PDB Entry (6rfy)

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Visualizer: MichelaNGLo

PDB ID: 6rfy Resolution: 2.2 Å Exp. Method: X-RAY DIFFRACTION
PMID: 31254444 DOI: 10.1111/febs.14975
Protein
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
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
-