PDB Entry (6u83) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6u83 | Resolution: 2.36 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: None | |
Protein |
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Protein Name: Outer membrane associated protein | |
Protein Class: TRANSPORTER | |
Uniprot ID/ACC: Q5NH85 (Q5NH85_FRATT) | Organism: Francisella tularensis |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 347.648 | Depth: 13.3026 |
Hydrophobicity: 0.67 | Drug Score: 0.507263 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID | ||
HET ID: EPE | PubChem: 23830, 23831, 3275884 | |
DrugBank: - | ChEMBL: CHEMBL1232545 | |
Canonical SMILES: OCCN1CCN(CC1)CCS(=O)(=O)O | ||
Standard InChI: InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14) | ||
Molecular Formula: C8H18N2O4S | Mol. Weight: 238.30452 | Heavy Atoms: 15 |
Charge: 0 | Is Chiral: False | logP: -0.5593 |
HBD: 2 | HBA: 6 | TPSA: 89.46 |
#Bonds: 15 | #Rotatable Bonds: 5 | Shape Complexity: 1.0 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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