PDB Entry (6bhd)

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Visualizer: MichelaNGLo

PDB ID: 6bhd Resolution: 1.25 Å Exp. Method: X-RAY DIFFRACTION
PMID: 29234025 DOI: 10.1038/s41467-017-02259-9
Protein
Protein Name: Histone-lysine N-methyltransferase SETDB1
Protein Class: TRANSCRIPTION REGULATOR
Uniprot ID/ACC: Q15047 (SETB1_HUMAN) Organism: Homo sapiens
Gene Symbol: SETDB1 Gene ID: 9869
Pocket Descriptors
Volume: 190.976 Depth: 11.4333
Hydrophobicity: 0.76 Drug Score: 0.480617
Pocket Similarity: Calculate
Ligand
Ligand Name:   N-DIMETHYL-LYSINE
HET ID:   MLY PubChem:   193344
DrugBank:   DB03362 ChEMBL:   CHEMBL1234365
Canonical SMILES:   CN(CCCC[C@@H](C(=O)O)N)C
Standard InChI:   InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1
Molecular Formula:   C8H18N2O2 Mol. Weight:   174.24072 Heavy Atoms:   12
Charge:   0 Is Chiral:   True logP:   0.8305
HBD:   2 HBA:   4 TPSA:   66.56
#Bonds:   12 #Rotatable Bonds:   6 Shape Complexity:   0.875
Stereocomplexity:   0.125 Ligand Type:   H3K9me2
Binding Affinity
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