PDB Entry (3ttn) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 3ttn | Resolution: 2.0 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 22300763 | DOI: 10.1016/j.jmb.2012.01.010 | |
Protein |
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Protein Name: Spermidine-binding periplasmic protein SpuE | |
Protein Class: TRANSPORTER | |
Uniprot ID/ACC: Q9I6J0 (SPUE_PSEAE) | Organism: Pseudomonas aeruginosa |
Gene Symbol: - | Gene ID: 877626 |
Pocket Descriptors | |
Volume: 652.16 | Depth: 23.4077 |
Hydrophobicity: 0.700348 | Drug Score: 0.209399 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: SPERMIDINE | ||
HET ID: SPD | PubChem: 1102 | |
DrugBank: DB03566 | ChEMBL: CHEMBL19612 | |
Canonical SMILES: NCCCNCCCCN | ||
Standard InChI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 | ||
Molecular Formula: C7H19N3 | Mol. Weight: 145.24586 | Heavy Atoms: 10 |
Charge: 0 | Is Chiral: False | logP: 1.4552 |
HBD: 3 | HBA: 3 | TPSA: 64.07 |
#Bonds: 9 | #Rotatable Bonds: 7 | Shape Complexity: 1.0 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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Database Name | Value |
PDBBind | Kd : 14.300000190734863 nM |
Binding MOAD | Kd : 14.300000190734863 nM |