Receptor
PDB id Resolution Class Description Source Keywords
6upe 2.24 Å EC: 3.1.3.12 STRUCTURE OF TREHALOSE-6-PHOSPHATE PHOSPHATASE FROM SALMONEL TYPHIMURIUM INHIBITED BY 4-N-OCTYLPHENYL ALPHA-D-GLUCOPYRANS ULFATE SALMONELLA TYPHIMURIUM (STRAIN SL1344)ORGANISM_TAXID: 216597 HAD SUPERFAMILY ROSSMANN FOLD SUGAR BINDING HYDROLASE
Ref.: STRUCTURAL ANALYSIS OF BINDING DETERMINANTS OFSALMO TYPHIMURIUMTREHALOSE-6-PHOSPHATE PHOSPHATASE USING GROUND-STATE COMPLEXES. BIOCHEMISTRY V. 59 3247 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG B:301;
A:301;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
OGS A:302;
B:302;
 Valid;
Valid;
 none;
none;
 Ki = 56 uM
448.528 C20 H32 O9 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6UPE 2.24 Å EC: 3.1.3.12 STRUCTURE OF TREHALOSE-6-PHOSPHATE PHOSPHATASE FROM SALMONEL TYPHIMURIUM INHIBITED BY 4-N-OCTYLPHENYL ALPHA-D-GLUCOPYRANS ULFATE SALMONELLA TYPHIMURIUM (STRAIN SL1344)ORGANISM_TAXID: 216597 HAD SUPERFAMILY ROSSMANN FOLD SUGAR BINDING HYDROLASE
Ref.: STRUCTURAL ANALYSIS OF BINDING DETERMINANTS OFSALMO TYPHIMURIUMTREHALOSE-6-PHOSPHATE PHOSPHATASE USING GROUND-STATE COMPLEXES. BIOCHEMISTRY V. 59 3247 2020
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6UPD - GLC GLC n/a n/a
2 6UPE Ki = 56 uM OGS C20 H32 O9 S CCCCCCCCc1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6UPD - GLC GLC n/a n/a
2 6UPE Ki = 56 uM OGS C20 H32 O9 S CCCCCCCCc1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6UPD - GLC GLC n/a n/a
2 6UPE Ki = 56 uM OGS C20 H32 O9 S CCCCCCCCc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OGS; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 OGS 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: OGS; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6UPE; Ligand: OGS; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 6upe.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1L7N AF3 2.36967
2 1L7N AF3 2.36967
Pocket No.: 2; Query (leader) PDB : 6UPE; Ligand: OGS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6upe.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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