Structure of PDB 4trj Chain A Binding Site BS02

Receptor Information
>4trj Chain A (length=268) Species: 83331 (Mycobacterium tuberculosis CDC1551) [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 ID665
InChIInChI=1S/C17H21BrN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22)/t12-/m0/s1
InChIKeyMVPIURCUINFSAB-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Brc1cccc(NC(=O)[CH]2CN(C3CCCCC3)C(=O)C2)c1
CACTVS 3.341Brc1cccc(NC(=O)[C@@H]2CN(C3CCCCC3)C(=O)C2)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Br)NC(=O)[C@H]2CC(=O)N(C2)C3CCCCC3
ACDLabs 10.04Brc1cccc(c1)NC(=O)C3CC(=O)N(C2CCCCC2)C3
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Br)NC(=O)C2CC(=O)N(C2)C3CCCCC3
FormulaC17 H21 Br N2 O2
Name(3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE
ChEMBL
DrugBankDB07192
ZINCZINC000000851723
PDB chain4trj Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4trj Pyrrolidine carboxamides as a novel class of inhibitors of enoyl acyl carrier protein reductase from Mycobacterium tuberculosis
Resolution1.73 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=0.89uM
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:0016491 oxidoreductase activity
GO:0050343 trans-2-enoyl-CoA reductase (NADH) activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4trj, PDBe:4trj, PDBj:4trj
PDBsum4trj
PubMed17034137
UniProtP9WGR0|INHA_MYCTO Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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