Structure of PDB 1ghy Chain H Binding Site BS03

Receptor Information
>1ghy 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 ID121
InChIInChI=1S/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18)/p+1
InChIKeyFQCDQFDJHSXQKY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04Oc3cccnc3c2nc1cc(ccc1n2)\C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ncccc3O
OpenEye OEToolkits 1.5.0c1cc(c(nc1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)O
FormulaC13 H12 N5 O
Name2-(3-HYDROXY-PYRIDIN-2-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
ChEMBL
DrugBank
ZINC
PDB chain1ghy 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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PDB1ghy 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 W60D D189 A190 C191 E192 S195 S214 G216 G219
Binding residue
(residue number reindexed from 1)		H43 W50 D192 A193 C194 E195 S198 S219 G221 G223
Annotation score1
Binding affinityMOAD: Ki=0.008uM
PDBbind-CN: -logKd/Ki=8.10,Ki=0.008uM
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
View graph for
Biological Process
External links
PDB RCSB:1ghy, PDBe:1ghy, PDBj:1ghy
PDBsum1ghy
PubMed11292354
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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