Receptor
PDB id Resolution Class Description Source Keywords
5ugh 2.06 Å EC: 2.5.1.6 CRYSTAL STRUCTURE OF MAT2A BOUND TO THE ALLOSTERIC INHIBITOR 02929366 HOMO SAPIENS MAT2A SAM METHIONINE ADENOSYLTRANSFERASE TRANSFERASE
Ref.: TARGETING S-ADENOSYLMETHIONINE BIOSYNTHESIS WITH A ALLOSTERIC INHIBITOR OF MAT2A. NAT. CHEM. BIOL. V. 13 785 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8AJ C:401;
B:402;
A:401;
B:401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 170 nM
350.845 C20 H19 Cl N4 CN(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UGH 2.06 Å EC: 2.5.1.6 CRYSTAL STRUCTURE OF MAT2A BOUND TO THE ALLOSTERIC INHIBITOR 02929366 HOMO SAPIENS MAT2A SAM METHIONINE ADENOSYLTRANSFERASE TRANSFERASE
Ref.: TARGETING S-ADENOSYLMETHIONINE BIOSYNTHESIS WITH A ALLOSTERIC INHIBITOR OF MAT2A. NAT. CHEM. BIOL. V. 13 785 2017
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5A1G - PPK H6 N O9 P3 N(P(=O)(O)....
2 5A19 - PPK H6 N O9 P3 N(P(=O)(O)....
3 6FBP - PPK H6 N O9 P3 N(P(=O)(O)....
4 6G6R - SAM C15 H22 N6 O5 S C[S@@+](CC....
5 6FCD - ADN C10 H13 N5 O4 c1nc(c2c(n....
6 6P9V - ADN C10 H13 N5 O4 c1nc(c2c(n....
7 5A1I - SAM C15 H22 N6 O5 S C[S@@+](CC....
8 5UGH Kd = 170 nM 8AJ C20 H19 Cl N4 CN(C)CCc1n....
9 6FBO - PPK H6 N O9 P3 N(P(=O)(O)....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5A1G - PPK H6 N O9 P3 N(P(=O)(O)....
2 5A19 - PPK H6 N O9 P3 N(P(=O)(O)....
3 6FBP - PPK H6 N O9 P3 N(P(=O)(O)....
4 6G6R - SAM C15 H22 N6 O5 S C[S@@+](CC....
5 6FCD - ADN C10 H13 N5 O4 c1nc(c2c(n....
6 6P9V - ADN C10 H13 N5 O4 c1nc(c2c(n....
7 5A1I - SAM C15 H22 N6 O5 S C[S@@+](CC....
8 5UGH Kd = 170 nM 8AJ C20 H19 Cl N4 CN(C)CCc1n....
9 6FBO - PPK H6 N O9 P3 N(P(=O)(O)....
10 6VCY - MTA C11 H15 N5 O3 S CSC[C@@H]1....
11 6VD2 - SAM C15 H22 N6 O5 S C[S@@+](CC....
12 6VD0 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
13 6VD1 - PPK H6 N O9 P3 N(P(=O)(O)....
14 6LTV - 3PO H5 O10 P3 OP(=O)(O)O....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6RK7 - SAM C15 H22 N6 O5 S C[S@@+](CC....
2 6RKA - SAM C15 H22 N6 O5 S C[S@@+](CC....
3 1P7L - MET C5 H11 N O2 S CSCC[C@@H]....
4 1RG9 - PPK H6 N O9 P3 N(P(=O)(O)....
5 5A1G - PPK H6 N O9 P3 N(P(=O)(O)....
6 5A19 - PPK H6 N O9 P3 N(P(=O)(O)....
7 6FBP - PPK H6 N O9 P3 N(P(=O)(O)....
8 6G6R - SAM C15 H22 N6 O5 S C[S@@+](CC....
9 6FCD - ADN C10 H13 N5 O4 c1nc(c2c(n....
10 6P9V - ADN C10 H13 N5 O4 c1nc(c2c(n....
11 5A1I - SAM C15 H22 N6 O5 S C[S@@+](CC....
12 5UGH Kd = 170 nM 8AJ C20 H19 Cl N4 CN(C)CCc1n....
13 6FBO - PPK H6 N O9 P3 N(P(=O)(O)....
14 6VCY - MTA C11 H15 N5 O3 S CSC[C@@H]1....
15 6VD2 - SAM C15 H22 N6 O5 S C[S@@+](CC....
16 6VD0 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
17 6VD1 - PPK H6 N O9 P3 N(P(=O)(O)....
18 6LTV - 3PO H5 O10 P3 OP(=O)(O)O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 8AJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 8AJ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 8AJ; Similar ligands found: 3
No: Ligand Similarity coefficient
1 3RH 0.8791
2 824 0.8789
3 IMN 0.8681
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UGH; Ligand: 8AJ; 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: 5ugh.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5UGH; Ligand: 8AJ; 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: 5ugh.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5UGH; Ligand: 8AJ; 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: 5ugh.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5UGH; Ligand: 8AJ; 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: 5ugh.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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