Structure of PDB 4ty6 Chain A Binding Site BS02

Receptor Information
>4ty6 Chain A (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVE
SPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLE
TTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKI
PLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVW
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
Ligand information
Ligand ID39D
InChIInChI=1S/C26H31N5O2/c27-15-18-6-8-21(9-7-18)26(33)31-22(14-17-4-2-1-3-5-17)25-29-16-23(30-25)19-10-12-20(13-11-19)24(28)32/h1-5,10-13,16,18,21-22H,6-9,14-15,27H2,(H2,28,32)(H,29,30)(H,31,33)/t18-,21-,22-/m0/s1
InChIKeyUXCQKLRVLBOFGG-NYVOZVTQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)CC(c2[nH]cc(n2)c3ccc(cc3)C(=O)N)NC(=O)C4CCC(CC4)CN
CACTVS 3.385NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)c3[nH]cc(n3)c4ccc(cc4)C(N)=O
ACDLabs 12.01O=C(NC(c1nc(cn1)c2ccc(C(=O)N)cc2)Cc3ccccc3)C4CCC(CN)CC4
CACTVS 3.385NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3[nH]cc(n3)c4ccc(cc4)C(N)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)C[C@@H](c2[nH]cc(n2)c3ccc(cc3)C(=O)N)NC(=O)C4CCC(CC4)CN
FormulaC26 H31 N5 O2
Name4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide
ChEMBLCHEMBL3547696
DrugBank
ZINC
PDB chain4ty6 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4ty6 Phenylimidazoles as Potent and Selective Inhibitors of Coagulation Factor XIa with in Vivo Antithrombotic Activity.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		H40 C42 H57 I151 D189 A190 C191 K192 G193 S195 T213
Binding residue
(residue number reindexed from 1)		H27 C29 H44 I141 D182 A183 C184 K185 G186 S188 T206
Annotation score1
Binding affinityMOAD: Ki=30nM
PDBbind-CN: -logKd/Ki=7.52,Ki=30nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 K192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H44 D93 K185 G186 D187 S188 G189
Enzyme Commision number 3.4.21.27: coagulation factor XIa.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ty6, PDBe:4ty6, PDBj:4ty6
PDBsum4ty6
PubMed25405503
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

[Back to BioLiP]