Receptor
PDB id Resolution Class Description Source Keywords
1DFO 2.4 Å EC: 2.1.2.1 CRYSTAL STRUCTURE AT 2.4 ANGSTROM RESOLUTION OF E. COLI SERINE HYDROXYMETHYLTRANSFERASE IN COMPLEX WITH GLYCINE A ND 5-FORMYL TETRAHYDROFOLATE ESCHERICHIA COLI ALPHA PLP ASPARTATE AMINO TRANSFERASE (AAT)-LIKE FOLD
Ref.: CRYSTAL STRUCTURE AT 2.4 A RESOLUTION OF E. COLI SERINE HYDROXYMETHYLTRANSFERASE IN COMPLEX WITH GLYCINE SUBSTRATE AND 5-FORMYL TETRAHYDROFOLATE. J.MOL.BIOL. V. 296 155 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FFO A:1002;
B:2002;
C:3002;
D:4002;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
473.439 C20 H23 N7 O7 c1cc(...
PLG A:1001;
B:2001;
C:3001;
D:4001;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
306.209 C10 H15 N2 O7 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DFO 2.4 Å EC: 2.1.2.1 CRYSTAL STRUCTURE AT 2.4 ANGSTROM RESOLUTION OF E. COLI SERINE HYDROXYMETHYLTRANSFERASE IN COMPLEX WITH GLYCINE A ND 5-FORMYL TETRAHYDROFOLATE ESCHERICHIA COLI ALPHA PLP ASPARTATE AMINO TRANSFERASE (AAT)-LIKE FOLD
Ref.: CRYSTAL STRUCTURE AT 2.4 A RESOLUTION OF E. COLI SERINE HYDROXYMETHYLTRANSFERASE IN COMPLEX WITH GLYCINE SUBSTRATE AND 5-FORMYL TETRAHYDROFOLATE. J.MOL.BIOL. V. 296 155 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1DFO - PLG C10 H15 N2 O7 P Cc1c(c(c(c....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2VMO - GLY PLP n/a n/a
2 2VMQ - GLY PLP n/a n/a
3 2W7F - SER PLP n/a n/a
4 2W7L - PLP ALO n/a n/a
5 1KKP - PLP SER n/a n/a
6 2VMP - SER PLP n/a n/a
7 1YJY - PLP SER n/a n/a
8 2VMW - SER PLP n/a n/a
9 2W7K - SER PLP n/a n/a
10 1KL1 - PLP GLY n/a n/a
11 2W7J - GLY PLP n/a n/a
12 2W7M - GLY PLP n/a n/a
13 2VMX - PLP ALO n/a n/a
14 1YJZ - PLP C8 H10 N O6 P Cc1c(c(c(c....
15 2VMT - SER PLP n/a n/a
16 2W7G - PLP ALO n/a n/a
17 1YJS - PLP GLY n/a n/a
18 4WXG - 2BO C12 H19 N2 O8 P Cc1c(c(c(c....
19 4WXB - CIT C6 H8 O7 C(C(=O)O)C....
20 4WXF - PLG C10 H15 N2 O7 P Cc1c(c(c(c....
21 1DFO - PLG C10 H15 N2 O7 P Cc1c(c(c(c....
50% Homology Family (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2VMO - GLY PLP n/a n/a
2 2VMQ - GLY PLP n/a n/a
3 2W7F - SER PLP n/a n/a
4 2W7L - PLP ALO n/a n/a
5 1KKP - PLP SER n/a n/a
6 2VMP - SER PLP n/a n/a
7 1YJY - PLP SER n/a n/a
8 2VMW - SER PLP n/a n/a
9 2W7K - SER PLP n/a n/a
10 1KL1 - PLP GLY n/a n/a
11 2W7J - GLY PLP n/a n/a
12 2W7M - GLY PLP n/a n/a
13 2VMX - PLP ALO n/a n/a
14 1YJZ - PLP C8 H10 N O6 P Cc1c(c(c(c....
15 2VMT - SER PLP n/a n/a
16 2W7G - PLP ALO n/a n/a
17 1YJS - PLP GLY n/a n/a
18 4WXG - 2BO C12 H19 N2 O8 P Cc1c(c(c(c....
19 4WXB - CIT C6 H8 O7 C(C(=O)O)C....
20 4WXF - PLG C10 H15 N2 O7 P Cc1c(c(c(c....
21 5GVN ic50 = 90 nM G6F C26 H25 F N4 O3 Cc1c2c(n[n....
22 5XMV - 8AU C24 H20 Cl F3 N4 O Cc1c2c(n[n....
23 5YFZ - 8UO C24 H28 F N5 O3 Cc1c2c(n[n....
24 5XMQ - 8A6 C32 H30 F3 N5 O3 S Cc1c2c(n[n....
25 4TN4 - 33G C25 H20 F N5 O Cc1c2c(n[n....
26 5GVL ic50 = 42 nM GI8 C24 H23 N5 O2 S Cc1c2c(n[n....
27 5XMP - 8A3 C27 H25 F6 N5 O3 S Cc1c2c(n[n....
28 5GVM ic50 = 186 nM G57 C26 H23 F3 N4 O3 Cc1c2c(n[n....
29 5XMS - 8B3 C24 H20 F4 N4 O Cc1c2c(n[n....
30 5YG4 - 8UF C25 H28 F N5 O3 Cc1c2c(n[n....
31 5XMU - 8A0 C25 H23 F3 N4 O Cc1ccccc1c....
32 5YG3 - 8UC C23 H20 F N5 O Cc1c2c(n[n....
33 5GVK Kd = 99 nM G45 C24 H24 N6 O3 S2 Cc1c2c(n[n....
34 5YG2 - N05 C25 H30 F N5 O3 Cc1c2c(n[n....
35 5GVP ic50 = 165 nM GCF C27 H25 F3 N4 O3 Cc1c2c(n[n....
36 5V7I - GLY C2 H5 N O2 C(C(=O)O)N
37 1DFO - PLG C10 H15 N2 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FFO; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 FFO 1 1
2 C2F 0.739583 0.957747
3 FON 0.683168 1
4 THG 0.617647 0.926471
5 1YJ 0.617647 0.926471
6 MEF 0.550459 0.881579
7 TLL 0.530435 0.931507
8 1YA 0.508929 0.970588
9 THF 0.504505 0.943662
10 THH 0.495495 0.8
11 9L9 0.456311 0.855072
12 DHF 0.45045 0.926471
13 3TZ 0.440678 0.723684
14 83A 0.438596 0.77027
15 DZF 0.429825 0.788732
16 FOL 0.429825 0.802817
17 GHC 0.429825 0.6625
18 29D 0.428571 0.780822
19 28Z 0.428571 0.780822
20 29C 0.428571 0.780822
21 MHF 0.416667 0.881579
22 GHW 0.412281 0.670886
23 DDF 0.401709 0.847222
24 21V 0.401709 0.847222
25 TMF 0.4 0.866667
Ligand no: 2; Ligand: PLG; Similar ligands found: 74
No: Ligand ECFP6 Tc MDL keys Tc
1 PLG 1 1
2 IK2 0.666667 0.890625
3 EA5 0.661972 0.921875
4 PDA 0.651515 0.918033
5 PP3 0.651515 0.918033
6 PDD 0.651515 0.918033
7 P1T 0.651515 0.890625
8 PPD 0.647059 0.966667
9 33P 0.641791 0.901639
10 PLA 0.637681 0.90625
11 TLP 0.632353 0.918033
12 5PA 0.632353 0.890625
13 2BK 0.632353 0.918033
14 PLS 0.632353 0.934426
15 2BO 0.632353 0.918033
16 IN5 0.630769 0.885246
17 C6P 0.623188 0.934426
18 PGU 0.619718 0.935484
19 PDG 0.619718 0.935484
20 PY5 0.614286 0.876923
21 PL2 0.611111 0.794118
22 PMG 0.611111 0.878788
23 76U 0.60274 0.890625
24 KAM 0.597403 0.890625
25 CBA 0.597222 0.875
26 7XF 0.597222 0.904762
27 ILP 0.597222 0.888889
28 N5F 0.594595 0.920635
29 PSZ 0.594595 0.808824
30 QLP 0.589041 0.878788
31 LPI 0.589041 0.865672
32 PXP 0.583333 0.8
33 HEY 0.581081 0.90625
34 PY6 0.581081 0.850746
35 PMP 0.57377 0.866667
36 ORX 0.573333 0.890625
37 3LM 0.573333 0.850746
38 PE1 0.565789 0.890625
39 GT1 0.564516 0.746032
40 PMH 0.56338 0.706667
41 PXG 0.551282 0.873016
42 PL4 0.551282 0.890625
43 RW2 0.551282 0.835821
44 7TS 0.533333 0.714286
45 AQ3 0.53012 0.876923
46 DCS 0.526316 0.746667
47 9YM 0.506329 0.818182
48 PL8 0.487805 0.791667
49 1D0 0.476744 0.835821
50 7B9 0.47619 0.826087
51 PLP 2KZ 0.473684 0.84127
52 PLP 0.46875 0.75
53 PLR 0.467742 0.704918
54 P0P 0.454545 0.75
55 PPG 0.452381 0.861538
56 RMT 0.447059 0.776119
57 EVM 0.441558 0.796875
58 PZP 0.439394 0.754098
59 AN7 0.438356 0.754098
60 DOW 0.434343 0.838235
61 FOO 0.432432 0.790323
62 LCS 0.432099 0.688312
63 CAN PLP 0.428571 0.835821
64 FEV 0.428571 0.727273
65 2B6 0.426966 0.653846
66 PL6 0.425 0.793651
67 4LM 0.421053 0.738462
68 0JO 0.421053 0.727273
69 GBC PLP 0.418605 0.828125
70 GAB PLP 0.418605 0.828125
71 F0G 0.415584 0.774194
72 0LD 0.412371 0.627907
73 KOU 0.410256 0.809524
74 PLP CYS 0.4 0.873016
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DFO; Ligand: FFO; 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: 1dfo.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1DFO; Ligand: PLG; 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: 1dfo.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1DFO; Ligand: PLG; 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: 1dfo.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1DFO; Ligand: FFO; 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: 1dfo.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1DFO; Ligand: FFO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1dfo.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1DFO; Ligand: PLG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1dfo.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1DFO; Ligand: FFO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1dfo.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1DFO; Ligand: PLG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1dfo.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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