Structure of PDB 6b77 Chain B Binding Site BS02

Receptor Information
>6b77 Chain B (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVGGLVALRGAHPYIAALYWGHSFCAGSLIAPCWVLTAAHCLQDRPAPED
LTVVLGQERRNHSCEPCQTLAVRSYRLHEAFSPVSYQHDLALLRLQEDAD
GSCALLSPYVQPVCLPSGAARPSETTLCQVAGWGHQFEGAEEYASFLQEA
QVPFLSLERCSAPDVHGSSILPGMLCAGFLEGGTDACQGDSGGPLVCEDQ
AAERRLTLQGIISWGSGCGDRNKPGVYTDVAYYLAWIREHTVS
Ligand information
Ligand IDCWV
InChIInChI=1S/C15H13BN2O2/c17-15-14-5-4-11(8-12(14)6-7-18-15)10-2-1-3-13(9-10)16(19)20/h1-9,19-20H,(H2,17,18)
InChIKeyCCUGLTODPQTEBR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6B(c1cccc(c1)c2ccc3c(c2)ccnc3N)(O)O
CACTVS 3.385Nc1nccc2cc(ccc12)c3cccc(c3)B(O)O
ACDLabs 12.01B(O)(O)c3cccc(c2cc1ccnc(N)c1cc2)c3
FormulaC15 H13 B N2 O2
Name[3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid
ChEMBL
DrugBank
ZINC
PDB chain6b77 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6b77 Structures of human plasma beta-factor XIIa cocrystallized with potent inhibitors.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		H57 D189 A190 C191 Q192 G193 S195 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H40 D185 A186 C187 Q188 G189 S191 W214 G215 G217
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195
Catalytic site (residue number reindexed from 1) H40 D89 Q188 G189 D190 S191
Enzyme Commision number 3.4.21.38: coagulation factor XIIa.
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:6b77, PDBe:6b77, PDBj:6b77
PDBsum6b77
PubMed29519898
UniProtP00748|FA12_HUMAN Coagulation factor XII (Gene Name=F12)

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