Structure of PDB 8oqm Chain D Binding Site BS01

Receptor Information

>8oqm Chain D (length=399) Species: 83332 (Mycobacterium tuberculosis H37Rv)

MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENL
ISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVN
TAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQS
IGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGL
LILDHDEHMRPDTTKEGLAKLKPAFALGGFDDVALQKYHWVEKINHVHTG
GNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPT
PATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGA
IAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV

Ligand information

• Ligand ID: VWO
• InChI: InChI=1S/C10H9NO4S/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7/h1-5,12H,11H2,(H,13,14,15)
• InChIKey: HBZVNWNSRNTWPS-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(cc2c1cc(cc2O)S(=O)(=O)O)N
  CACTVS 3.385: Nc1ccc2cc(cc(O)c2c1)[S](O)(=O)=O
• Formula: C10 H9 N O4 S
• Name: 6-azanyl-4-oxidanyl-naphthalene-2-sulfonic acid;
  7-amino-1-naphthol-3-sulfonic acid
• PDB chain: 8oqm Chain D Residue 505

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8oqm Substrate specificity and conformational flexibility properties of the Mycobacterium tuberculosis beta-oxidation trifunctional enzyme.
• Resolution: 3.2 Å
• Binding residue (original residue number in PDB): A381 R382 R402
• Binding residue (residue number reindexed from 1): A377 R378 R398
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.3.1.-

Gene Ontology

Molecular Function

• GO:0016746 acyltransferase activity
• GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

Cellular Component

• GO:0005886 plasma membrane
• GO:0009274 peptidoglycan-based cell wall

External links

• PDB: RCSB:8oqm, PDBe:8oqm, PDBj:8oqm
• PDBsum: 8oqm
• PubMed: 39012716
• UniProt: O53871|Y0859_MYCTU Putative acyltransferase Rv0859 (Gene Name=fadA)