PDB Entry (3ppp) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 3ppp | Resolution: 2.4 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 21366542 | DOI: 10.1042/BJ20102097 | |
Protein |
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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 |
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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 |
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Database Name | Value |
PDBBind | Kd : 6000 nM |