Structure of PDB 6fw5 Chain A Binding Site BS01

Receptor Information

>6fw5 Chain A (length=233) Species: 83331 (Mycobacterium tuberculosis CDC1551)

APTLYIFPHAGGTAKDYVAFSREFSADVKRIAVQYPGQHDRSGLPPLESI
PTLADEIFAMMKPSARIDDPVAFFGHSMGGMLAFEVALRYQSAGHRVLAF
FVSACSAPGHIRYKQLQDLSDREMLDLFTRMTGMNPDFFTDDEFFVGALP
TLRAVRAIAGYSCPPETKLSCPIYAFIGDKDWIATQDDMDPWRDRTTEEF
SIRVFPGDHFYLNDNLPELVSDIEDKTLQWHDR

Ligand information

• Ligand ID: PO4
• InChI: InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
• InChIKey: NBIIXXVUZAFLBC-UHFFFAOYSA-K
• SMILES:
  CACTVS 3.341: [O-][P]([O-])([O-])=O
  ACDLabs 10.04: [O-]P([O-])([O-])=O
  OpenEye OEToolkits 1.5.0: [O-]P(=O)([O-])[O-]
• Formula: O4 P
• Name: PHOSPHATE ION
• DrugBank: DB14523
• PDB chain: 6fw5 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6fw5 Biochemical and Structural Characterization of TesA, a Major Thioesterase Required for Outer-Envelope Lipid Biosynthesis in Mycobacterium tuberculosis.
• Resolution: 2.75 Å
• Binding residue (original residue number in PDB): H36 A37 S104 M105 H236
• Binding residue (residue number reindexed from 1): H9 A10 S77 M78 H209
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.2.-

Gene Ontology

Molecular Function

• 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

External links

• PDB: RCSB:6fw5, PDBe:6fw5, PDBj:6fw5
• PDBsum: 6fw5
• PubMed: 30292819
• UniProt: P9WQD4|TESA_MYCTO Thioesterase TesA (Gene Name=tesA)