PDB Entry (6jgo)

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Visualizer: MichelaNGLo

PDB ID: 6jgo Resolution: 1.95 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: None
Protein
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: 461.184 Depth: 32.0931
Hydrophobicity: 0.677966 Drug Score: 0.0884644
Pocket Similarity: Calculate
Ligand
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
-