Structure of PDB 3u9a Chain H Binding Site BS03

Receptor Information
>3u9a Chain H (length=251) 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
G
Ligand information
Ligand IDS33
InChIInChI=1S/C32H34Cl2N6O6S/c1-46-29-11-10-25(14-26(29)34)47(44,45)39-27(15-30(41)37-18-21-6-4-20(16-35)5-7-21)32(43)40-12-2-3-28(40)31(42)38-19-23-13-24(33)9-8-22(23)17-36/h4-11,13-14,27-28,39H,2-3,12,15,17-19,36H2,1H3,(H,37,41)(H,38,42)/t27-,28-/m0/s1
InChIKeyMSHHPYQVXLZTQG-NSOVKSMOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2COc1ccc(cc1Cl)S(=O)(=O)NC(CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCCC3C(=O)NCc4cc(ccc4CN)Cl
OpenEye OEToolkits 1.7.2COc1ccc(cc1Cl)S(=O)(=O)N[C@@H](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[C@H]3C(=O)NCc4cc(ccc4CN)Cl
CACTVS 3.370COc1ccc(cc1Cl)[S](=O)(=O)N[C@@H](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[C@H]3C(=O)NCc4cc(Cl)ccc4CN
ACDLabs 12.01O=C(NCc1cc(Cl)ccc1CN)C4N(C(=O)C(NS(=O)(=O)c2ccc(OC)c(Cl)c2)CC(=O)NCc3ccc(C#N)cc3)CCC4
CACTVS 3.370COc1ccc(cc1Cl)[S](=O)(=O)N[CH](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[CH]3C(=O)NCc4cc(Cl)ccc4CN
FormulaC32 H34 Cl2 N6 O6 S
Name(2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2S)-2-[(3-chloranyl-4-methoxy-phenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000098209386
PDB chain3u9a Chain H Residue 1 [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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PDB3u9a Thrombin Inhibition
Resolution1.58 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D E97A N98 A190 S195 V213 S214 W215 G216 E217 G219 R221A F227
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 E94 N95 A193 S198 V218 S219 W220 G221 E222 G223 R226 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:3u9a, PDBe:3u9a, PDBj:3u9a
PDBsum3u9a
PubMed
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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