09, and of

226 The binding modes of the most attractive fragments were dete

227 y sequence-dependent differential quaternary binding modes of the p53 tetramer interfacing with DNA.

228 ate protease carboxypeptidase B revealed the binding modes of these large (~850 Da) compounds in deta

229 We observed two binding modes of zetacyt to the bilayers in dynamic equi

230 elta enantiomer can bind with five different binding modes, offering a new hypothesis for the interpr

231 ans of a computational study, the MTC moiety binding mode on the CAs was explained.

232 Unveiling the ligand binding mode on the crystalline surfaces is important fo

233 This unique dimerization-binding mode opens new prospects for the optimization of

234 timized geometries of these different Mg(2+) binding modes (optimized using six different DFT functio

235 siochemical properties predispose changes in binding mode, particularly those properties that define

236 equently solved crystal structures confirmed binding modes predicted by docking for three scaffolds.

237 This binding mode predicts a conformational transition betwee

238 The non-primed binding mode presented here paves the way for the develo

239 eric vestibule alone, whereas the dualsteric binding mode produces active receptors.

240 Computational analyses of possible anion-binding modes provide detailed insight into the precise

241 This unique binding mode provides a mechanistic explanation for the

242 physical analysis characterize the different binding modes rationalizing the mechanism.

243 f chemical structure, the ligand retains its binding mode relative to the receptor.

244 esult, the protein architecture and imipenem binding mode remain unchanged.

245 r docking experiments suggest potential TLR2 binding modes reminiscent of bacterial lipopeptide sensi

246 This binding mode requires H-bonding to Ser119 and a dramatic

247 The differing binding modes result in distinct mechanisms of action fo

248 The multivalent binding mode results in proteins wrapping around SecB.

249 The binding mode reveals a sterical clash of the inhibitor's

250 Surprisingly, however, the N-peptide binding mode seems dispensable for SNARE-mediated exocyt

251 de that is distinct from the cognate m(7)GTP binding mode shared between FluA and FluB PB2.

252 yses of transition structures with different binding modes show that the most favored transition stru

253 NMR analyses reveal a remarkably conserved binding mode, showing almost identical chemical shift ch

254 ay crystallography revealing an irreversible binding mode similar to the natural product epoxomicin.

255 B tetramer can bind to ssDNA in two distinct binding modes: (SSB)30 and (SSB)60, defined by DNA bindi

256 cted to directly interact with Pax6 in known binding modes suggesting structural reconfigurations.

257 rotein ChoX exhibits a synergistic dual-site binding mode that allows it to discriminate choline over

258 ion of the ERK2 F-recruitment site through a binding mode that deviates significantly from that of a

259 t binds to a region of the RecB subunit in a binding mode that is distinct from others observed previ

260 alogs m(7)GTP and GTP reveal an inverted GTP binding mode that is distinct from the cognate m(7)GTP b

261 3 modification favors formation of a cofilin-binding mode that is unable to sufficiently alter filame

262 ar domain-dependent, but calcium-independent binding mode that likely involves its generic polypeptid

263 docking, and mutational studies suggested a binding mode that resembles that of Cam binding to the m

264 The structure reveals a distinct Ubc15 binding mode that substantially alters the network of in

265 g into a ScPma1p homology model identifies a binding mode that supports genetic resistance determinan

266 th promoters via transient and prolonged DNA binding modes that are each regulated by p53.

267 al structure suggest energetically preferred binding modes that differ from crystallographic ligands.

268 by a "Janus" ligand that isomerizes between binding modes that favor Mn(3+) or Mn(2+).

269 ablish relationships between the features of binding modes, the ligands, and the binding pockets, res

270 that behave similar to CA-4, analyzes their binding mode to alphabeta-tubulin according to recently

271 rred FKBP51-binding motif and elucidated its binding mode to provide a new lead structure for future

272 is compound, revealing a distinct non-primed binding mode to the active site.

273 The binding modes to equine serum albumin (ESA) of two nonst

274 lipid phosphates exhibited similar substrate binding modes to that of PE, and the residues in the lip

275 The compounds present distinct binding modes to the choline/ethanolamine-binding site o

276 The detailed characterisation of different binding modes to the surface of amyloid fibrils paves th

277 Possible binding modes to Top1 and TDP1were investigated by molec

278 bit different affinities, selectivities, and binding modes toward these biologically important anions

279 tylcholine receptors (M1Rs) in two different binding modes, transient and stable.

280 structures reveal insights into diverse BTZ binding modes, varying with orientation of the carboxyla

281 This new binding mode was validated by cocrystallization, showing

282 placement DNA synthesis, only one of the two binding modes was observed under all experimental condit

283 As bioactive molecules present a static binding mode, we devised dynamic undocking (DUck), a fas

284 To explore the determinant for the distinct binding modes, we investigated the binding of a mutant g

285 New insights into kinase-ligand binding modes were obtained.

286 Predicted binding modes were verified by X-ray crystallography.

287 h the cognate (KR)5 peptide proves a modular binding mode, where each dipeptide is recognized by one

288 mportantly, MDDMA can alternate between both binding modes, whereas MDTMA exclusively binds to the lo

289 lar Coh-binding interfaces supporting a dual-binding mode, which may confer increased positional adju

290 uggests that CaMKII adopts different F-actin binding modes, which is most easily rationalized by mult

291 veiled different and only partly overlapping binding modes, which rationalized the observed selectivi

292 be generalized also to small agonists where binding modes will be only subtly different and confined

293 of these compounds and ATX revealed a novel binding mode with occupancy of the hydrophobic pocket an

294 of MOR in the inactive form showed a unique binding mode with the two basic residues of the ligand f

295 luoroketone inhibitors was studied for their binding mode with two human cytosolic PLA2 enzymes: grou

296 chitectures of chaperones result in distinct binding modes with non-native proteins that ultimately d

297 and virulence of Ebola, and to determine the binding modes with their respective targets.

298 erentiate between subfamilies with different binding modes within one large Pfam family.

299 lvidin-3,5-O-diglycoside, for which possible binding modes within the alpha-amylase active site could

300 This binding mode would place the C5 hydroxyl group of the po