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;
 Kd = 0.5 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 313 families.
1 5WQK Kd = 0.5 uM 7NC C17 H14 N2 O2 S CC1=CC(=O)....
2 5WQJ Kd = 3 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 277 families.
1 5WQK Kd = 0.5 uM 7NC C17 H14 N2 O2 S CC1=CC(=O)....
2 5WQJ Kd = 3 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 212 families.
1 5WQK Kd = 0.5 uM 7NC C17 H14 N2 O2 S CC1=CC(=O)....
2 5WQJ Kd = 3 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 (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: 7NC; Similar ligands found: 9
No: Ligand Similarity coefficient
1 KSY 0.9041
2 5V3 0.8866
3 M62 0.8745
4 EXP 0.8735
5 D4O 0.8728
6 PV0 0.8679
7 BXB 0.8636
8 V50 0.8617
9 ZZ1 GAL 0.8542
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WQJ; Ligand: 7N3; 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: 5wqj.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5WQJ; Ligand: 7N3; 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: 5wqj.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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