Receptor
PDB id Resolution Class Description Source Keywords
5WQK 1.7 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF 3-MERCAPTOPYRUVATE SULFURTRANSFERASE(3M COMPLEX WITH COMPOUND1 MUS MUSCULUS TRANSFERASE-INHIBITOR COMPLEX
Ref.: DISCOVERY AND MECHANISTIC CHARACTERIZATION OF SELEC INHIBITORS OF H2S-PRODUCING ENZYME: 3-MERCAPTOPYRUV SULFURTRANSFERASE (3MST) TARGETING ACTIVE-SITE CYST PERSULFIDE SCI REP V. 7 40227 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7NC B:301;
A:301;
Valid;
Valid;
none;
none;
ic50 = 2.7 uM
310.37 C17 H14 N2 O2 S CC1=C...
NA A:302;
B:303;
A:303;
B:302;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WQJ 1.2 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF 3-MERCAPTOPYRUVATE SULFURTRANSFERASE(3M COMPLEX WITH COMPOUND1 MUS MUSCULUS TRANSFERASE-INHIBITOR COMPLEX
Ref.: DISCOVERY AND MECHANISTIC CHARACTERIZATION OF SELEC INHIBITORS OF H2S-PRODUCING ENZYME: 3-MERCAPTOPYRUV SULFURTRANSFERASE (3MST) TARGETING ACTIVE-SITE CYST PERSULFIDE SCI REP V. 7 40227 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 5WQK ic50 = 2.7 uM 7NC C17 H14 N2 O2 S CC1=CC(=O)....
2 5WQJ ic50 = 1.7 uM 7N3 C15 H12 N4 O3 S2 c1ccc2c(c1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 5WQK ic50 = 2.7 uM 7NC C17 H14 N2 O2 S CC1=CC(=O)....
2 5WQJ ic50 = 1.7 uM 7N3 C15 H12 N4 O3 S2 c1ccc2c(c1....
3 4JGT - PYR C3 H4 O3 CC(=O)C(=O....
4 1DP2 - LPB C8 H14 O2 S2 C1CSS[C@H]....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 5WQK ic50 = 2.7 uM 7NC C17 H14 N2 O2 S CC1=CC(=O)....
2 5WQJ ic50 = 1.7 uM 7N3 C15 H12 N4 O3 S2 c1ccc2c(c1....
3 4JGT - PYR C3 H4 O3 CC(=O)C(=O....
4 1DP2 - LPB C8 H14 O2 S2 C1CSS[C@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7NC; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 7NC 1 1
2 EWY 0.469136 0.681818
3 E59 0.467532 0.681818
4 EWW 0.428571 0.625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WQJ; Ligand: 7N3; Similar sites found: 3
This union binding pocket(no: 1) in the query (biounit: 5wqj.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1RJW ETF 0.01117 0.40783 2.3569
2 4LIK CIT 0.009197 0.40518 3.367
3 3KO0 TFP 0.01688 0.40112 6.93069
Pocket No.: 2; Query (leader) PDB : 5WQJ; Ligand: 7N3; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 5wqj.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5EEL MLA 0.02005 0.40976 None
2 4DO1 ANN 0.01163 0.40513 4.3771
3 2I6U NVA 0.01243 0.40308 4.7138
4 2OCI TYC 0.01127 0.40871 5.51181
Feedback