Structure of PDB 8h0d Chain B Binding Site BS01

Receptor Information

>8h0d Chain B (length=387) Species: 663 (Vibrio alginolyticus)

VSAAEVVSAQENQTYTYVRCWYRTSHSKDDAATDWKWAKNQDGSDFTIDG
YWWSSVSFKNMFYTNTSQNVIRQRCEETLDLANENADITFFAADNRYSYN
HTIWSNDAAMQPDQINKVVALGDSLSDTGNIFNASQWRFPNPNSWFLGHF
SNGFVWTEYVAKAKNLPLYNWAVGGAAGENQYIALTGVGEQVSSYLTYTK
LAKNYNPANTLFTLEFGLNDFMNYNRSVPEVKADYAEALIRLTDAGAKNF
MLMTLPDATKAPQFKYSTQEEIETIRAKVLKMNEFIKAQAMYYKAQGYNI
ALFDTHALFEKLTSAPEEHGFVNASDPCLDINRSSSVDYMYTHSLRSECA
ASGADKFVFWDVTHPTTATHRYVAEKMLESSNNLEEF

Ligand information

• Ligand ID: 1PS
• InChI: InChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: REEBJQTUIJTGAL-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [O-][S](=O)(=O)CCC[n+]1ccccc1
  ACDLabs 10.04: [O-]S(=O)(=O)CCC[n+]1ccccc1
  OpenEye OEToolkits 1.5.0: c1cc[n+](cc1)CCCS(=O)(=O)[O-]
• Formula: C8 H11 N O3 S
• Name: 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE;
  1-(3-SULFOPROPYL) PYRIDINIUM;
  PPS
• PDB chain: 8h0d Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8h0d Catalytic site flexibility facilitates the substrate and catalytic promiscuity of Vibrio dual lipase/transferase.
• Resolution: 2.01 Å
• Binding residue (original residue number in PDB): R125 Y126 S127 Y128 Q165 W166
• Binding residue (residue number reindexed from 1): R96 Y97 S98 Y99 Q136 W137
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016298 lipase activity
• GO:0016788 hydrolase activity, acting on ester bonds

Biological Process

• GO:0006629 lipid metabolic process

External links

• PDB: RCSB:8h0d, PDBe:8h0d, PDBj:8h0d
• PDBsum: 8h0d
• PubMed: 37558668
• UniProt: A0A7Y4B3E8