Structure of PDB 6ts7 Chain A Binding Site BS01

Receptor Information
>6ts7 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 IDNWE
InChIInChI=1S/C24H23NO3/c26-24(27)14-21-5-1-2-7-23(21)28-16-17-4-3-6-19(12-17)20-9-8-18-10-11-25-15-22(18)13-20/h1-9,12-13,25H,10-11,14-16H2,(H,26,27)
InChIKeyPKSHGMOAJDEGBL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CC(=O)O)OCc2cccc(c2)c3ccc4c(c3)CNCC4
CACTVS 3.385OC(=O)Cc1ccccc1OCc2cccc(c2)c3ccc4CCNCc4c3
FormulaC24 H23 N O3
Name2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid
ChEMBLCHEMBL4637306
DrugBank
ZINC
PDB chain6ts7 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ts7 Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
Resolution2.63 Å
Binding residue
(original residue number in PDB)
H57 D189 A190 C191 K192 G193 S195
Binding residue
(residue number reindexed from 1)
H44 D182 A183 C184 K185 G186 S188
Annotation score1
Binding affinityBindingDB: IC50=400nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 K192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H44 D93 K185 G186 D187 S188 G189
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:6ts7, PDBe:6ts7, PDBj:6ts7
PDBsum6ts7
PubMed32551603
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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