PDB Entry (6jgs) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6jgs | Resolution: 2.03 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: None | |
Protein |
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Protein Name: barley exohydrolaseI W434F mutant | |
Protein Class: HYDROLASE | |
Uniprot ID/ACC: A0A287SCR5 (A0A287SCR5_HORVV) | Organism: Hordeum vulgare |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 497.984 | Depth: 32.9628 |
Hydrophobicity: 0.675532 | Drug Score: 0.130004 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 4-thio-beta-D-glucopyranose | ||
HET ID: SGC | PubChem: 445564 | |
DrugBank: DB03584 | ChEMBL: CHEMBL1233121 | |
Canonical SMILES: C(C1C(C(C(C(O1)O)O)O)S)O | ||
Standard InChI: InChI=1S/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2 | ||
Molecular Formula: C6H12O5S | Mol. Weight: 196.22148 | Heavy Atoms: 12 |
Charge: 0 | Is Chiral: True | logP: -2.2839 |
HBD: 5 | HBA: 6 | TPSA: 128.95 |
#Bonds: 12 | #Rotatable Bonds: 1 | Shape Complexity: 1.0 |
Stereocomplexity: 0.8333333 | Ligand Type: Small Molecule |
Binding Affinity |
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