Structure of PDB 5ugt Chain A Binding Site BS02

Receptor Information
>5ugt Chain A (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 IDXTW
InChIInChI=1S/C18H16ClN3O2/c19-14-3-1-2-4-17(14)24-18-8-5-12(9-16(18)23)10-22-11-15(20-21-22)13-6-7-13/h1-5,8-9,11,13,23H,6-7,10H2
InChIKeyIZROJXZTNQQASI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)Oc2ccc(cc2O)Cn3cc(nn3)C4CC4)Cl
FormulaC18 H16 Cl N3 O2
Name2-(2-chloranylphenoxy)-5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]phenol
ChEMBLCHEMBL5279466
DrugBank
ZINCZINC000231363182
PDB chain5ugt 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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PDB5ugt Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G96 F97 F149 Y158 M161 A198 E219
Binding residue
(residue number reindexed from 1)		G95 F96 F148 Y157 M160 A197 E218
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:5ugt, PDBe:5ugt, PDBj:5ugt
PDBsum5ugt
PubMed28151657
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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