Structure of PDB 2b36 Chain F Binding Site BS01

Receptor Information
>2b36 Chain F (length=251) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRIT
DRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQT
GMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDP
SRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTQIQLL
EEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQL
L
Ligand information
Ligand ID5PP
InChIInChI=1S/C17H20O2/c1-2-3-5-8-14-11-12-17(16(18)13-14)19-15-9-6-4-7-10-15/h4,6-7,9-13,18H,2-3,5,8H2,1H3
InChIKeyOJLYTHOKCYLPMA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCc1ccc(Oc2ccccc2)c(O)c1
OpenEye OEToolkits 1.5.0CCCCCc1ccc(c(c1)O)Oc2ccccc2
ACDLabs 10.04O(c1ccccc1)c2ccc(cc2O)CCCCC
FormulaC17 H20 O2
Name5-PENTYL-2-PHENOXYPHENOL
ChEMBLCHEMBL1224745
DrugBankDB07178
ZINCZINC000014961108
PDB chain2b36 Chain F Residue 295 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2b36 High Affinity InhA Inhibitors with Activity against Drug-Resistant Strains of Mycobacterium tuberculosis
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G96 F97 M103 Y158 M161
Binding residue
(residue number reindexed from 1)		G95 F96 M102 Y157 M160
Annotation score1
Binding affinityBindingDB: IC50=17nM,Ki=11.8nM
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:2b36, PDBe:2b36, PDBj:2b36
PDBsum2b36
PubMed
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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