Structure of PDB 2c90 Chain B Binding Site BS03

Receptor Information
>2c90 Chain B (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPS
VLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGP
FVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG
E
Ligand information
Ligand IDC1M
InChIInChI=1S/C7H5ClN4/c8-6-1-3-7(4-2-6)12-5-9-10-11-12/h1-5H
InChIKeyFVXFXVKZUVWQGE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Clc1ccc(cc1)n2cnnn2
ACDLabs 10.04Clc1ccc(cc1)n2nnnc2
OpenEye OEToolkits 1.6.1c1cc(ccc1n2cnnn2)Cl
FormulaC7 H5 Cl N4
Name1-(4-CHLOROPHENYL)-1H-TETRAZOLE;
INHIBITOR OF THROMBIN
ChEMBLCHEMBL440394
DrugBank
ZINCZINC000000114300
PDB chain2c90 Chain B Residue 1250 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2c90 Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
Resolution2.25 Å
Binding residue
(original residue number in PDB)		A190 C191 E192 V213 W215 C220 G226 F227
Binding residue
(residue number reindexed from 1)		A192 C193 E194 V217 W219 C223 G230 F231
Annotation score1
Binding affinityMOAD: ic50=330uM
PDBbind-CN: -logKd/Ki=3.48,IC50=330uM
BindingDB: IC50=330000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 E192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H43 D99 E194 G195 D196 S197 G198
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:2c90, PDBe:2c90, PDBj:2c90
PDBsum2c90
PubMed16480269
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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