Structure of PDB 8bo6 Chain AAA Binding Site BS01

Receptor Information
>8bo6 Chain AAA (length=237) 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
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQA
Ligand information
Ligand IDQW0
InChIInChI=1S/C21H16Cl2N10O/c22-13-3-5-16(33-10-26-31-32-33)11(7-13)2-6-18(34)25-9-17-27-19(20(23)28-17)12-1-4-14-15(8-12)29-30-21(14)24/h1-8,10H,9H2,(H,25,34)(H,27,28)(H3,24,29,30)/b6-2+
InChIKeyJWIWXNMAPDVMPI-QHHAFSJGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1c3c(nc([nH]3)CNC(=O)C=Cc4cc(ccc4n5cnnn5)Cl)Cl)[nH]nc2N
CACTVS 3.385Nc1n[nH]c2cc(ccc12)c3[nH]c(CNC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5)nc3Cl
CACTVS 3.385Nc1n[nH]c2cc(ccc12)c3[nH]c(CNC(=O)C=Cc4cc(Cl)ccc4n5cnnn5)nc3Cl
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1c3c(nc([nH]3)CNC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl)Cl)[nH]nc2N
FormulaC21 H16 Cl2 N10 O
Name(~{E})-~{N}-[[5-(3-azanyl-1~{H}-indazol-6-yl)-4-chloranyl-1~{H}-imidazol-2-yl]methyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide
ChEMBL
DrugBank
ZINC
PDB chain8bo6 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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PDB8bo6 Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		R413 H414 Y521 I528 D569 A570 C571 K572 G573 S575 W595 G596 G598 C599 V607 Y608
Binding residue
(residue number reindexed from 1)		R26 H27 Y134 I141 D182 A183 C184 K185 G186 S188 W208 G209 G211 C212 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:8bo6, PDBe:8bo6, PDBj:8bo6
PDBsum8bo6
PubMed37669040
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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