Structure of PDB 6ts4 Chain A Binding Site BS01

Receptor Information
>6ts4 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
PLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDAGGPLSCKHNEVW
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQ
Ligand information
Ligand IDJ7B
InChIInChI=1S/C22H20N2O3/c23-14-15-5-3-7-16(11-15)17-8-4-9-19(12-17)22(27)24-20-10-2-1-6-18(20)13-21(25)26/h1-12H,13-14,23H2,(H,24,27)(H,25,26)
InChIKeyVEQODTWEXCBUAZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CC(=O)O)NC(=O)c2cccc(c2)c3cccc(c3)CN
CACTVS 3.385NCc1cccc(c1)c2cccc(c2)C(=O)Nc3ccccc3CC(O)=O
FormulaC22 H20 N2 O3
Name2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
ChEMBLCHEMBL4475961
DrugBank
ZINCZINC000223802946
PDB chain6ts4 Chain A Residue 310 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ts4 Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
Resolution1.17 Å
Binding residue
(original residue number in PDB)		H57 D189 C191 K192 G193 A195 W215 G216 G218
Binding residue
(residue number reindexed from 1)		H44 D182 C184 K185 G186 A188 W208 G209 G211
Annotation score1
Binding affinityMOAD: ic50=2.8uM
BindingDB: IC50=2800nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 K192 G193 D194 A195
Catalytic site (residue number reindexed from 1) H44 D93 K185 G186 D187 A188
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:6ts4, PDBe:6ts4, PDBj:6ts4
PDBsum6ts4
PubMed32551603
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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