Structure of PDB 5ugs Chain E Binding Site BS02

Receptor Information
>5ugs Chain E (length=268) Species: 1773 (Mycobacterium tuberculosis) [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 IDXT5
InChIInChI=1S/C19H19N3O2/c1-13-4-2-3-5-18(13)24-19-9-6-14(10-17(19)23)11-22-12-16(20-21-22)15-7-8-15/h2-6,9-10,12,15,23H,7-8,11H2,1H3
InChIKeyVWPWFFSOJLWTDA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccccc1Oc2ccc(Cn3cc(nn3)C4CC4)cc2O
OpenEye OEToolkits 2.0.6Cc1ccccc1Oc2ccc(cc2O)Cn3cc(nn3)C4CC4
FormulaC19 H19 N3 O2
Name5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-(2-methylphenoxy)phenol
ChEMBL
DrugBank
ZINCZINC000584905757
PDB chain5ugs Chain E Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ugs Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G96 F97 F149 Y158 A198 M199 I202 V203 Q214 L218
Binding residue
(residue number reindexed from 1)		G95 F96 F148 Y157 A197 M198 I201 V202 Q213 L217
Annotation score1
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:5ugs, PDBe:5ugs, PDBj:5ugs
PDBsum5ugs
PubMed28151657
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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