PDB Entry (3oa6)

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Visualizer: MichelaNGLo

PDB ID: 3oa6 Resolution: 2.35 Å Exp. Method: X-RAY DIFFRACTION
PMID: 20657587 DOI: 10.1038/nsmb.1856
Protein
Protein Name: Male-specific lethal 3 homolog
Protein Class: TRANSCRIPTION REGULATOR
Uniprot ID/ACC: Q8N5Y2 (MS3L1_HUMAN) Organism: Homo sapiens
Gene Symbol: MSL3 Gene ID: 10943
Pocket Descriptors
Volume: 2290.94 Depth: 40.1637
Hydrophobicity: 0.683036 Drug Score: 0.999808
Pocket Similarity: Calculate
Ligand
Ligand Name:   N-METHYL-LYSINE
HET ID:   MLZ PubChem:   164795
DrugBank:   DB01714 ChEMBL:   CHEMBL1234366
Canonical SMILES:   CNCCCC[C@@H](C(=O)O)N
Standard InChI:   InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1
Molecular Formula:   C7H16N2O2 Mol. Weight:   160.21414 Heavy Atoms:   11
Charge:   0 Is Chiral:   True logP:   0.8792
HBD:   3 HBA:   4 TPSA:   75.35
#Bonds:   11 #Rotatable Bonds:   6 Shape Complexity:   0.85714287
Stereocomplexity:   0.14285715 Ligand Type:   H4K20me1
Binding Affinity
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