PDB Entry (2b4m) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 2b4m | Resolution: 2.8 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 16445940 | DOI: 10.1016/j.jmb.2005.12.085 | |
Protein |
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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 |
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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 |
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Database Name | Value |
PDBBind | Kd : 295000 nM |