Structure of PDB 7jw9 Chain D Binding Site BS01

Receptor Information

>7jw9 Chain D (length=378) Species: 205922 (Pseudomonas fluorescens Pf0-1)

SMDVFWFLPTHGDGHYLGTTQGARPVTLNYLKQVAQAADSLGYHGVLIPT
GRSCEDSWVIASALVPLTERLRYLVAIRPGIISPTVSARMAATLDRLSNG
RLLINVVTGGDPDENRGDGSFLSHSERYEVTDEFLKIWRRVLQGEAVDFE
GKHLKVQNAKALYPPVQKPYPPLYFGGSSDAAHDLAAEQVDVYLTWGEPP
AAVAEKLADVRERAARHGRKVKFGIRLHVIVRETAEEAWKAADKLIEHIS
DETIEAAQKSFSRFDSEGQRRMAALHDGRRDNLEIAPNLWAGVGLVRGGS
GTALVGDPQQVAARIKEYADLGIESFIFSGYPHLEEAYRFAELVFPLLPE
PYASLAGRGVTNLTGPFGEMIANDVLPA

Ligand information

• Ligand ID: 03S
• InChI: InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)
• InChIKey: AFVFQIVMOAPDHO-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=S(=O)(O)C
  OpenEye OEToolkits 1.7.2: CS(=O)(=O)O
  CACTVS 3.370: C[S](O)(=O)=O
• Formula: C H4 O3 S
• Name: methanesulfonic acid
• ChEMBL: CHEMBL3039600
• PDB chain: 7jw9 Chain D Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7jw9 Structures of the alkanesulfonate monooxygenase MsuD provide insight into C-S bond cleavage, substrate scope, and an unexpected role for the tetramer.
• Resolution: 2.39 Å
• Binding residue (original residue number in PDB): F6 R225 R296
• Binding residue (residue number reindexed from 1): F7 R226 R297
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.14.14.5: alkanesulfonate monooxygenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004497 monooxygenase activity
• GO:0008726 alkanesulfonate monooxygenase activity
• GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen

Biological Process

• GO:0046306 alkanesulfonate catabolic process

External links

• PDB: RCSB:7jw9, PDBe:7jw9, PDBj:7jw9
• PDBsum: 7jw9
• PubMed: 34029591
• UniProt: Q3K9A1