Structure of PDB 2zhe Chain H Binding Site BS03

Receptor Information
>2zhe 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 ID13U
InChIInChI=1S/C23H35N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16H2,(H3,24,25)(H,27,30)/t20-/m0/s1
InChIKeyMMLOIDMSBRJZAE-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1cc(ccc1CNC(=O)C2CCCN2C(=O)CNC3CCCCCCC3)C(=N)N
CACTVS 3.385NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CNC3CCCCCCC3)cc1
CACTVS 3.385NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCCCC3)cc1
OpenEye OEToolkits 1.7.5[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCCCC3)\N
ACDLabs 10.04O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCCCCC2)CCC3
FormulaC23 H35 N5 O2
NameN-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide;
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)ethanoyl]pyrrolidine-2-carboxamide
ChEMBL
DrugBankDB06858
ZINCZINC000039025304
PDB chain2zhe 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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PDB2zhe Exploring thrombin S3 pocket
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D L99 I174 D189 A190 V213 W215 G216
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 L96 I171 D191 A192 V217 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:2zhe, PDBe:2zhe, PDBj:2zhe
PDBsum2zhe
PubMed
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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