Structure of PDB 6fvj Chain E Binding Site BS01

Receptor Information
>6fvj Chain E (length=213) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APTLYIFPHAGGTAKDYVAFSREFSADVKRIAVQYPGLPPLESIPTLADE
IFAMMKPSARIDDPVAFFGHSMGGMLAFEVALRYQSAGHRVLAFFVSACS
APGHIRYKQLQDLSDREMLDLFTRMFVGALPTLRAVRAIAGYSCPPETKL
SCPIYAFIGDKDWIATQDDMDPWRDRTTEEFSIRVFPGDHFYLNDNLPEL
VSDIEDKTLQWHD
Ligand information
Ligand IDE9H
InChIInChI=1S/C16H35O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h2-16H2,1H3,(H2,17,18,19)
InChIKeyZUVCYFMOHFTGDM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCOP(=O)(O)O
CACTVS 3.385CCCCCCCCCCCCCCCCO[P](O)(O)=O
FormulaC16 H35 O4 P
Namehexadecyl dihydrogen phosphate
ChEMBLCHEMBL479322
DrugBank
ZINCZINC000044431734
PDB chain6fvj Chain E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fvj Biochemical and Structural Characterization of TesA, a Major Thioesterase Required for Outer-Envelope Lipid Biosynthesis in Mycobacterium tuberculosis.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		H36 A37 S104 M105 H236
Binding residue
(residue number reindexed from 1)		H9 A10 S71 M72 H190
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.6: acetylesterase.
3.1.2.-
3.1.2.2: palmitoyl-CoA hydrolase.
Gene Ontology
Molecular Function
GO:0008126 acetylesterase activity
GO:0016787 hydrolase activity
GO:0047617 fatty acyl-CoA hydrolase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0008610 lipid biosynthetic process
GO:0009058 biosynthetic process
GO:0052167 symbiont-mediated perturbation of host innate immune response
GO:0071770 DIM/DIP cell wall layer assembly
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6fvj, PDBe:6fvj, PDBj:6fvj
PDBsum6fvj
PubMed30292819
UniProtP9WQD5|TESA_MYCTU Thioesterase TesA (Gene Name=tesA)

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