Receptor
PDB id Resolution Class Description Source Keywords
3WGC 2.5 Å EC: 4.1.2.49 AEROMONAS JANDAEI L-ALLO-THREONINE ALDOLASE H128Y/S292R DOUB AEROMONAS JANDAEI LYASE PYRIDOXAL-5-prime -PHOSPHATE THREONINE ALDOLASE
Ref.: L-ALLO-THREONINE ALDOLASE WITH AN H128Y/S292R MUTAT AEROMONAS JANDAEI DK-39 REVEALS THE STRUCTURAL BASI CHANGES IN SUBSTRATE STEREOSELECTIVITY. ACTA CRYSTALLOGR.,SECT.D V. 70 1695 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PLG C:401;
D:401;
B:401;
A:401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
306.209 C10 H15 N2 O7 P Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WGC 2.5 Å EC: 4.1.2.49 AEROMONAS JANDAEI L-ALLO-THREONINE ALDOLASE H128Y/S292R DOUB AEROMONAS JANDAEI LYASE PYRIDOXAL-5-prime -PHOSPHATE THREONINE ALDOLASE
Ref.: L-ALLO-THREONINE ALDOLASE WITH AN H128Y/S292R MUTAT AEROMONAS JANDAEI DK-39 REVEALS THE STRUCTURAL BASI CHANGES IN SUBSTRATE STEREOSELECTIVITY. ACTA CRYSTALLOGR.,SECT.D V. 70 1695 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3WGC - PLG C10 H15 N2 O7 P Cc1c(c(c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3WGC - PLG C10 H15 N2 O7 P Cc1c(c(c(c....
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 1LW5 - PLG C10 H15 N2 O7 P Cc1c(c(c(c....
2 1LW4 - PLP C8 H10 N O6 P Cc1c(c(c(c....
3 3WGC - PLG C10 H15 N2 O7 P Cc1c(c(c(c....
4 4LNL - PLG C10 H15 N2 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PLG; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 PLG 1 1
2 IK2 0.666667 0.890625
3 EA5 0.661972 0.921875
4 P1T 0.651515 0.890625
5 PDA 0.651515 0.918033
6 PP3 0.651515 0.918033
7 PDD 0.651515 0.918033
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 PLS 0.632353 0.934426
14 2BO 0.632353 0.918033
15 2BK 0.632353 0.918033
16 IN5 0.630769 0.885246
17 C6P 0.623188 0.934426
18 PDG 0.619718 0.935484
19 PGU 0.619718 0.935484
20 PY5 0.614286 0.876923
21 PMG 0.611111 0.878788
22 PL2 0.611111 0.794118
23 DN9 0.61039 0.855072
24 76U 0.60274 0.890625
25 KAM 0.597403 0.890625
26 CBA 0.597222 0.875
27 ILP 0.597222 0.888889
28 7XF 0.597222 0.904762
29 PSZ 0.594595 0.808824
30 N5F 0.594595 0.920635
31 QLP 0.589041 0.878788
32 LPI 0.589041 0.865672
33 PXP 0.583333 0.8
34 HEY 0.581081 0.90625
35 PY6 0.581081 0.850746
36 PMP 0.57377 0.866667
37 ORX 0.573333 0.890625
38 3LM 0.573333 0.850746
39 PE1 0.565789 0.890625
40 GT1 0.564516 0.746032
41 PMH 0.56338 0.706667
42 PL4 0.551282 0.890625
43 RW2 0.551282 0.835821
44 PXG 0.551282 0.873016
45 7TS 0.533333 0.714286
46 AQ3 0.53012 0.876923
47 CKT 0.527778 0.857143
48 DCS 0.526316 0.746667
49 9YM 0.506329 0.818182
50 PL8 0.487805 0.791667
51 1D0 0.476744 0.835821
52 7B9 0.47619 0.826087
53 PLP 2KZ 0.473684 0.84127
54 PLP 0.46875 0.75
55 PLR 0.467742 0.704918
56 P0P 0.454545 0.75
57 PPG 0.452381 0.861538
58 RMT 0.447059 0.776119
59 EVM 0.441558 0.796875
60 PZP 0.439394 0.754098
61 AN7 0.438356 0.754098
62 DOW 0.434343 0.838235
63 FOO 0.432432 0.790323
64 LCS 0.432099 0.688312
65 CAN PLP 0.428571 0.835821
66 FEV 0.428571 0.727273
67 2B6 0.426966 0.653846
68 PL6 0.425 0.793651
69 4LM 0.421053 0.738462
70 0JO 0.421053 0.727273
71 GBC PLP 0.418605 0.828125
72 GAB PLP 0.418605 0.828125
73 F0G 0.415584 0.774194
74 0LD 0.412371 0.627907
75 KOU 0.410256 0.809524
76 PLP CYS 0.4 0.873016
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WGC; 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: 1) in the query (biounit: 3wgc.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3WGC; 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: 3wgc.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3WGC; 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: 3wgc.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3WGC; 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: 4) in the query (biounit: 3wgc.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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