PDB Entry (5nrs)

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Visualizer: MichelaNGLo

PDB ID: 5nrs Resolution: 2.3 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: None
Protein
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
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
-