Structure of PDB 1ett Chain H Binding Site BS01

Receptor Information
>1ett Chain H (length=259) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGQDAEVGLSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTVDDLLVRIGKHSRTRYERKVEKISMLDKIYIHPRYNWKENLDRDI
ALLKLKRPIELSDYIHPVCLPDKQTAAKLLHAGFKGRVTGWGNRRETWTT
SVAEVQPSVLQVVNLPLVERPVCKASTRIRITDNMFCAGYKPGEGKRGDA
CEGDSGGPFVMKSPYNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWI
QKVIDRLGS
Ligand information
Ligand ID4QQ
InChIInChI=1S/C22H28N4O3S/c1-16-5-11-19(12-6-16)30(28,29)25-20(22(27)26-13-3-2-4-14-26)15-17-7-9-18(10-8-17)21(23)24/h5-12,20,25H,2-4,13-15H2,1H3,(H3,23,24)/t20-/m0/s1
InChIKeyPMAVBGMUJOOBHN-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C(\c1ccc(cc1)C[C@@H](C(=O)N2CCCCC2)NS(=O)(=O)c3ccc(cc3)C)/N
ACDLabs 12.01S(=O)(=O)(c1ccc(cc1)C)NC(C(N2CCCCC2)=O)Cc3ccc(cc3)\C(=N)N
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)NC(Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3
CACTVS 3.385Cc1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3
CACTVS 3.385Cc1ccc(cc1)[S](=O)(=O)N[CH](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3
FormulaC22 H28 N4 O3 S
Name4-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzene-1-carboximidamide
ChEMBL
DrugBank
ZINC
PDB chain1ett Chain H Residue 301 [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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PDB1ett Refined 2.3 A X-ray crystal structure of bovine thrombin complexes formed with the benzamidine and arginine-based thrombin inhibitors NAPAP, 4-TAPAP and MQPA. A starting point for improving antithrombotics.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D D189 A190 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 D199 A200 W227 G228 G230
Annotation score1
Binding affinityMOAD: Ki=1.3uM
PDBbind-CN: -logKd/Ki=5.89,Ki=1.3uM
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:1ett, PDBe:1ett, PDBj:1ett
PDBsum1ett
PubMed1518046
UniProtP00735|THRB_BOVIN Prothrombin (Gene Name=F2)

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