Structure of PDB 5g0u Chain D Binding Site BS02

Receptor Information
>5g0u Chain D (length=264) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFLIQRITDRLP
AKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGI
NPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAM
PAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGG
ALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTG
DIIYADGGAHTQLL
Ligand information
Ligand ID9CV
InChIInChI=1S/C30H31FN6O2/c1-32-30(38)22-18-26(34-19-21-10-11-25(31)27(17-21)39-24-7-3-2-4-8-24)29(35-20-22)36-23-12-15-37(16-13-23)28-9-5-6-14-33-28/h2-11,14,17-18,20,23,34H,12-13,15-16,19H2,1H3,(H,32,38)(H,35,36)
InChIKeyDAYAIOIYCDOBQR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1cnc(NC2CCN(CC2)c3ccccn3)c(NCc4ccc(F)c(Oc5ccccc5)c4)c1
OpenEye OEToolkits 2.0.5CNC(=O)c1cc(c(nc1)NC2CCN(CC2)c3ccccn3)NCc4ccc(c(c4)Oc5ccccc5)F
FormulaC30 H31 F N6 O2
Name5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide
ChEMBLCHEMBL4163172
DrugBank
ZINCZINC000584905490
PDB chain5g0u Chain D Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5g0u Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Resolution1.73 Å
Binding residue
(original residue number in PDB)		G96 F97 M98 M103 G104 Y158 M161 A198 M199 I202
Binding residue
(residue number reindexed from 1)		G91 F92 M93 M98 G99 Y153 M156 A193 M194 I197
Annotation score1
Binding affinityMOAD: ic50=0.297uM
BindingDB: IC50=297nM,Kd=>100000nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y158 K165
Catalytic site (residue number reindexed from 1) Y153 K160
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:5g0u, PDBe:5g0u, PDBj:5g0u
PDBsum5g0u
PubMed27864515
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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