Structure of PDB 7v13 Chain A Binding Site BS01

Receptor Information
>7v13 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 IDORF
InChIInChI=1S/C25H18Cl2F2N8O/c26-17-4-6-21(36-13-31-33-34-36)24(25(17)29)15-3-5-20(37(38)12-15)22(7-14-1-2-14)35-11-16(8-32-35)23-18(27)9-30-10-19(23)28/h3-6,8-14,22H,1-2,7H2/t22-/m1/s1
InChIKeyHHZXBCQTDGQCBH-JOCHJYFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cnnn3)[O-])[C@@H](CC4CC4)n5cc(cn5)c6c(cncc6Cl)F
OpenEye OEToolkits 2.0.7c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cnnn3)[O-])C(CC4CC4)n5cc(cn5)c6c(cncc6Cl)F
CACTVS 3.385[O-][n+]1cc(ccc1[C@@H](CC2CC2)n3cc(cn3)c4c(F)cncc4Cl)c5c(F)c(Cl)ccc5n6cnnn6
CACTVS 3.385[O-][n+]1cc(ccc1[CH](CC2CC2)n3cc(cn3)c4c(F)cncc4Cl)c5c(F)c(Cl)ccc5n6cnnn6
ACDLabs 12.01Fc1c(Cl)ccc(n2cnnn2)c1c1c[n+]([O-])c(cc1)C(CC1CC1)n1cc(cn1)c1c(F)cncc1Cl
FormulaC25 H18 Cl2 F2 N8 O
Name3-chloranyl-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]-5-fluoranyl-pyridine
ChEMBL
DrugBank
ZINC
PDB chain7v13 Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7v13 Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
Resolution1.589 Å
Binding residue
(original residue number in PDB)		L415 H431 Y521 I528 A570 C571 K572 G573 S575 T593 S594 W595 G596 G598 C599 V607
Binding residue
(residue number reindexed from 1)		L28 H44 Y134 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:7v13, PDBe:7v13, PDBj:7v13
PDBsum7v13
PubMed35862732
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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