Structure of PDB 8bo5 Chain AAA Binding Site BS01

Receptor Information
>8bo5 Chain AAA (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 IDQVO
InChIInChI=1S/C22H14ClN7O3/c23-14-3-1-2-13(8-14)16-9-19(32)30(17-10-24-22(33)20(16)17)11-18(31)25-15-6-4-12(5-7-15)21-26-28-29-27-21/h1-10H,11H2,(H,25,31)(H,26,27,28,29)
InChIKeyCVJXJRQOGUBNPR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)Cl)C2=CC(=O)N(C3=C2C(=O)N=C3)CC(=O)Nc4ccc(cc4)c5[nH]nnn5
CACTVS 3.385Clc1cccc(c1)C2=CC(=O)N(CC(=O)Nc3ccc(cc3)c4[nH]nnn4)C5=C2C(=O)N=C5
FormulaC22 H14 Cl N7 O3
Name2-[4-(3-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-1-yl]-~{N}-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain8bo5 Chain AAA Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8bo5 Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y521 D569 A570 C571 K572 G573 S575 T593 W595 G596 V607 Y608
Binding residue
(residue number reindexed from 1)		Y134 D182 A183 C184 K185 G186 S188 T206 W208 G209 V220 Y221
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:8bo5, PDBe:8bo5, PDBj:8bo5
PDBsum8bo5
PubMed37669040
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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