Structure of PDB 4oxn Chain A Binding Site BS02

Receptor Information
>4oxn Chain A (length=261) 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
EEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDII
YADGGAHTQLL
Ligand information
Ligand ID1S5
InChIInChI=1S/C19H26N2O2/c1-4-5-6-7-8-16-12-17(22)19(13-21(16)3)23-18-10-9-15(20)11-14(18)2/h9-13H,4-8,20H2,1-3H3/p+1
InChIKeyYALGUPBMXZEXMF-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 12.01O(c1c[n+](c(cc1O)CCCCCC)C)c2ccc(N)cc2C
CACTVS 3.370CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(N)cc2C
OpenEye OEToolkits 1.7.6CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(cc2C)N
FormulaC19 H26 N2 O2
Name5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium
ChEMBL
DrugBank
ZINC
PDB chain4oxn Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4oxn A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA.
Resolution2.2926 Å
Binding residue
(original residue number in PDB)		G96 M98 Y158 M199
Binding residue
(residue number reindexed from 1)		G95 M97 Y157 M198
Annotation score1
Binding affinityMOAD: Ki=40nM
BindingDB: Ki=40nM
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:4oxn, PDBe:4oxn, PDBj:4oxn
PDBsum4oxn
PubMed24527857
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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