PDB Entry (4f8n) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 4f8n | Resolution: 2.5 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 23277582 | DOI: 10.1073/pnas.1212431110 | |
Protein |
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Protein Name: pH 6 antigen | |
Protein Class: CELL CYCLE | |
Uniprot ID/ACC: P31522 (PSAA_YERPE) | Organism: Yersinia pestis |
Gene Symbol: - | Gene ID: 49786585 |
Pocket Descriptors | |
Volume: 280.832 | Depth: 15.7022 |
Hydrophobicity: 0.742857 | Drug Score: 0.170485 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: PHOSPHOCHOLINE | ||
HET ID: PC | PubChem: 1014 | |
DrugBank: DB03945 | ChEMBL: CHEMBL1235161 | |
Canonical SMILES: OP(=O)(OCC[N+](C)(C)C)O | ||
Standard InChI: InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1 | ||
Molecular Formula: C5H15NO4P+ | Mol. Weight: 184.15067 | Heavy Atoms: 11 |
Charge: 1 | Is Chiral: False | logP: -0.1981 |
HBD: 2 | HBA: 4 | TPSA: 76.57 |
#Bonds: 10 | #Rotatable Bonds: 4 | Shape Complexity: 1.0 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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