Structure of PDB 5mtr Chain A Binding Site BS02

Receptor Information
>5mtr 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 IDXT0
InChIInChI=1S/C21H20N4O2/c22-12-17-7-3-4-8-20(17)27-21-10-9-15(11-19(21)26)13-25-14-18(23-24-25)16-5-1-2-6-16/h3-4,7-11,14,16,26H,1-2,5-6,13H2
InChIKeyJZCMMIRMZDKLJY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CCCC4
CACTVS 3.385Oc1cc(Cn2cc(nn2)C3CCCC3)ccc1Oc4ccccc4C#N
FormulaC21 H20 N4 O2
Name2-[4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile;
PT512
ChEMBL
DrugBank
ZINCZINC000584905740
PDB chain5mtr 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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PDB5mtr Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G96 F97 F149 P156 Y158 A198 M199 V203 Q214 L218
Binding residue
(residue number reindexed from 1)		G95 F96 F148 P155 Y157 A197 M198 V202 Q213 L217
Annotation score1
Binding affinityMOAD: Ki=350nM
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:5mtr, PDBe:5mtr, PDBj:5mtr
PDBsum5mtr
PubMed28151657
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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