Receptor
PDB id Resolution Class Description Source Keywords
4P05 2.05 Å EC: 2.8.2.22 BACTERIAL ARYLSULFATE SULFOTRANSFERASE (ASST) H436N MUTANT W NITROPHENYL SULFATE (PNS) IN THE ACTIVE SITE ESCHERICHIA COLI CFT073 SULFOTRANSFERASE BETA PROPELLER ACTIVE SITE MUTANT TRANSF
Ref.: STRUCTURAL AND MECHANISTIC INSIGHTS INTO THE PAPS-INDEPENDENT SULFOTRANSFER CATALYZED BY BACTERI SULFOTRANSFERASE AND THE ROLE OF THE DSBL/DSBL SYST FOLDING. BIOCHEMISTRY V. 53 1870 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:602;
B:603;
A:602;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
4NS A:601;
B:601;
Valid;
Valid;
none;
none;
submit data
219.172 C6 H5 N O6 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4P05 2.05 Å EC: 2.8.2.22 BACTERIAL ARYLSULFATE SULFOTRANSFERASE (ASST) H436N MUTANT W NITROPHENYL SULFATE (PNS) IN THE ACTIVE SITE ESCHERICHIA COLI CFT073 SULFOTRANSFERASE BETA PROPELLER ACTIVE SITE MUTANT TRANSF
Ref.: STRUCTURAL AND MECHANISTIC INSIGHTS INTO THE PAPS-INDEPENDENT SULFOTRANSFER CATALYZED BY BACTERI SULFOTRANSFERASE AND THE ROLE OF THE DSBL/DSBL SYST FOLDING. BIOCHEMISTRY V. 53 1870 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4P06 - MUX C10 H8 O6 S CC1=CC(=O)....
2 4P05 - 4NS C6 H5 N O6 S c1cc(ccc1[....
3 3ETS - 4MU C10 H8 O3 CC1=CC(=O)....
4 3ETT - NPO C6 H5 N O3 c1cc(ccc1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4P06 - MUX C10 H8 O6 S CC1=CC(=O)....
2 4P05 - 4NS C6 H5 N O6 S c1cc(ccc1[....
3 3ETS - 4MU C10 H8 O3 CC1=CC(=O)....
4 3ETT - NPO C6 H5 N O3 c1cc(ccc1[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4P06 - MUX C10 H8 O6 S CC1=CC(=O)....
2 4P05 - 4NS C6 H5 N O6 S c1cc(ccc1[....
3 3ETS - 4MU C10 H8 O3 CC1=CC(=O)....
4 3ETT - NPO C6 H5 N O3 c1cc(ccc1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4NS; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 4NS 1 1
2 4NP 0.487179 0.76
3 B4N 0.463415 0.730769
4 PNP 0.452381 0.76
5 K4V 0.439024 0.66
6 NPO 0.416667 0.659574
7 CSN 0.413043 0.903846
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4P05; Ligand: 4NS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4p05.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4P05; Ligand: 4NS; 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: 4p05.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4P05; Ligand: 4NS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4p05.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4P05; Ligand: 4NS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4p05.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4P05; Ligand: 4NS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4p05.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4P05; Ligand: 4NS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4p05.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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