Structure of PDB 7fea Chain C Binding Site BS01

Receptor Information

>7fea Chain C (length=396) Species: 1593482 (Massilia sp. YMA4)

VKDEIVISSALRTPIGAFSGTLKDTPAAALGAHVVKTLLERTGLAPERVD
EVVMGNVLQAGNGMNVARQVAVNGGLPVAVPAHTVNRVCGSGAQAVVTAY
AQIRSGLSNLVIAGGVENMDQAPYLMPSLRHGARMGHTQALDALLRDGLN
DAFSDQHSGWHTEDLVAKYEVSREAQDRFAATSQQRFAAAQAAGWFEGEI
VPVTITTRKGETVFAKDEANRPDTTEAGLAKLRPAFRKDGTITAGNAPGL
NAGAAAMIVSSHATATELGLQPQLVIRGIGVAAVEPGLFGFGPVPAIKLA
LAQAQWQVQDVDRFEVNEAFAAVGLVVRDELGIAPERFNVDGGAIAHGHP
IGATGAILLTKVAHALRRTSERRAVVSLCIGGGQGIALALERVKLA

Ligand information

• Ligand ID: 3KI
• InChI: InChI=1S/C16H20O4/c1-2-3-4-5-6-7-8-11-14(17)15(18)12-9-10-13-16(19)20/h2,7-8,14-15,17-18H,1,9-13H2,(H,19,20)/b8-7+/t14-,15-/m1/s1
• InChIKey: JBBDMFIFQBMXHD-FHFZEBMASA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C=CC#CC#C/C=C/C[C@H]([C@@H](CCCCC(=O)O)O)O
  OpenEye OEToolkits 2.0.7: C=CC#CC#CC=CCC(C(CCCCC(=O)O)O)O
  CACTVS 3.385: O[CH](CCCCC(O)=O)[CH](O)CC=CC#CC#CC=C
  CACTVS 3.385: O[C@H](CCCCC(O)=O)[C@H](O)C/C=C/C#CC#CC=C
• Formula: C16 H20 O4
• Name: (6~{R},7~{R},9~{E})-6,7-bis(oxidanyl)hexadeca-9,15-dien-11,13-diynoic acid
• PDB chain: 7fea Chain C Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7fea Integrated omics approach to unveil antifungal bacterial polyynes as acetyl-CoA acetyltransferase inhibitors.
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): C90 L150 L251 I381
• Binding residue (residue number reindexed from 1): C89 L149 L250 I380
• Annotation score: 1

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:7fea, PDBe:7fea, PDBj:7fea
• PDBsum: 7fea
• PubMed: 35551233
• UniProt: A0A7U5Y2I6