Structure of PDB 1ghw Chain H Binding Site BS02

Receptor Information
>1ghw Chain H (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQP
SVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGG
PFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
Ligand information
Ligand IDBMZ
InChIInChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)/p+1
InChIKeyURJKRCBBKTXOHS-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04Oc3ccccc3c2nc1cc(ccc1n2)\C(=[NH2+])N
OpenEye OEToolkits 1.5.0c1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)O
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ccccc3O
FormulaC14 H13 N4 O
Name2-(2-HYDROXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
ChEMBL
DrugBankDB02287
ZINC
PDB chain1ghw Chain H Residue 246 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ghw A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H57 W60D D189 A190 E192 S195 V213
Binding residue
(residue number reindexed from 1)		H43 W50 D192 A193 E195 S198 V218
Annotation score1
Binding affinityMOAD: Ki=4uM
PDBbind-CN: -logKd/Ki=4.20,Ki=63uM
Enzymatic activity
Enzyme Commision number 3.4.21.5: thrombin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005509 calcium ion binding
Biological Process
GO:0006508 proteolysis
GO:0007596 blood coagulation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1ghw, PDBe:1ghw, PDBj:1ghw
PDBsum1ghw
PubMed11292354
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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