Structure of PDB 2zg0 Chain H Binding Site BS03

Receptor Information
>2zg0 Chain H (length=249) 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
FVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
Ligand information
Ligand ID50U
InChIInChI=1S/C22H32N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h8-9,11-12,16,19H,1-7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1
InChIKeyDOTBZTLJSXFKCP-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CCC3CCCCC3)cc1
OpenEye OEToolkits 1.7.5[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3)\N
CACTVS 3.385NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3)cc1
OpenEye OEToolkits 1.7.5c1cc(ccc1CNC(=O)C2CCCN2C(=O)CCC3CCCCC3)C(=N)N
ACDLabs 12.01O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CCC2CCCCC2)CCC3
FormulaC22 H32 N4 O2
Name(S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide
ChEMBLCHEMBL1198138
DrugBankDB07131
ZINCZINC000039018741
PDB chain2zg0 Chain H Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2zg0 Exploring thrombin S3 pocket
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H57 Y60A E97A N98 D189 A190 V213 W215 G216
Binding residue
(residue number reindexed from 1)		H43 Y47 E94 N95 D191 A192 V217 W219 G220
Annotation score1
Binding affinityBindingDB: Ki=1170nM
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:2zg0, PDBe:2zg0, PDBj:2zg0
PDBsum2zg0
PubMed
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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