Structure of PDB 4y8y Chain A Binding Site BS01

Receptor Information
>4y8y 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 ID4D5
InChIInChI=1S/C28H27Cl2N9O5/c1-43-28(42)32-20-6-2-17(3-7-20)25-26(30)35-27(34-25)21(15-24(41)38-10-12-44-13-11-38)33-23(40)9-4-18-14-19(29)5-8-22(18)39-16-31-36-37-39/h2-9,14,16,21H,10-13,15H2,1H3,(H,32,42)(H,33,40)(H,34,35)/b9-4+/t21-/m0/s1
InChIKeyJXLVPHOTGHZUCE-ZSIUJALASA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[C@H](CC(=O)N3CCOCC3)NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5
CACTVS 3.385COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[CH](CC(=O)N3CCOCC3)NC(=O)C=Cc4cc(Cl)ccc4n5cnnn5
OpenEye OEToolkits 1.9.2COC(=O)Nc1ccc(cc1)c2c(nc([nH]2)[C@H](CC(=O)N3CCOCC3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl)Cl
OpenEye OEToolkits 1.9.2COC(=O)Nc1ccc(cc1)c2c(nc([nH]2)C(CC(=O)N3CCOCC3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl)Cl
ACDLabs 12.01c1(ccc(cc1)c2c(nc(n2)C(NC(=O)[C@H]=[C@H]c3cc(ccc3n4cnnn4)Cl)CC(=O)N5CCOCC5)Cl)NC(OC)=O
FormulaC28 H27 Cl2 N9 O5
Namemethyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4-yl)-3-oxopropyl]-1H-imidazol-5-yl}phenyl)carbamate
ChEMBLCHEMBL3580755
DrugBank
ZINCZINC000164459263
PDB chain4y8y 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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PDB4y8y Discovery of a Potent Parenterally Administered Factor XIa Inhibitor with Hydroxyquinolin-2(1H)-one as the P2' Moiety.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R39 H40 L41 H57 L147 I151 D189 A190 C191 K192 G193 S195 W215 G216 G218 C219 G226 Y228
Binding residue
(residue number reindexed from 1)		R26 H27 L28 H44 L137 I141 D182 A183 C184 K185 G186 S188 W208 G209 G211 C212 G219 Y221
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.15,Ki=0.7nM
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:4y8y, PDBe:4y8y, PDBj:4y8y
PDBsum4y8y
PubMed26005539
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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