PDB Entry (3ppp)

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Visualizer: MichelaNGLo

PDB ID: 3ppp Resolution: 2.4 Å Exp. Method: X-RAY DIFFRACTION
PMID: 21366542 DOI: 10.1042/BJ20102097
Protein
Protein Name: Glycine betaine/carnitine/choline-binding protein OpuCC
Protein Class: TRANSPORTER
Uniprot ID/ACC: O32243 (OPUCC_BACSU) Organism: Bacillus subtilis
Gene Symbol: - Gene ID: 936248
Pocket Descriptors
Volume: 563.968 Depth: 19.0565
Hydrophobicity: 0.640449 Drug Score: 0.153948
Pocket Similarity: Calculate
Ligand
Ligand Name:   TRIMETHYL GLYCINE
HET ID:   BET PubChem:   248
DrugBank:   DB04455 ChEMBL:   CHEMBL95889
Canonical SMILES:   OC(=O)C[N+](C)(C)C
Standard InChI:   InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1
Molecular Formula:   C5H12NO2+ Mol. Weight:   118.15428 Heavy Atoms:   8
Charge:   1 Is Chiral:   False logP:   -0.2228
HBD:   1 HBA:   2 TPSA:   37.3
#Bonds:   7 #Rotatable Bonds:   2 Shape Complexity:   0.8
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
PDBBind Kd : 6000 nM