PDB Entry (3ppq)

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Visualizer: MichelaNGLo

PDB ID: 3ppq Resolution: 1.91 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: 578.496 Depth: 17.7825
Hydrophobicity: 0.651934 Drug Score: 0.228186
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 : 28000 nM
Binding MOAD Kd : 28000 nM