Structure of PDB 7v16 Chain A Binding Site BS01

Receptor Information
>7v16 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 IDOT7
InChIInChI=1S/C24H21ClFN9O/c1-32-19(8-9-28-32)17-11-29-33(12-17)22(10-15-2-3-15)20-6-4-16(13-35(20)36)23-21(34-14-27-30-31-34)7-5-18(25)24(23)26/h4-9,11-15,22H,2-3,10H2,1H3/t22-/m1/s1
InChIKeyDMOBSIYHBZREAR-JOCHJYFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1nccc1c2cnn(c2)[CH](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)c1ccnn1C
OpenEye OEToolkits 2.0.7Cn1c(ccn1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6
CACTVS 3.385Cn1nccc1c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6
OpenEye OEToolkits 2.0.7Cn1c(ccn1)c2cnn(c2)C(CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6
FormulaC24 H21 Cl F N9 O
Name5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine
ChEMBL
DrugBank
ZINC
PDB chain7v16 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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PDB7v16 Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
Resolution1.505 Å
Binding residue
(original residue number in PDB)		H431 Y521 A570 C571 K572 G573 S575 T593 S594 W595 G596 G598 C599 V607
Binding residue
(residue number reindexed from 1)		H44 Y134 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
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Biological Process
External links
PDB RCSB:7v16, PDBe:7v16, PDBj:7v16
PDBsum7v16
PubMed35862732
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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