PDB Entry (4xz6)

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Visualizer: MichelaNGLo
PDB ID: 4xz6 Resolution: 2.2 Å Exp. Method: X-RAY DIFFRACTION
PMID: 26283766 DOI: 10.1128/JB.00542-15
Protein
Protein Name: Glycine betaine/proline ABC transporter, periplasmic substrate-binding protein
Protein Class: TRANSPORTER
Uniprot ID/ACC: Q5LT66 (Q5LT66_RUEPO) Organism: Ruegeria pomeroyi
Gene Symbol: - Gene ID: -
Pocket Descriptors
Volume: 102.336 Depth: 7.48484
Hydrophobicity: 0.859155 Drug Score: 0.738956
Pocket Similarity: Calculate
Ligand
Ligand Name:   trimethylamine oxide
HET ID:   TMO PubChem:   1145
DrugBank:   - ChEMBL:   -
Canonical SMILES:   [O-][N+](C)(C)C
Standard InChI:   InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3
Molecular Formula:   C3H9NO Mol. Weight:   75.10966 Heavy Atoms:   5
Charge:   0 Is Chiral:   False logP:   0.2113
HBD:   0 HBA:   1 TPSA:   29.43
#Bonds:   4 #Rotatable Bonds:   0 Shape Complexity:   1.0
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
Binding MOAD Kd : 1600 nM