PDB Entry (5wle) Download |
||
Visualizer: MichelaNGLo |
||
PDB ID: 5wle | Resolution: 1.95 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 28919441 | DOI: 10.1016/j.str.2017.08.009 | |
Protein |
|
Protein Name: Protein partner of snf, isoform A | |
Protein Class: TRANSCRIPTION REGULATOR | |
Uniprot ID/ACC: Q9VG78 (Q9VG78_DROME) | Organism: Drosophila melanogaster |
Gene Symbol: pps | Gene ID: 41524 |
Pocket Descriptors | |
Volume: 285.44 | Depth: 11.257 |
Hydrophobicity: 0.647059 | Drug Score: 0.493692 |
Pocket Similarity: Calculate |
Ligand |
||
Ligand Name: N-TRIMETHYLLYSINE | ||
HET ID: M3L | PubChem: 440121, 6992003 | |
DrugBank: DB03977 | ChEMBL: CHEMBL1234168 | |
Canonical SMILES: OC(=O)[C@H](CCCC[N+](C)(C)C)N | ||
Standard InChI: InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 | ||
Molecular Formula: C9H21N2O2+ | Mol. Weight: 189.27524 | Heavy Atoms: 13 |
Charge: 1 | Is Chiral: True | logP: 0.9751 |
HBD: 2 | HBA: 3 | TPSA: 63.32 |
#Bonds: 13 | #Rotatable Bonds: 6 | Shape Complexity: 0.8888889 |
Stereocomplexity: 0.11111111 | Ligand Type: H3K4me3 |
Binding Affinity |
||
- |