Structure of PDB 7v10 Chain A Binding Site BS01

Receptor Information
>7v10 Chain A (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVE
SPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLE
TTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKI
PLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVW
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQ
Ligand information
Ligand IDOQI
InChIInChI=1S/C28H24ClFN8O3/c1-41-28(39)33-21-7-4-18(5-8-21)20-13-32-36(14-20)25(12-17-2-3-17)23-10-6-19(15-38(23)40)26-24(37-16-31-34-35-37)11-9-22(29)27(26)30/h4-11,13-17,25H,2-3,12H2,1H3,(H,33,39)/t25-/m1/s1
InChIKeyUEZIPJPABXSKCS-RUZDIDTESA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)Nc1ccc(cc1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6
OpenEye OEToolkits 2.0.7COC(=O)Nc1ccc(cc1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6
ACDLabs 12.01Fc1c(Cl)ccc(n2cnnn2)c1c1c[n+]([O-])c(cc1)C(CC1CC1)n1cc(cn1)c1ccc(NC(=O)OC)cc1
OpenEye OEToolkits 2.0.7COC(=O)Nc1ccc(cc1)c2cnn(c2)C(CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6
CACTVS 3.385COC(=O)Nc1ccc(cc1)c2cnn(c2)[CH](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6
FormulaC28 H24 Cl F N8 O3
Namemethyl ~{N}-[4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate
ChEMBLCHEMBL5195600
DrugBank
ZINC
PDB chain7v10 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7v10 Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
Resolution1.798 Å
Binding residue
(original residue number in PDB)		R413 H414 H431 I528 A570 C571 K572 G573 S575 T593 S594 W595 G596 G598 C599 V607
Binding residue
(residue number reindexed from 1)		R26 H27 H44 I141 A183 C184 K185 G186 S188 T206 S207 W208 G209 G211 C212 V220
Annotation score1
Enzymatic activity
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:7v10, PDBe:7v10, PDBj:7v10
PDBsum7v10
PubMed35862732
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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