Structure of PDB 7v12 Chain A Binding Site BS01

Receptor Information
>7v12 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 IDOR0
InChIInChI=1S/C25H20ClF2N9O/c26-18-5-7-20(36-13-30-33-34-36)23(24(18)27)15-3-6-19(37(38)12-15)21(9-14-1-2-14)35-11-16(10-31-35)17-4-8-22(29)32-25(17)28/h3-8,10-14,21H,1-2,9H2,(H2,29,32)/t21-/m1/s1
InChIKeyQBLULMRFSPWMPT-OAQYLSRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cnnn3)[O-])[C@@H](CC4CC4)n5cc(cn5)c6ccc(nc6F)N
CACTVS 3.385Nc1ccc(c(F)n1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6
ACDLabs 12.01Fc1c(Cl)ccc(n2cnnn2)c1c1c[n+]([O-])c(cc1)C(CC1CC1)n1cc(cn1)c1ccc(N)nc1F
OpenEye OEToolkits 2.0.7c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cnnn3)[O-])C(CC4CC4)n5cc(cn5)c6ccc(nc6F)N
CACTVS 3.385Nc1ccc(c(F)n1)c2cnn(c2)[CH](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6
FormulaC25 H20 Cl F2 N9 O
Name5-[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]-6-fluoranyl-pyridin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain7v12 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7v12 Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
Resolution1.631 Å
Binding residue
(original residue number in PDB)		H431 Y521 D569 A570 C571 K572 G573 S575 T593 S594 W595 G596 G598 C599 V607
Binding residue
(residue number reindexed from 1)		H44 Y134 D182 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7v12, PDBe:7v12, PDBj:7v12
PDBsum7v12
PubMed35862732
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

[Back to BioLiP]