Structure of PDB 4wxi Chain A Binding Site BS01

Receptor Information
>4wxi 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 ID3VM
InChIInChI=1S/C28H32N6O/c29-17-19-6-8-20(9-7-19)28(35)32-26(14-18-4-2-1-3-5-18)25-16-22(12-13-31-25)21-10-11-23-24(15-21)33-34-27(23)30/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,32,35)(H3,30,33,34)/t19-,20-,26-/m0/s1
InChIKeyABPMTNUZKFZRKL-DYLHXGEVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)CC(c2cc(ccn2)c3ccc4c(c3)n[nH]c4N)NC(=O)C5CCC(CC5)CN
OpenEye OEToolkits 1.9.2c1ccc(cc1)C[C@@H](c2cc(ccn2)c3ccc4c(c3)n[nH]c4N)NC(=O)C5CCC(CC5)CN
CACTVS 3.385NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)c3cc(ccn3)c4ccc5c(N)[nH]nc5c4
ACDLabs 12.01O=C(NC(c3nccc(c1ccc2c(N)nnc2c1)c3)Cc4ccccc4)C5CCC(CN)CC5
CACTVS 3.385NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3cc(ccn3)c4ccc5c(N)[nH]nc5c4
FormulaC28 H32 N6 O
Nametrans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide
ChEMBLCHEMBL3393386
DrugBank
ZINC
PDB chain4wxi 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

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PDB4wxi Pyridine and pyridinone-based factor XIa inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R39 H40 C42 H57 Y143 I151 D189 A190 C191 K192 G193 S195 T213 W215
Binding residue
(residue number reindexed from 1)		R26 H27 C29 H44 Y134 I141 D182 A183 C184 K185 G186 S188 T206 W208
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.08,Ki=8.4nM
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:4wxi, PDBe:4wxi, PDBj:4wxi
PDBsum4wxi
PubMed25592713
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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