PDB Entry (2pvu) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 2pvu | Resolution: 1.79 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 18022195 | DOI: 10.1016/j.jmb.2007.10.049 | |
Protein |
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Protein Name: ArtJ | |
Protein Class: TRANSPORTER | |
Uniprot ID/ACC: D0VWX8 (D0VWX8_GEOSE) | Organism: Geobacillus stearothermophilus |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 601.344 | Depth: 19.7747 |
Hydrophobicity: 0.648485 | Drug Score: 0.313717 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: LYSINE | ||
HET ID: LYS | PubChem: 24848423, 5460926, 641599 | |
DrugBank: - | ChEMBL: CHEMBL1234128 | |
Canonical SMILES: [NH3+]CCCC[C@@H](C(=O)O)N | ||
Standard InChI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1 | ||
Molecular Formula: C6H15N2O2+ | Mol. Weight: 147.1955 | Heavy Atoms: 10 |
Charge: 1 | Is Chiral: True | logP: -0.4892 |
HBD: 3 | HBA: 3 | TPSA: 90.96 |
#Bonds: 13 | #Rotatable Bonds: 5 | Shape Complexity: 0.8333333 |
Stereocomplexity: 0.16666667 | Ligand Type: Small Molecule |
Binding Affinity |
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Database Name | Value |
PDBBind | Kd : 490 nM |
Binding MOAD | Kd : 490 nM |