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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)...
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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 with APoc: 55
This union binding pocket(no: 1) in the query (biounit: 5ugh.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4P7U 1PS None
2 4OYA 1VE 1.00756
3 3JU6 ANP 1.35135
4 5L2R MLA 1.76322
5 3K5I ADP 1.76322
6 3SAO DBH 1.875
7 1YFS ALA 2.01511
8 4WOE ADP 2.01511
9 6B5G CQY 2.267
10 6B5G NAD 2.267
11 4GJ3 0XP 2.31788
12 1RYD GLC 2.32558
13 5UXH GFB 2.45232
14 1A5Z FBP 2.50784
15 1S4M LUM 2.73038
16 5KY4 GDP 3.09859
17 5KY5 GDP 3.09859
18 5KXQ GDP 3.10734
19 3ZJX BOG 3.11419
20 1OVD FMN 3.21543
21 1OVD ORO 3.21543
22 2XVD AS6 3.31126
23 2GTF P1R 3.33333
24 4RF7 ARG 3.52645
25 5KJW 53C 3.52645
26 3KU0 ADE 3.58566
27 5TZO 7V7 3.7234
28 2Z3U CRR 4.23529
29 4XMF HSM 4.34783
30 2I6A 5I5 4.34783
31 6GNO XDI 4.44444
32 5UR1 YY9 5.03778
33 4YRY NAD 5.07246
34 1GG6 APL 5.15464
35 5FUI APY 5.30303
36 2AGC DAO 5.55556
37 4K55 H6P 5.64516
38 1F9V ADP 5.79345
39 3R4S SLB 5.79345
40 1LSH PLD 5.79345
41 4WCX MET 5.83333
42 4P8K 38C 6.04534
43 4P8K FAD 6.04534
44 5H4S RAM 6.33803
45 4TWP AXI 7.38007
46 5DEY 59T 8.41751
47 1QKQ MAN 8.4507
48 4IV9 FAD 9.06801
49 3CBC DBS 10.101
50 2G30 ALA ALA PHE 11.6279
51 5YZC NAG 11.7021
52 2ZX2 RAM 13.3333
53 5L2M 6ZY 13.3501
54 3T50 FMN 14.8438
55 1Y7P RIP 17.9372
Pocket No.: 2; Query (leader) PDB : 5UGH; Ligand: 8AJ; Similar sites found with APoc: 11
This union binding pocket(no: 2) in the query (biounit: 5ugh.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3D72 FAD 2.01342
2 3G5D 1N1 2.0979
3 6E0D XXX 2.12766
4 3ZXE PGZ 2.25564
5 4GNC ASO 2.67559
6 5HCY 60D 2.71903
7 2A8X FAD 3.27456
8 4WHZ 3NL 3.63636
9 5NKB 8ZT 4.24837
10 2Y6O 1N1 4.46735
11 5VX5 FUC GAL NAG GAL BGC 7.40741
Pocket No.: 3; Query (leader) PDB : 5UGH; Ligand: 8AJ; Similar sites found with APoc: 9
This union binding pocket(no: 3) in the query (biounit: 5ugh.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2YW2 ATP 2.01511
2 3ITJ CIT 2.66272
3 1SDW IYT 2.86624
4 6FA4 D1W 2.89017
5 5DYO FLU 3.77358
6 2NZ2 CIR 4.28212
7 1KOR SIN 5.54156
8 5KY9 GDP 12.5
9 1NME 159 13.0137
Pocket No.: 4; Query (leader) PDB : 5UGH; Ligand: 8AJ; Similar sites found with APoc: 8
This union binding pocket(no: 4) in the query (biounit: 5ugh.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 6F7W QQ7 None
2 2WSA 646 3.27456
3 2WSA MYA 3.27456
4 4WVO 3UZ 3.62538
5 4F4P 0SB 5.12821
6 2RGJ FAD 5.54156
7 1KOR ARG 5.54156
8 1KOR ANP 5.54156
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