Structure of PDB 6b74 Chain B Binding Site BS02

Receptor Information
>6b74 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 IDBEN
InChIInChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
InChIKeyPXXJHWLDUBFPOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccccc1)/N
CACTVS 3.341NC(=N)c1ccccc1
ACDLabs 10.04[N@H]=C(N)c1ccccc1
OpenEye OEToolkits 1.5.0[H]N=C(c1ccccc1)N
FormulaC7 H8 N2
NameBENZAMIDINE
ChEMBLCHEMBL20936
DrugBank
ZINCZINC000000036634
PDB chain6b74 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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PDB6b74 Structures of human plasma beta-factor XIIa cocrystallized with potent inhibitors.
Resolution2.323 Å
Binding residue
(original residue number in PDB)		D189 A190 Q192 S214 W215 G216
Binding residue
(residue number reindexed from 1)		D185 A186 Q188 S213 W214 G215
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:6b74, PDBe:6b74, PDBj:6b74
PDBsum6b74
PubMed29519898
UniProtP00748|FA12_HUMAN Coagulation factor XII (Gene Name=F12)

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