Structure of PDB 2zgb Chain H Binding Site BS03

Receptor Information
>2zgb 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
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEQPSV
LQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPF
VMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG
Ligand information
Ligand ID21U
InChIInChI=1S/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/t15-,16+/m1/s1
InChIKeyFHVBVJXZKNCSLP-CVEARBPZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cccc(c2)Cl)N
CACTVS 3.341CC(C)C[CH](N)C(=O)N1CCC[CH]1C(=O)NCc2cccc(Cl)c2
CACTVS 3.341CC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2cccc(Cl)c2
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)N1CCCC1C(=O)NCc2cccc(c2)Cl)N
ACDLabs 10.04O=C(NCc1cccc(Cl)c1)C2N(C(=O)C(N)CC(C)C)CCC2
FormulaC18 H26 Cl N3 O2
NameD-leucyl-N-(3-chlorobenzyl)-L-prolinamide
ChEMBLCHEMBL1229801
DrugBankDB06911
ZINCZINC000039024956
PDB chain2zgb Chain H Residue 1801 [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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PDB2zgb Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D A190 S195 V213 S214 W215 G216 F227
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 A191 S196 V216 S217 W218 G219 F230
Annotation score1
Binding affinityMOAD: Ki=0.54uM
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:2zgb, PDBe:2zgb, PDBj:2zgb
PDBsum2zgb
PubMed20156458
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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