Structure of PDB 6ts6 Chain A Binding Site BS01

Receptor Information
>6ts6 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 IDNW5
InChIInChI=1S/C27H26N2O4/c1-27(2,16-28)21-10-17(14-32-24-6-4-3-5-19(24)13-26(30)31)9-20(11-21)18-7-8-25-22(12-18)23(29)15-33-25/h3-12,23H,13-15,29H2,1-2H3,(H,30,31)/t23-/m1/s1
InChIKeySRKDCGUSWAONMJ-HSZRJFAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C#N)c1cc(cc(c1)c2ccc3c(c2)C(CO3)N)COc4ccccc4CC(=O)O
CACTVS 3.385CC(C)(C#N)c1cc(COc2ccccc2CC(O)=O)cc(c1)c3ccc4OC[CH](N)c4c3
OpenEye OEToolkits 2.0.7CC(C)(C#N)c1cc(cc(c1)c2ccc3c(c2)[C@@H](CO3)N)COc4ccccc4CC(=O)O
CACTVS 3.385CC(C)(C#N)c1cc(COc2ccccc2CC(O)=O)cc(c1)c3ccc4OC[C@@H](N)c4c3
FormulaC27 H26 N2 O4
Name2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid
ChEMBLCHEMBL4636415
DrugBank
ZINC
PDB chain6ts6 Chain A Residue 307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ts6 Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
Resolution1.33 Å
Binding residue
(original residue number in PDB)		H57 D189 A190 C191 K192 G193 S195 T213 W215 G216 G218 C219
Binding residue
(residue number reindexed from 1)		H44 D182 A183 C184 K185 G186 S188 T206 W208 G209 G211 C212
Annotation score1
Binding affinityMOAD: ic50=0.004uM
BindingDB: IC50=50nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ts6, PDBe:6ts6, PDBj:6ts6
PDBsum6ts6
PubMed32551603
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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