Structure of PDB 2nsd Chain B Binding Site BS02

Receptor Information
>2nsd Chain B (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 B 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 M199 L218 E219
Binding residue
(residue number reindexed from 1)		G95 F148 Y157 P192 M198 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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