Structure of PDB 3tu7 Chain H Binding Site BS02

Receptor Information
>3tu7 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 ID0BM
InChIInChI=1S/C22H34N6O4S/c1-33(31,32)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)25-15-17-9-12-27(13-10-17)22(23)24/h2-4,6-7,17-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29)/t18-,19+/m1/s1
InChIKeyUCVAQBJLJIKTFJ-MOPGFXCFSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[S](=O)(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCC3CCN(CC3)C(N)=N
CACTVS 3.370C[S](=O)(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCC3CCN(CC3)C(N)=N
OpenEye OEToolkits 1.7.2CS(=O)(=O)NC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NCC3CCN(CC3)C(=N)N
ACDLabs 12.01O=C(NCC1CCN(C(=[N@H])N)CC1)C3N(C(=O)C(NS(=O)(=O)C)Cc2ccccc2)CCC3
OpenEye OEToolkits 1.7.2[H]/N=C(\N)/N1CCC(CC1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)C
FormulaC22 H34 N6 O4 S
NameN-(methylsulfonyl)-D-phenylalanyl-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-L-prolinamide
ChEMBLCHEMBL356065
DrugBank
ZINCZINC000003807291
PDB chain3tu7 Chain H Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tu7 Molecular design and structure-activity relationships leading to the potent, selective, and orally active thrombin active site inhibitor BMS-189664.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		Y60A N98 L99 I174 D189 A190 E192 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		Y47 N95 L96 I171 D191 A192 E194 S218 W219 G220 G222
Annotation score1
Binding affinityMOAD: Ki=8.17nM
PDBbind-CN: -logKd/Ki=8.09,Ki=8.17nM
BindingDB: Ki=8.2nM,IC50=46nM
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:3tu7, PDBe:3tu7, PDBj:3tu7
PDBsum3tu7
PubMed11738570
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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