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;
ic50 = 420 uM
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 (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5A1G - PPK H6 N O9 P3 N(P(=O)(O)....
2 5A19 - PPK H6 N O9 P3 N(P(=O)(O)....
3 5A1I - SAM C15 H22 N6 O5 S C[S@@+](CC....
4 5UGH ic50 = 420 uM 8AJ C20 H19 Cl N4 CN(C)CCc1n....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5A1G - PPK H6 N O9 P3 N(P(=O)(O)....
2 5A19 - PPK H6 N O9 P3 N(P(=O)(O)....
3 5A1I - SAM C15 H22 N6 O5 S C[S@@+](CC....
4 5UGH ic50 = 420 uM 8AJ C20 H19 Cl N4 CN(C)CCc1n....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1P7L - MET C5 H11 N O2 S CSCC[C@@H]....
2 1RG9 - PPK H6 N O9 P3 N(P(=O)(O)....
3 5A1G - PPK H6 N O9 P3 N(P(=O)(O)....
4 5A19 - PPK H6 N O9 P3 N(P(=O)(O)....
5 5A1I - SAM C15 H22 N6 O5 S C[S@@+](CC....
6 5UGH ic50 = 420 uM 8AJ C20 H19 Cl N4 CN(C)CCc1n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8AJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 8AJ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UGH; Ligand: 8AJ; Similar sites found: 20
This union binding pocket(no: 1) in the query (biounit: 5ugh.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OYA 1VE 0.02045 0.4288 1.00756
2 1YFS ALA 0.00356 0.45096 2.01511
3 5HCY 60D 0.01154 0.42795 2.71903
4 5KY5 GDP 0.009758 0.40222 3.09859
5 3ZJX BOG 0.021 0.4067 3.11419
6 3KU0 ADE 0.01336 0.41294 3.58566
7 4XMF HSM 0.007351 0.4224 4.34783
8 5UR1 YY9 0.02557 0.40968 5.03778
9 4YRY NAD 0.03643 0.40681 5.07246
10 1GG6 APL 0.0234 0.4129 5.15464
11 4K55 H6P 0.001533 0.47674 5.64516
12 4WCX MET 0.02409 0.40681 5.83333
13 4P8K 38C 0.0368 0.41414 6.04534
14 4P8K FAD 0.0358 0.41414 6.04534
15 4DSU BZI 0.01027 0.42071 7.0529
16 5DEY 59T 0.006793 0.44649 8.41751
17 1QKQ MAN 0.0003319 0.49369 8.4507
18 4IV9 FAD 0.03052 0.4058 9.06801
19 2G30 ALA ALA PHE 0.001982 0.42304 11.6279
20 1Y7P RIP 0.002324 0.42719 17.9372
Pocket No.: 2; Query (leader) PDB : 5UGH; Ligand: 8AJ; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5UGH; Ligand: 8AJ; Similar sites found: 5
This union binding pocket(no: 3) in the query (biounit: 5ugh.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5KXQ GDP 0.006697 0.4007 3.10734
2 2Y6O 1N1 0.01181 0.4041 4.46735
3 4TWP AXI 0.03039 0.40762 7.38007
4 1VJY 460 0.02495 0.40107 7.92079
5 5KY9 GDP 0.008054 0.40211 12.5
Pocket No.: 4; Query (leader) PDB : 5UGH; Ligand: 8AJ; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback