PDB Entry (6rwd) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6rwd | Resolution: 1.53 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 32961204 | DOI: 10.1016/j.molbiopara.2020.111319 | |
Protein |
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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 |
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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 |
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