PDB Entry (3ut1)

Download

Visualizer: MichelaNGLo

PDB ID: 3ut1 Resolution: 2.05 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: None
Protein
Protein Name: Lethal(3)malignant brain tumor-like protein 1
Protein Class: TRANSCRIPTION REGULATOR
Uniprot ID/ACC: Q96JM7 (LMBL3_HUMAN) Organism: Homo sapiens
Gene Symbol: L3MBTL3 Gene ID: 84456
Pocket Descriptors
Volume: 221.888 Depth: 12.0133
Hydrophobicity: 0.826667 Drug Score: 0.649137
Pocket Similarity: Calculate
Ligand
Ligand Name:   4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID
HET ID:   EPE PubChem:   23830, 23831, 3275884
DrugBank:   - ChEMBL:   CHEMBL1232545
Canonical SMILES:   OCCN1CCN(CC1)CCS(=O)(=O)O
Standard InChI:   InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)
Molecular Formula:   C8H18N2O4S Mol. Weight:   238.30452 Heavy Atoms:   15
Charge:   0 Is Chiral:   False logP:   -0.5593
HBD:   2 HBA:   6 TPSA:   89.46
#Bonds:   15 #Rotatable Bonds:   5 Shape Complexity:   1.0
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
-