Structure of PDB 8otm Chain C Binding Site BS01

Receptor Information
>8otm 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 IDVZI
InChIInChI=1S/C26H20N4O5/c31-22-12-17(10-11-24(22)34-20-7-2-1-3-8-20)15-30-16-19(28-29-30)14-27-25(32)21-13-18-6-4-5-9-23(18)35-26(21)33/h1-13,16,31H,14-15H2,(H,27,32)
InChIKeyVYCONRDQVKDCGH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cc(Cn2cc(CNC(=O)C3=Cc4ccccc4OC3=O)nn2)ccc1Oc5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccc(cc2O)Cn3cc(nn3)CNC(=O)C4=Cc5ccccc5OC4=O
FormulaC26 H20 N4 O5
Name2-oxidanylidene-~{N}-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methyl]chromene-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8otm Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8otm Discovery of new diaryl ether inhibitors against Mycobacterium tuberculosis targeting the minor portal of InhA.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L268 L269
Binding residue
(residue number reindexed from 1)		L266 L267
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
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Cellular Component
External links
PDB RCSB:8otm, PDBe:8otm, PDBj:8otm
PDBsum8otm
PubMed37482022
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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