PDB Entry (6rfy) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6rfy | Resolution: 2.2 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 31254444 | DOI: 10.1111/febs.14975 | |
Protein |
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Protein Name: Uncharacterized N-acetyltransferase SAMEA2070299_04524 | |
Protein Class: TRANSFERASE | |
Uniprot ID/ACC: A0A1M9A4M7 (A0A1M9A4M7_9MYCO) | Organism: Mycobacteroides abscessus |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 49.728 | Depth: 12.8279 |
Hydrophobicity: 0.71831 | Drug Score: 0.216123 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL | ||
HET ID: BTB | PubChem: 81462 | |
DrugBank: DB02748 | ChEMBL: CHEMBL1229649 | |
Canonical SMILES: OCCN(C(CO)(CO)CO)CCO | ||
Standard InChI: InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2 | ||
Molecular Formula: C8H19NO5 | Mol. Weight: 209.24016 | Heavy Atoms: 14 |
Charge: 0 | Is Chiral: False | logP: -3.0113 |
HBD: 5 | HBA: 6 | TPSA: 104.39 |
#Bonds: 13 | #Rotatable Bonds: 8 | Shape Complexity: 1.0 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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