PDB Entry (2reg) Download |
||
Visualizer: MichelaNGLo |
||
PDB ID: 2reg | Resolution: 1.9 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 18779321 | DOI: 10.1074/jbc.M806021200 | |
Protein |
|
Protein Name: Putative choline ABC transporter, periplasmic solute-binding component | |
Protein Class: TRANSPORTER | |
Uniprot ID/ACC: Q92N37 (Q92N37_RHIME) | Organism: Rhizobium meliloti |
Gene Symbol: - | Gene ID: 48085336 |
Pocket Descriptors | |
Volume: 230.592 | Depth: 16.6487 |
Hydrophobicity: 0.723881 | Drug Score: 0.0180422 |
Pocket Similarity: Calculate |
Ligand |
||
Ligand Name: CHOLINE ION | ||
HET ID: CHT | PubChem: 305 | |
DrugBank: DB00122 | ChEMBL: CHEMBL920 | |
Canonical SMILES: OCC[N+](C)(C)C | ||
Standard InChI: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 | ||
Molecular Formula: C5H14NO+ | Mol. Weight: 104.17076 | Heavy Atoms: 7 |
Charge: 1 | Is Chiral: False | logP: -0.3151 |
HBD: 1 | HBA: 1 | TPSA: 20.23 |
#Bonds: 6 | #Rotatable Bonds: 2 | Shape Complexity: 1.0 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
|
Database Name | Value |
PDBBind | Kd : 2300 nM |
Binding MOAD | Kd : 2700 nM |