Structure of PDB 4u0j Chain A Binding Site BS02

Receptor Information
>4u0j Chain A (length=268) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRIT
DRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQT
GMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDP
SRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSA
IVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLP
ATTGDIIYADGGAHTQLL
Ligand information
Ligand ID566
InChIInChI=1S/C17H22N2O2/c20-16-11-13(12-19(16)15-9-5-2-6-10-15)17(21)18-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,18,21)/t13-/m0/s1
InChIKeyBVUSHGJZBZMDML-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)NC(=O)[C@H]2CC(=O)N(C2)C3CCCCC3
OpenEye OEToolkits 1.5.0c1ccc(cc1)NC(=O)C2CC(=O)N(C2)C3CCCCC3
ACDLabs 10.04O=C3N(C1CCCCC1)CC(C(=O)Nc2ccccc2)C3
CACTVS 3.341O=C1C[CH](CN1C2CCCCC2)C(=O)Nc3ccccc3
CACTVS 3.341O=C1C[C@@H](CN1C2CCCCC2)C(=O)Nc3ccccc3
FormulaC17 H22 N2 O2
Name(3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE
ChEMBL
DrugBankDB07155
ZINCZINC000002943677
PDB chain4u0j Chain A Residue 401 [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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PDB4u0j Pyrrolidine carboxamides as a novel class of inhibitors of enoyl acyl carrier protein reductase from Mycobacterium tuberculosis
Resolution1.62 Å
Binding residue
(original residue number in PDB)		G96 M103 A157 Y158 M199 I215
Binding residue
(residue number reindexed from 1)		G95 M102 A156 Y157 M198 I214
Annotation score1
Binding affinityMOAD: ic50=10.66uM
BindingDB: IC50=10660nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y158 K165
Catalytic site (residue number reindexed from 1) Y157 K164
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0005504 fatty acid binding
GO:0016491 oxidoreductase activity
GO:0050343 trans-2-enoyl-CoA reductase (NADH) activity
GO:0070403 NAD+ binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0030497 fatty acid elongation
GO:0046677 response to antibiotic
GO:0071768 mycolic acid biosynthetic process
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4u0j, PDBe:4u0j, PDBj:4u0j
PDBsum4u0j
PubMed17034137
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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