Receptor
PDB id Resolution Class Description Source Keywords
1S8A 2.2 Å EC: 4.2.3.3 H98Q MUTANT OF METHYLGLYOXAL SYNTHASE FROM E. COLI COMPLEXED WITH PHOSPHOGLYCOLIC ACID ESCHERICHIA COLI GLYCOLYTIC BYPASS METHYLGLYOXAL LYASE
Ref.: MUTAGENIC STUDIES ON HISTIDINE 98 OF METHYLGLYOXAL SYNTHASE: EFFECTS ON MECHANISM AND CONFORMATIONAL CHANGE. BIOCHEMISTRY V. 43 3802 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PGA A:201;
B:202;
C:203;
D:204;
E:205;
F:206;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Ki ~ 74 uM
156.031 C2 H5 O6 P C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IK4 2 Å EC: 4.2.3.3 X-RAY STRUCTURE OF METHYLGLYOXAL SYNTHASE FROM E. COLI COMPLEXED WITH PHOSPHOGLYCOLOHYDROXAMIC ACID ESCHERICHIA COLI GLYCOLYTIC BYPASS METHYLGLYOXAL LYASE
Ref.: MECHANISTIC IMPLICATIONS OF METHYLGLYOXAL SYNTHASE COMPLEXED WITH PHOSPHOGLYCOLOHYDROXAMIC ACID AS OBSERVED BY X-RAY CRYSTALLOGRAPHY AND NMR SPECTROSCOPY. BIOCHEMISTRY V. 40 6805 2001
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1S89 Ki = 5.8 uM PGA C2 H5 O6 P C(C(=O)O)O....
2 1EGH Ki = 2 uM PGA C2 H5 O6 P C(C(=O)O)O....
3 1S8A Ki ~ 74 uM PGA C2 H5 O6 P C(C(=O)O)O....
4 1IK4 Ki = 39 nM PGH C2 H6 N O6 P C(C(=O)NO)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1S89 Ki = 5.8 uM PGA C2 H5 O6 P C(C(=O)O)O....
2 1EGH Ki = 2 uM PGA C2 H5 O6 P C(C(=O)O)O....
3 1S8A Ki ~ 74 uM PGA C2 H5 O6 P C(C(=O)O)O....
4 1IK4 Ki = 39 nM PGH C2 H6 N O6 P C(C(=O)NO)....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1S89 Ki = 5.8 uM PGA C2 H5 O6 P C(C(=O)O)O....
2 1EGH Ki = 2 uM PGA C2 H5 O6 P C(C(=O)O)O....
3 1S8A Ki ~ 74 uM PGA C2 H5 O6 P C(C(=O)O)O....
4 1IK4 Ki = 39 nM PGH C2 H6 N O6 P C(C(=O)NO)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PGA; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 PGA 1 1
2 HPV 0.555556 0.903226
3 13P 0.5 0.818182
4 PGH 0.482759 0.651163
5 3PG 0.433333 0.90625
6 3PP 0.423077 0.866667
7 EFS 0.416667 0.741935
8 PAE 0.416667 0.806452
9 SEP 0.40625 0.710526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IK4; Ligand: PGH; Similar sites found: 83
This union binding pocket(no: 1) in the query (biounit: 1ik4.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1MJH ATP 0.006248 0.42108 None
2 2CB3 MLD 0.02161 0.40395 1.31579
3 3QF7 ANP 0.01919 0.409 2.63158
4 1G8S MET 0.02003 0.40231 2.63158
5 5IXJ THR 0.02661 0.40193 2.63158
6 1O9J NAD 0.002489 0.45286 3.28947
7 5KF6 NAD 0.003432 0.4486 3.28947
8 2CBZ ATP 0.004829 0.43175 3.28947
9 3HAZ NAD 0.01378 0.41614 3.28947
10 4ZUL UN1 0.0173 0.41124 3.28947
11 4NTD FAD 0.03712 0.40293 3.28947
12 4I8P NAD 0.008861 0.42929 3.94737
13 1KY8 NAP 0.01449 0.42667 3.94737
14 4I9B NAD 0.004571 0.42572 3.94737
15 3IWJ NAD 0.005222 0.41909 3.94737
16 4A0M NAD 0.01943 0.40992 3.94737
17 5G3U FDA 0.02715 0.40991 3.94737
18 5G3U ITW 0.0439 0.40425 3.94737
19 2IMP NAI 0.03319 0.40353 3.94737
20 4MO2 FDA 0.03522 0.40317 3.94737
21 4PZ2 NAD 0.002284 0.45606 4.60526
22 1BH2 GSP 0.02137 0.40419 4.60526
23 4A1O JLN 0.0003055 0.48743 5.26316
24 1FFU CDP 0.008283 0.43619 5.26316
25 2ZXI FAD 0.01508 0.42197 5.26316
26 4YAG NAI 0.02224 0.41798 5.26316
27 3NYQ AMP 0.01904 0.41264 5.26316
28 3NYQ MCA 0.01808 0.41264 5.26316
29 5F7V GLC GLC GLC GLC 0.008826 0.41393 5.92105
30 4R74 F6P 0.009488 0.41243 5.92105
31 5F7R GLC GLC 0.009168 0.41138 5.92105
32 3T12 GDP ALF 0.01367 0.40484 5.92105
33 4NU0 AP5 0.04154 0.40041 5.92105
34 2R4J 13P 0.03305 0.41594 6.57895
35 2R4J FAD 0.03305 0.41594 6.57895
36 4U8P FDA 0.04857 0.41488 6.57895
37 2GCG NDP 0.01461 0.41362 6.57895
38 3ITJ FAD 0.04875 0.40485 6.57895
39 5EZ7 FAD 0.04019 0.40205 6.57895
40 1I8T FAD 0.0405 0.40188 6.57895
41 4YJI TYL 0.01165 0.40075 6.57895
42 3HGM ATP 0.01071 0.40991 6.80272
43 1DNP FAD 0.02084 0.40473 7.23684
44 2OGA PGU 0.01388 0.40453 7.23684
45 3QKT ANP 0.01826 0.40196 7.23684
46 4I3V NAD 0.03483 0.40147 7.23684
47 1F2U ATP 0.0214 0.40149 7.43243
48 1PKX XMP 0.0002838 0.487 7.89474
49 1T36 U 0.0009603 0.45569 7.89474
50 1BKJ FMN 0.01659 0.4069 7.89474
51 3QOX SAH 0.01795 0.40232 7.89474
52 4BAS GNP 0.01605 0.4015 7.89474
53 5L13 6ZE 0.04911 0.40539 8.55263
54 1Z0K GTP 0.01446 0.4053 8.69565
55 2BJK NAD 0.005024 0.44278 9.21053
56 3WYF GTP 0.01199 0.4152 9.86842
57 4HAT GNP 0.01379 0.41222 9.86842
58 5UWW GNP 0.01337 0.41147 9.86842
59 5DI9 GNP 0.01473 0.41081 9.86842
60 5DIF GNP 0.01384 0.41074 9.86842
61 3M1I GTP 0.01409 0.41037 9.86842
62 5UWU GNP 0.01506 0.40895 9.86842
63 5DHF GNP 0.01552 0.40831 9.86842
64 5UWO GNP 0.01588 0.40783 9.86842
65 5UWI GNP 0.01608 0.40756 9.86842
66 5UWT GNP 0.01621 0.40739 9.86842
67 5UWR GNP 0.01702 0.40636 9.86842
68 5UWS GNP 0.0183 0.40618 9.86842
69 5UWH GNP 0.01891 0.40412 9.86842
70 1RM6 FAD 0.01752 0.42153 10.5263
71 2E7Z MGD 0.01186 0.42517 11.1842
72 1T90 NAD 0.01559 0.41468 11.1842
73 5EXE 5SR 0.01994 0.40817 11.1842
74 4YRY FAD 0.04068 0.40436 11.1842
75 1VPE ANP 0.01295 0.40919 11.8421
76 3IAE D7K 0.02598 0.40362 11.8421
77 2WOX NDP 0.01505 0.41887 12.5
78 2WME NAP 0.006214 0.41752 12.5
79 1WA5 GTP 0.01812 0.41024 13.1579
80 3QVP FAD 0.02766 0.41391 15.1316
81 1GPE FAD 0.03326 0.41136 16.4474
82 3WYG GTP 0.01255 0.41422 19.7368
83 3GJX GTP 0.008004 0.42233 32.2368
Pocket No.: 2; Query (leader) PDB : 1IK4; Ligand: PGH; 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: 1ik4.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1IK4; Ligand: PGH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1ik4.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1IK4; Ligand: PGH; 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: 1ik4.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1IK4; Ligand: PGH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1ik4.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1IK4; Ligand: PGH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1ik4.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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