PDB Entry (2b4m)

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Visualizer: MichelaNGLo

PDB ID: 2b4m Resolution: 2.8 Å Exp. Method: X-RAY DIFFRACTION
PMID: 16445940 DOI: 10.1016/j.jmb.2005.12.085
Protein
Protein Name: Glycine betaine-binding protein OpuAC
Protein Class: TRANSPORTER
Uniprot ID/ACC: P46922 (OPUAC_BACSU) Organism: Bacillus subtilis
Gene Symbol: - Gene ID: 51993721
Pocket Descriptors
Volume: 619.648 Depth: 24.4753
Hydrophobicity: 0.692308 Drug Score: 0.200556
Pocket Similarity: Calculate
Ligand
Ligand Name:   1,1-DIMETHYL-PROLINIUM
HET ID:   PBE PubChem:   448301
DrugBank:   - ChEMBL:   CHEMBL1181353
Canonical SMILES:   OC(=O)[C@@H]1CCC[N+]1(C)C
Standard InChI:   InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1
Molecular Formula:   C7H14NO2+ Mol. Weight:   144.19156 Heavy Atoms:   10
Charge:   1 Is Chiral:   True logP:   0.2686
HBD:   1 HBA:   2 TPSA:   37.3
#Bonds:   11 #Rotatable Bonds:   1 Shape Complexity:   0.85714287
Stereocomplexity:   0.14285715 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
PDBBind Kd : 295000 nM