Structure of PDB 5a2m Chain H Binding Site BS03

Receptor Information
>5a2m 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
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQP
SVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGG
PFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
Ligand information
Ligand IDWX5
InChIInChI=1S/C26H35ClN6O5S/c27-21-11-10-19(16-34)20(14-21)15-31-24(35)23-9-5-13-33(23)25(36)22(8-4-12-30-26(28)29)32-39(37,38)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,14,22-23,32,34H,4-5,8-9,12-13,15-17H2,(H,31,35)(H4,28,29,30)/t22-,23+/m1/s1
InChIKeyLWHZTVPXBHYWTP-PKTZIBPZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CS(=O)(=O)NC(CCCNC(=N)N)C(=O)N2CCCC2C(=O)NCc3cc(ccc3CO)Cl
OpenEye OEToolkits 1.7.6[H]/N=C(\N)/NCCC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(ccc2CO)Cl)NS(=O)(=O)Cc3ccccc3
CACTVS 3.385NC(=N)NCCC[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CO
CACTVS 3.385NC(=N)NCCC[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CO
FormulaC26 H35 Cl N6 O5 S
Name(2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000584905743
PDB chain5a2m Chain H Residue 1249 [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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PDB5a2m Thrombin Inhibition
Resolution1.4 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D I174 A190 E192 S195 V213 S214 W215 G216 E217 G219 F227
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 I172 A193 E195 S198 V218 S219 W220 G221 E222 G223 F232
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:5a2m, PDBe:5a2m, PDBj:5a2m
PDBsum5a2m
PubMed
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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