PDB Entry (6at0) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6at0 | Resolution: 1.28 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 29111699 | DOI: 10.1021/jacs.7b09223 | |
Protein |
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Protein Name: Heterochromatin protein 1 | |
Protein Class: TRANSCRIPTION REGULATOR | |
Uniprot ID/ACC: P05205 (HP1_DROME) | Organism: Drosophila melanogaster |
Gene Symbol: Su(var)205 | Gene ID: 34119 |
Pocket Descriptors | |
Volume: 546.304 | Depth: 21.496 |
Hydrophobicity: 0.727273 | Drug Score: 0.262917 |
Pocket Similarity: Calculate |
Ligand |
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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: H3K9me3 |
Binding Affinity |
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