Structure of PDB 5cp8 Chain A Binding Site BS02

Receptor Information
>5cp8 Chain A (length=267) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITD
RLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTG
MGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPS
RAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAI
VGGALGEEAGAQAQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPA
TTGDIIYADGGAHTQLL
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 chain5cp8 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cp8 Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G96 F97 M103 F149 Y158 A198 M199 A215
Binding residue
(residue number reindexed from 1)		G94 F95 M101 F147 Y156 A196 M197 A213
Annotation score1
Binding affinityMOAD: Ki=1570.6nM
BindingDB: Ki=913nM,IC50=51nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y158 K165
Catalytic site (residue number reindexed from 1) Y156 K163
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:5cp8, PDBe:5cp8, PDBj:5cp8
PDBsum5cp8
PubMed26147157
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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