Structure of PDB 8bo7 Chain AAA Binding Site BS01

Receptor Information
>8bo7 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 IDQW6
InChIInChI=1S/C28H28ClN3O6/c1-37-25-16-32(26(33)14-23(25)22-12-19(29)8-5-18(22)15-30)24(13-21-4-2-3-11-38-21)27(34)31-20-9-6-17(7-10-20)28(35)36/h5-10,12,21,24H,2-4,11,13-14,16H2,1H3,(H,31,34)(H,35,36)/t21-,24-/m0/s1
InChIKeyXPOJHDGTOPIBNZ-URXFXBBRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC1=C(CC(=O)N(C1)[C@@H](C[C@@H]2CCCCO2)C(=O)Nc3ccc(cc3)C(O)=O)c4cc(Cl)ccc4C#N
OpenEye OEToolkits 3.1.0.0COC1=C(CC(=O)N(C1)[C@@H](C[C@@H]2CCCCO2)C(=O)Nc3ccc(cc3)C(=O)O)c4cc(ccc4C#N)Cl
OpenEye OEToolkits 3.1.0.0COC1=C(CC(=O)N(C1)C(CC2CCCCO2)C(=O)Nc3ccc(cc3)C(=O)O)c4cc(ccc4C#N)Cl
CACTVS 3.385COC1=C(CC(=O)N(C1)[CH](C[CH]2CCCCO2)C(=O)Nc3ccc(cc3)C(O)=O)c4cc(Cl)ccc4C#N
FormulaC28 H28 Cl N3 O6
Name4-[[(2~{S})-2-[4-(5-chloranyl-2-cyano-phenyl)-3-methoxy-6-oxidanylidene-2,5-dihydropyridin-1-yl]-3-[(2~{S})-oxan-2-yl]propanoyl]amino]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain8bo7 Chain AAA Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8bo7 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 H431 Y521 I528 A570 C571 K572 G573 S575 T593 W595 G596 G598 C599 G606 V607 Y608
Binding residue
(residue number reindexed from 1)		R26 H44 Y134 I141 A183 C184 K185 G186 S188 T206 W208 G209 G211 C212 G219 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:8bo7, PDBe:8bo7, PDBj:8bo7
PDBsum8bo7
PubMed37669040
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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