Structure of PDB 2nsd Chain A Binding Site BS02

Receptor Information
>2nsd 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 ID4PI
InChIInChI=1S/C20H23NO/c1-16-7-9-19(10-8-16)20(22)21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3
InChIKeyDVOLWKZEIDCCES-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		Cc1ccc(cc1)C(=O)N2CCC(CC2)Cc3ccccc3
ACDLabs 10.04O=C(c1ccc(cc1)C)N3CCC(Cc2ccccc2)CC3
FormulaC20 H23 N O
NameN-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE;
(4-BENZYLPIPERIDIN-1-YL)(P-TOLYL)METHANONE
ChEMBLCHEMBL240530
DrugBankDB07123
ZINCZINC000001295794
PDB chain2nsd Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2nsd Inhibition of the Mycobacterium tuberculosis enoyl acyl carrier protein reductase InhA by arylamides.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G96 F149 Y158 P193 L218 E219
Binding residue
(residue number reindexed from 1)		G95 F148 Y157 P192 L217 E218
Annotation score1
Binding affinityMOAD: ic50=5.16uM
BindingDB: IC50=5160nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2nsd, PDBe:2nsd, PDBj:2nsd
PDBsum2nsd
PubMed17723305
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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