Structure of PDB 4oxn Chain A Binding Site BS05

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 ID2NV
InChIInChI=1S/C13H29NO5/c1-3-15-4-5-16-6-7-17-8-9-18-10-11-19-12-13(2)14/h13H,3-12,14H2,1-2H3/t13-/m1/s1
InChIKeyLPPZTQZWMYYVLK-CYBMUJFWSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01NC(C)COCCOCCOCCOCCOCC
CACTVS 3.385CCOCCOCCOCCOCCOC[CH](C)N
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CCOCCOCCOCCOCCOC[C@@H](C)N
OpenEye OEToolkits 1.7.6CCOCCOCCOCCOCCOCC(C)N
FormulaC13 H29 N O5
Name3,6,9,12,15-pentaoxaoctadecan-17-amine;
Jeffamine ED-2001
ChEMBL
DrugBank
ZINCZINC000098208218
PDB chain4oxn Chain A Residue 307 [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)		L4 W249
Binding residue
(residue number reindexed from 1)		L3 W241
Annotation score1
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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