Structure of PDB 2zhq Chain H Binding Site BS03

Receptor Information
>2zhq 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
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPS
VLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGP
FVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG
Ligand information
Ligand ID27U
InChIInChI=1S/C22H26N4O2/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/h1-3,5-6,8-9,11-12,19H,4,7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1
InChIKeyRNZKCCPFUWHBFY-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCC(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=N)N
OpenEye OEToolkits 1.7.0[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CCc3ccccc3)\N
ACDLabs 12.01O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CCc2ccccc2)CCC3
CACTVS 3.370NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CCc3ccccc3)cc1
CACTVS 3.370NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCc3ccccc3)cc1
FormulaC22 H26 N4 O2
NameN-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide
ChEMBLCHEMBL1198147
DrugBankDB06942
ZINCZINC000039029430
PDB chain2zhq Chain H Residue 501 [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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PDB2zhq Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		H57 Y60A L99 D189 A190 V213 W215 G216
Binding residue
(residue number reindexed from 1)		H43 Y47 L96 D191 A192 V217 W219 G220
Annotation score1
Binding affinityMOAD: Ki=0.75uM
BindingDB: Ki=220nM
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:2zhq, PDBe:2zhq, PDBj:2zhq
PDBsum2zhq
PubMed20156458
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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