Structure of PDB 1t4u Chain H Binding Site BS03

Receptor Information
>1t4u Chain H (length=249) 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
FVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
Ligand information
Ligand ID81A
InChIInChI=1S/C20H25N3O7S2/c1-14-9-15(28-12-20(7-8-20)13-29-23-19(21)22)11-16(10-14)30-32(26,27)18-6-4-3-5-17(18)31(2,24)25/h3-6,9-11H,7-8,12-13H2,1-2H3,(H4,21,22,23)
InChIKeyFXPLUZROHGTSCH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/NOCC1(CC1)COc2cc(cc(c2)OS(=O)(=O)c3ccccc3S(=O)(=O)C)C
ACDLabs 10.04O=S(=O)(c1ccccc1S(=O)(=O)Oc3cc(cc(OCC2(CONC(=[N@H])N)CC2)c3)C)C
OpenEye OEToolkits 1.5.0[H]N=C(N)NOCC1(CC1)COc2cc(cc(c2)OS(=O)(=O)c3ccccc3S(=O)(=O)C)C
CACTVS 3.341Cc1cc(OCC2(CC2)CONC(N)=N)cc(O[S](=O)(=O)c3ccccc3[S](C)(=O)=O)c1
FormulaC20 H25 N3 O7 S2
Name2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER
ChEMBLCHEMBL36040
DrugBank
ZINCZINC000029317237
PDB chain1t4u Chain H Residue 4815 [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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PDB1t4u Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H79 D229 C231 E232 W257 G258
Binding residue
(residue number reindexed from 1)		H43 D191 C193 E194 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:1t4u, PDBe:1t4u, PDBj:1t4u
PDBsum1t4u
PubMed15203151
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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