Structure of PDB 8otn Chain C Binding Site BS02

Receptor Information
>8otn Chain C (length=267) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITD
RLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTG
MGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPS
RAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAI
VGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPA
TTGDIIYADGGAHTQLL
Ligand information
Ligand IDVZR
InChIInChI=1S/C26H21N3O5/c1-17-11-26(31)34-25-13-21(8-9-22(17)25)32-16-19-15-29(28-27-19)14-18-7-10-24(23(30)12-18)33-20-5-3-2-4-6-20/h2-13,15,30H,14,16H2,1H3
InChIKeyZRIHXCXHNUJXDW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1=CC(=O)Oc2cc(OCc3cn(Cc4ccc(Oc5ccccc5)c(O)c4)nn3)ccc12
OpenEye OEToolkits 2.0.7CC1=CC(=O)Oc2c1ccc(c2)OCc3cn(nn3)Cc4ccc(c(c4)O)Oc5ccccc5
FormulaC26 H21 N3 O5
Name4-methyl-7-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methoxy]chromen-2-one
ChEMBL
DrugBank
ZINC
PDB chain8otn Chain C Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8otn Discovery of new diaryl ether inhibitors against Mycobacterium tuberculosis targeting the minor portal of InhA.
Resolution1.962 Å
Binding residue
(original residue number in PDB)		G96 F97 F149 M155 P156 Y158 M161 A198 I202 V203 Q214 L218
Binding residue
(residue number reindexed from 1)		G94 F95 F147 M153 P154 Y156 M159 A196 I200 V201 Q212 L216
Annotation score1
Enzymatic activity
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
View graph for
Cellular Component
External links
PDB RCSB:8otn, PDBe:8otn, PDBj:8otn
PDBsum8otn
PubMed37482022
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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