Structure of PDB 6t7p Chain A Binding Site BS02

Receptor Information
>6t7p Chain A (length=237) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGTNSSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCFDGLP
LQDVWRIYSGILNLSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQ
APLNYTEFQKPICLPSKGDTSTIYTNCWVTGWGFSKEKGEIQNILQKVNI
PLVTNEECQKRYQDYKITQRMVCAGYKEGGKDACKGDSGGPLVCKHNGMW
RLVGITSWGEGCARREQPGVYTKVAEYMDWILEKTQS
Ligand information
Ligand IDMU8
InChIInChI=1S/C26H24ClN3O3/c27-19-7-4-8-20(13-19)29-25(31)23-11-18(16-5-2-1-3-6-16)14-30(23)26(32)17-9-10-21-22(28)15-33-24(21)12-17/h1-10,12-13,18,22-23H,11,14-15,28H2,(H,29,31)/t18-,22+,23-/m0/s1
InChIKeyWXCDYJQWHUGJRV-NMNUPHIUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2C[C@H](N(C2)C(=O)c3ccc4c(c3)OC[C@H]4N)C(=O)Nc5cccc(c5)Cl
CACTVS 3.385N[C@@H]1COc2cc(ccc12)C(=O)N3C[C@H](C[C@H]3C(=O)Nc4cccc(Cl)c4)c5ccccc5
CACTVS 3.385N[CH]1COc2cc(ccc12)C(=O)N3C[CH](C[CH]3C(=O)Nc4cccc(Cl)c4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CC(N(C2)C(=O)c3ccc4c(c3)OCC4N)C(=O)Nc5cccc(c5)Cl
FormulaC26 H24 Cl N3 O3
Name(2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6t7p Chain A Residue 314 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6t7p Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
Resolution1.416 Å
Binding residue
(original residue number in PDB)		L41 H57 D189 A190 C191 K192 G193 S195 W215 G216 G219
Binding residue
(residue number reindexed from 1)		L28 H44 D182 A183 C184 K185 G186 S188 W208 G209 G211
Annotation score1
Binding affinityMOAD: Ki=0.97uM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 K192 G193 D194 S195
Catalytic site (residue number reindexed from 1) H44 D93 K185 G186 D187 S188
Enzyme Commision number 3.4.21.34: plasma kallikrein.
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:6t7p, PDBe:6t7p, PDBj:6t7p
PDBsum6t7p
PubMed32551603
UniProtP03952|KLKB1_HUMAN Plasma kallikrein (Gene Name=KLKB1)

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