Structure of PDB 5coq Chain B Binding Site BS02

Receptor Information
>5coq Chain B (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
IAGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLP
ATTGDIIYADGGAHTQLL
Ligand information
Ligand IDTCU
InChIInChI=1S/C19H24O2/c1-3-4-5-6-10-16-12-13-19(17(20)14-16)21-18-11-8-7-9-15(18)2/h7-9,11-14,20H,3-6,10H2,1-2H3
InChIKeyKSWHNTPMGZKIOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(c1c(cccc1)C)c2ccc(cc2O)CCCCCC
OpenEye OEToolkits 1.6.1CCCCCCc1ccc(c(c1)O)Oc2ccccc2C
CACTVS 3.352CCCCCCc1ccc(Oc2ccccc2C)c(O)c1
FormulaC19 H24 O2
Name5-HEXYL-2-(2-METHYLPHENOXY)PHENOL;
2-(O-TOLYLOXY)-5-HEXYLPHENOL
ChEMBLCHEMBL1236225
DrugBank
ZINCZINC000058632782
PDB chain5coq Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5coq Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G96 F97 F149 Y158 A198 M199
Binding residue
(residue number reindexed from 1)		G95 F96 F148 Y157 A197 M198
Annotation score1
Binding affinityMOAD: Ki=427.5nM
BindingDB: Ki=913nM,IC50=51nM
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:5coq, PDBe:5coq, PDBj:5coq
PDBsum5coq
PubMed26147157
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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