Receptor
PDB id Resolution Class Description Source Keywords
5a19 2.34 Å EC: 2.5.1.6 THE STRUCTURE OF MAT2A IN COMPLEX WITH PPNP. HOMO SAPIENS TRANSFERASE METHIONINE ADENOSYLTRANSFERASE CELL GROWTH LICANCER METHYLATION.
Ref.: CRYSTALLOGRAPHY CAPTURES CATALYTIC STEPS IN HUMAN METHIONINE ADENOSYLTRANSFERASE ENZYMES. PROC.NATL.ACAD.SCI.USA V. 113 2104 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:401;
A:400;
A:408;
A:402;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
MG A:409;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
EDO A:404;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
PPK A:403;
 Valid;
 none;
 submit data
256.97 H6 N O9 P3 N(P(=...
K A:410;
 Part of Protein;
 none;
 submit data
39.098 K [K+]
PG4 A:407;
 Invalid;
 none;
 submit data
194.226 C8 H18 O5 C(COC...
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: PPK; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 PPK 1 1
2 PPV 0.473684 0.7
3 2PN 0.473684 0.9
4 PIS 0.409091 0.617647
Similar Ligands (3D)
Ligand no: 1; Ligand: PPK; Similar ligands found: 67
No: Ligand Similarity coefficient
1 3PO 0.9999
2 P23 0.9094
3 FM4 0.9061
4 M44 0.9045
5 DII 0.9007
6 7UC 0.8998
7 152 0.8996
8 DER 0.8950
9 SIF 0.8944
10 0CG 0.8944
11 5RP 0.8926
12 RES 0.8892
13 MVH 0.8884
14 210 0.8879
15 CIT 0.8875
16 DG2 0.8866
17 MAH 0.8846
18 P22 0.8844
19 FLC 0.8833
20 IPE 0.8830
21 0FA 0.8811
22 HBU 0.8810
23 ICT 0.8805
24 TRC 0.8782
25 MEV 0.8781
26 BGT 0.8777
27 3HG 0.8756
28 3S4 0.8746
29 1KH 0.8741
30 NLG 0.8731
31 R1P 0.8728
32 2PG 0.8719
33 DEZ 0.8699
34 CCB 0.8693
35 CDI 0.8686
36 TRA 0.8685
37 ATH 0.8680
38 6JN 0.8679
39 3S5 0.8677
40 5DL 0.8668
41 ENL 0.8666
42 TPO 0.8665
43 8EW 0.8663
44 GV9 0.8662
45 NCD 0.8650
46 M75 0.8636
47 7A2 0.8618
48 N8P 0.8614
49 IPM 0.8613
50 KMH 0.8606
51 DED 0.8598
52 PEZ 0.8597
53 NLQ 0.8591
54 OSE 0.8590
55 43W 0.8587
56 JKZ 0.8581
57 SEP 0.8579
58 9DG 0.8576
59 Q07 0.8575
60 PA5 0.8574
61 CAX 0.8565
62 SOR 0.8562
63 CDV 0.8559
64 GUN 0.8540
65 II6 0.8523
66 1U1 0.8517
67 REL 0.8514
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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