Structure of PDB 5mtp Chain D Binding Site BS02

Receptor Information
>5mtp Chain D (length=268) Species: 83331 (Mycobacterium tuberculosis CDC1551) [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 ID53K
InChIInChI=1S/C22H19N3O2/c1-16-7-5-6-10-21(16)27-22-12-11-17(13-20(22)26)14-25-15-19(23-24-25)18-8-3-2-4-9-18/h2-13,15,26H,14H2,1H3
InChIKeyRXXUNJCEEGMOQJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccccc1Oc2ccc(cc2O)Cn3cc(nn3)c4ccccc4
CACTVS 3.385Cc1ccccc1Oc2ccc(Cn3cc(nn3)c4ccccc4)cc2O
ACDLabs 12.01n2(cc(c1ccccc1)nn2)Cc3ccc(c(c3)O)Oc4ccccc4C
FormulaC22 H19 N3 O2
Name2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol
ChEMBLCHEMBL4168222
DrugBank
ZINCZINC000263621011
PDB chain5mtp Chain D Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mtp 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 M155 Y158 M161 A198 M199 I202 Q214
Binding residue
(residue number reindexed from 1)		G95 F96 F148 M154 Y157 M160 A197 M198 I201 Q213
Annotation score1
Binding affinityMOAD: Ki=610nM
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:0016491 oxidoreductase activity
GO:0050343 trans-2-enoyl-CoA reductase (NADH) activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5mtp, PDBe:5mtp, PDBj:5mtp
PDBsum5mtp
PubMed28151657
UniProtP9WGR0|INHA_MYCTO Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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