Structure of PDB 4oyr Chain B Binding Site BS02

Receptor Information
>4oyr Chain B (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
VGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPA
TTGDIIYADGGAHTQLL
Ligand information
Ligand ID1US
InChIInChI=1S/C18H21ClO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8H2,1H3
InChIKeyQXCNLBOWURGQPC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCc1ccc(Oc2ccccc2Cl)c(O)c1
OpenEye OEToolkits 1.9.2CCCCCCc1ccc(c(c1)O)Oc2ccccc2Cl
ACDLabs 12.01Clc2ccccc2Oc1ccc(cc1O)CCCCCC
FormulaC18 H21 Cl O2
Name2-(2-chloranylphenoxy)-5-hexyl-phenol
ChEMBLCHEMBL4162007
DrugBank
ZINCZINC000098208032
PDB chain4oyr Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4oyr A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA.
Resolution2.2995 Å
Binding residue
(original residue number in PDB)		G96 F97 F149 Y158 M161 A198 M199 I202
Binding residue
(residue number reindexed from 1)		G94 F95 F147 Y156 M159 A196 M197 I200
Annotation score1
Binding affinityMOAD: Ki=0.96nM
BindingDB: IC50=49nM,Ki=0.960000nM
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:4oyr, PDBe:4oyr, PDBj:4oyr
PDBsum4oyr
PubMed24527857
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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