Structure of PDB 4xz6 Chain A Binding Site BS01

Receptor Information

>4xz6 Chain A (length=291) Species: 246200 (Ruegeria pomeroyi DSS-3)

DSSDPIVIPIHNWSSQIVMSNVVGQIFEEMGVAVEFVTTDSQAVYESVRL
GDVTLELEVWEGAFGASFRAALEKGGIVDVGDHDAVTREDWWYPMWTKDA
CPGLPDWKALNDCAAVFATAETGDKGRYLDGPVDWLKHGKERVEALGMNF
EVINAGSAAALWAEIGAAEADKRPVVVFNWTPNFAEAVWPGEFVEFPEWV
DGCDKDPAVGPNPDALYDCGNPATGYLKKAAWEGMEAKWPDAYAVLTRIS
FTNPQIAEMAKLVDVDEMEPDEAAEAWLEANEDVWRPWLDG

Ligand information

• Ligand ID: TMO
• InChI: InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3
• InChIKey: UYPYRKYUKCHHIB-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.370
  OpenEye OEToolkits 1.7.0: C[N+](C)(C)[O-]
  ACDLabs 12.01: [O-][N+](C)(C)C
• Formula: C3 H9 N O
• Name: trimethylamine oxide
• ZINC: ZINC000000895494
• PDB chain: 4xz6 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4xz6 Mechanistic Insight into Trimethylamine N-Oxide Recognition by the Marine Bacterium Ruegeria pomeroyi DSS-3
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): W55 W102 F106 E131 W177 F220 W222
• Binding residue (residue number reindexed from 1): W13 W60 F64 E89 W135 F178 W180
• Annotation score: 1
• Binding affinity: MOAD: Kd=1.6uM

Gene Ontology

Molecular Function

• GO:0022857 transmembrane transporter activity

Biological Process

• GO:0055085 transmembrane transport

Cellular Component

• GO:0043190 ATP-binding cassette (ABC) transporter complex

External links

• PDB: RCSB:4xz6, PDBe:4xz6, PDBj:4xz6
• PDBsum: 4xz6
• PubMed: 26283766
• UniProt: Q5LT66|TMOX_RUEPO Trimethylamine N-oxide-binding protein (Gene Name=tmoX)