Structure of PDB 2zdv Chain H Binding Site BS03

Receptor Information
>2zdv 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
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETQPS
VLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGP
FVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG
Ligand information
Ligand ID37U
InChIInChI=1S/C21H24FN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
InChIKeyJGZSVYZIJHGHMA-MOPGFXCFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cccc(c3)F)N
CACTVS 3.370N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cccc(F)c3
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3cccc(c3)F)N
ACDLabs 12.01O=C(NCc1cccc(F)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
CACTVS 3.370N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cccc(F)c3
FormulaC21 H24 F N3 O2
NameD-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide;
(2S)-1-((2R)-2-amino-3-phenyl-propanoyl)-N-((3-fluorophenyl)methyl)pyrrolidine-2-carboxamide
ChEMBL
DrugBankDB07027
ZINCZINC000039020704
PDB chain2zdv 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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PDB2zdv Exploring Thrombin S1 pocket
Resolution1.72 Å
Binding residue
(original residue number in PDB)		Y60A W60D A190 V213 S214 W215 G216
Binding residue
(residue number reindexed from 1)		Y47 W50 A192 V217 S218 W219 G220
Annotation score1
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:2zdv, PDBe:2zdv, PDBj:2zdv
PDBsum2zdv
PubMed
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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