PDB Entry (5nrs) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 5nrs | Resolution: 2.3 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: None | |
Protein |
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Protein Name: DNA (cytosine-5)-methyltransferase 3B | |
Protein Class: TRANSCRIPTION REGULATOR | |
Uniprot ID/ACC: Q9UBC3 (DNM3B_HUMAN) | Organism: Homo sapiens |
Gene Symbol: DNMT3B | Gene ID: 1789 |
Pocket Descriptors | |
Volume: 184.0 | Depth: 9.47418 |
Hydrophobicity: 0.770833 | Drug Score: 0.307067 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: (2~{S})-1-[2-hydroxyethyl-[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol | ||
HET ID: 962 | PubChem: 6950669 | |
DrugBank: - | ChEMBL: - | |
Canonical SMILES: OCCN(C[C@@H](O)C)C[C@@H](O)C | ||
Standard InChI: InChI=1S/C8H19NO3/c1-7(11)5-9(3-4-10)6-8(2)12/h7-8,10-12H,3-6H2,1-2H3/t7-,8-/m0/s1 | ||
Molecular Formula: C8H19NO3 | Mol. Weight: 177.24136 | Heavy Atoms: 12 |
Charge: 0 | Is Chiral: True | logP: -0.9577 |
HBD: 3 | HBA: 4 | TPSA: 63.93 |
#Bonds: 13 | #Rotatable Bonds: 6 | Shape Complexity: 1.0 |
Stereocomplexity: 0.25 | Ligand Type: Small Molecule |
Binding Affinity |
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