Structure of PDB 4ty7 Chain A Binding Site BS01

Receptor Information
>4ty7 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 ID39F
InChIInChI=1S/C26H30ClN7O/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34)/t16-,17-,21-/m0/s1
InChIKeyIOLSRAXZCKDSPO-FIKGOQFSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5c(N)[nH]nc5c4
ACDLabs 12.01c3(nc(C(Cc1ccccc1)NC(=O)C2CCC(CC2)CN)nc3Cl)c4ccc5c(c4)nnc5N
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@@H](c2[nH]c(c(n2)c3ccc4c(c3)n[nH]c4N)Cl)NC(=O)C5CCC(CC5)CN
CACTVS 3.385NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5c(N)[nH]nc5c4
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(c2[nH]c(c(n2)c3ccc4c(c3)n[nH]c4N)Cl)NC(=O)C5CCC(CC5)CN
FormulaC26 H30 Cl N7 O
Nametrans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexane-1-carboxamide
ChEMBLCHEMBL3398612
DrugBank
ZINC
PDB chain4ty7 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ty7 Phenylimidazoles as Potent and Selective Inhibitors of Coagulation Factor XIa with in Vivo Antithrombotic Activity.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		R39 H40 L41 C42 H57 Y143 I151 D189 A190 C191 K192 G193 S195 T213 W215
Binding residue
(residue number reindexed from 1)		R26 H27 L28 C29 H44 Y134 I141 D182 A183 C184 K185 G186 S188 T206 W208
Annotation score1
Binding affinityMOAD: Ki=0.3nM
PDBbind-CN: -logKd/Ki=9.52,Ki=0.3nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4ty7, PDBe:4ty7, PDBj:4ty7
PDBsum4ty7
PubMed25405503
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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