Structure of PDB 1ghv Chain H Binding Site BS02

Receptor Information
>1ghv 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 ID120
InChIInChI=1S/C13H11N5O/c14-11(15)7-3-4-9-10(6-7)18-12(17-9)8-2-1-5-16-13(8)19/h1-6H,(H3,14,15)(H,16,19)(H,17,18)/p+1
InChIKeyPUOKYJMONGPAIM-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)C3=CC=CNC3=O
OpenEye OEToolkits 1.5.0c1cc2c(cc1C(=[NH2+])N)nc([nH]2)C3=CC=CNC3=O
ACDLabs 10.04O=C3NC=CC=C3c2nc1cc(ccc1n2)\C(=[NH2+])N
FormulaC13 H12 N5 O
Name2-(2-OXO-1,2-DIHYDRO-PYRIDIN-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
ChEMBL
DrugBankDB04442
ZINC
PDB chain1ghv 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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PDB1ghv A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		H57 D189 A190 E192 S195 V213
Binding residue
(residue number reindexed from 1)		H43 D192 A193 E195 S198 V218
Annotation score1
Binding affinityMOAD: Ki=45uM
PDBbind-CN: -logKd/Ki=4.35,Ki=45uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1ghv, PDBe:1ghv, PDBj:1ghv
PDBsum1ghv
PubMed11292354
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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