PDB Entry (6jgd) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6jgd | Resolution: 2.13 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: 310.272 | Depth: 19.2796 |
Hydrophobicity: 0.710744 | Drug Score: 0.114458 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: methyl 6-thio-beta-D-glucopyranoside | ||
HET ID: U1Y | PubChem: 91663997 | |
DrugBank: - | ChEMBL: - | |
Canonical SMILES: CO[C@@H]1O[C@H](CS)[C@H]([C@@H]([C@H]1O)O)O | ||
Standard InChI: InChI=1S/C7H14O5S/c1-11-7-6(10)5(9)4(8)3(2-13)12-7/h3-10,13H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1 | ||
Molecular Formula: C7H14O5S | Mol. Weight: 210.24806 | Heavy Atoms: 13 |
Charge: 0 | Is Chiral: True | logP: -1.6298 |
HBD: 4 | HBA: 6 | TPSA: 117.95 |
#Bonds: 18 | #Rotatable Bonds: 2 | Shape Complexity: 1.0 |
Stereocomplexity: 0.71428573 | Ligand Type: Small Molecule |
Binding Affinity |
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