PDB Entry (5ex3) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 5ex3 | Resolution: 2.41 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 26929412 | DOI: 10.1074/jbc.M115.709832 | |
Protein |
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Protein Name: Histone-lysine N-methyltransferase SMYD3 | |
Protein Class: TRANSCRIPTION REGULATOR | |
Uniprot ID/ACC: Q9H7B4 (SMYD3_HUMAN) | Organism: Homo sapiens |
Gene Symbol: SMYD3 | Gene ID: 64754 |
Pocket Descriptors | |
Volume: 2474.69 | Depth: 45.2477 |
Hydrophobicity: 0.703422 | Drug Score: 0.999999 |
Pocket Similarity: Calculate |
Ligand |
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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: VEGFR1-K831me2 |
Binding Affinity |
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