Structure of PDB 2c8z Chain B Binding Site BS03

Receptor Information
>2c8z 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 IDC2A
InChIInChI=1S/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2
InChIKeyBJFPYGGTDAYECS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCc1cccc(Cl)c1
ACDLabs 10.04Clc1cc(ccc1)CN
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)CN
FormulaC7 H8 Cl N
Name1-(3-CHLOROPHENYL)METHANAMINE;
INHIBITOR OF THROMBIN
ChEMBLCHEMBL12957
DrugBank
ZINCZINC000000164422
PDB chain2c8z 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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PDB2c8z Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
Resolution2.14 Å
Binding residue
(original residue number in PDB)		D189 A190 V213 W215 G216 G226 F227
Binding residue
(residue number reindexed from 1)		D191 A192 V217 W219 G220 G230 F231
Annotation score1
Binding affinityMOAD: ic50>1mM
BindingDB: IC50=300000nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2c8z, PDBe:2c8z, PDBj:2c8z
PDBsum2c8z
PubMed16480269
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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