PDB Entry (6rwd)

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Visualizer: MichelaNGLo

PDB ID: 6rwd Resolution: 1.53 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32961204 DOI: 10.1016/j.molbiopara.2020.111319
Protein
Protein Name: Glutathione S-transferase class-mu 26 kDa isozyme
Protein Class: TRANSFERASE
Uniprot ID/ACC: P08515 (GST26_SCHJA) Organism: Schistosoma japonicum
Gene Symbol: - Gene ID: -
Pocket Descriptors
Volume: 2378.82 Depth: 41.3995
Hydrophobicity: 0.70122 Drug Score: 1.0
Pocket Similarity: Calculate
Ligand
Ligand Name:   2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione
HET ID:   REF PubChem:   5281855
DrugBank:   DB08468 ChEMBL:   CHEMBL6246
Canonical SMILES:   Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O
Standard InChI:   InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
Molecular Formula:   C14H6O8 Mol. Weight:   302.19263 Heavy Atoms:   22
Charge:   0 Is Chiral:   False logP:   1.3128
HBD:   4 HBA:   8 TPSA:   141.34
#Bonds:   25 #Rotatable Bonds:   0 Shape Complexity:   0.0
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
-