Structure of PDB 5g0v Chain B Binding Site BS02

Receptor Information
>5g0v Chain B (length=258) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRIT
DRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQT
GMNPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSR
AMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMGEEA
GAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYAD
GGAHTQLL
Ligand information
Ligand IDJDD
InChIInChI=1S/C24H28N6O2/c1-25-23(31)18-29(20-10-15-28(16-11-20)22-5-2-3-12-26-22)24(32)17-19-6-8-21(9-7-19)30-14-4-13-27-30/h2-9,12-14,20H,10-11,15-18H2,1H3,(H,25,31)
InChIKeyYEXLLXYWKQMRML-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CNC(=O)CN(C1CCN(CC1)c2ccccn2)C(=O)Cc3ccc(cc3)n4cccn4
FormulaC24 H28 N6 O2
NameN-[2-(methylamino)-2-oxidanylidene-ethyl]-2-(4-pyrazol-1-ylphenyl)-N-(1-pyridin-2-ylpiperidin-4-yl)ethanamide
ChEMBLCHEMBL4163218
DrugBank
ZINCZINC000584905575
PDB chain5g0v Chain B Residue 1271 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5g0v Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Resolution1.79 Å
Binding residue
(original residue number in PDB)		F41 D42 R43 G96 F97 M98 M103 M161 A198 M199
Binding residue
(residue number reindexed from 1)		F40 D41 R42 G95 F96 M97 M102 M158 A195 M196
Annotation score1
Binding affinityMOAD: ic50=5.917uM
BindingDB: IC50=5900nM,Kd=37nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y158 K165
Catalytic site (residue number reindexed from 1) Y155 K162
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:5g0v, PDBe:5g0v, PDBj:5g0v
PDBsum5g0v
PubMed27864515
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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