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: 70
No: Ligand ECFP6 Tc MDL keys Tc
1 PLG 1 1
2 IK2 0.666667 0.890625
3 EA5 0.661972 0.921875
4 PDD 0.651515 0.918033
5 PP3 0.651515 0.918033
6 P1T 0.651515 0.890625
7 PDA 0.651515 0.918033
8 PPD 0.647059 0.966667
9 33P 0.641791 0.901639
10 PLA 0.637681 0.90625
11 5PA 0.632353 0.890625
12 2BK 0.632353 0.918033
13 PLS 0.632353 0.934426
14 TLP 0.632353 0.918033
15 2BO 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 76U 0.60274 0.890625
24 KAM 0.597403 0.890625
25 ILP 0.597222 0.888889
26 7XF 0.597222 0.904762
27 CBA 0.597222 0.875
28 PSZ 0.594595 0.808824
29 N5F 0.594595 0.920635
30 QLP 0.589041 0.878788
31 PXP 0.583333 0.8
32 HEY 0.581081 0.90625
33 PY6 0.581081 0.850746
34 PMP 0.57377 0.866667
35 ORX 0.573333 0.890625
36 3LM 0.573333 0.850746
37 PE1 0.565789 0.890625
38 GT1 0.564516 0.746032
39 PMH 0.56338 0.706667
40 PXG 0.551282 0.873016
41 PL4 0.551282 0.890625
42 RW2 0.551282 0.835821
43 7TS 0.533333 0.714286
44 AQ3 0.53012 0.876923
45 DCS 0.526316 0.746667
46 9YM 0.506329 0.818182
47 PL8 0.487805 0.791667
48 PLP ALO 0.48 0.870968
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 PZP 0.439394 0.754098
57 AN7 0.438356 0.754098
58 CAN PLP 0.433735 0.848485
59 GLY PLP 0.432432 0.85
60 FOO 0.432432 0.790323
61 LCS 0.432099 0.688312
62 2B6 0.426966 0.653846
63 PL6 0.425 0.793651
64 4LM 0.421053 0.738462
65 0JO 0.421053 0.727273
66 GBC PLP 0.418605 0.828125
67 GAB PLP 0.418605 0.828125
68 0LD 0.412371 0.627907
69 KOU 0.410256 0.809524
70 PLP SER 0.402597 0.790323
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WGC; Ligand: PLG; Similar sites found: 104
This union binding pocket(no: 1) in the query (biounit: 3wgc.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1VJ7 GPX 0.003224 0.43027 0.879765
2 2R2N PMP 0.0005227 0.46345 1.46628
3 1M32 PLP 0.006481 0.42775 1.75953
4 5BU2 AMP 0.008055 0.41787 1.75953
5 1U08 PLP 0.0001318 0.49754 2.05279
6 5WYF ILP 0.0001939 0.47943 2.05279
7 2OAT PFM 0.003623 0.40914 2.05279
8 3OIX FMN 0.01299 0.40183 2.05279
9 3BQF SSM 0.004454 0.4246 2.06186
10 4FL0 PLP 0.00256 0.4314 2.34604
11 4IY7 KOU 0.002933 0.4047 2.34604
12 4IY7 0JO 0.00303 0.40428 2.34604
13 4IYO 0JO 0.003326 0.40274 2.34604
14 4BA5 PXG 0.00003649 0.50435 2.6393
15 5G4J EXT 0.002246 0.41076 2.6393
16 1JS3 PLP 142 0.00009392 0.46978 2.6749
17 5GVL GI8 0.00009691 0.52339 2.93255
18 5GVL PLG 0.00009691 0.52339 2.93255
19 5W71 PLP 0.00007226 0.49386 2.93255
20 5W71 9YM 0.0004214 0.49355 2.93255
21 1E5F PLP 0.0005482 0.45225 2.93255
22 4RKC PMP 0.0008135 0.44028 2.93255
23 5X1M DHB 0.01256 0.41082 2.93255
24 5X1M THG 0.01592 0.40716 2.93255
25 1DJ9 KAM 0.00002704 0.51012 3.22581
26 4AOA IK2 0.00009606 0.48574 3.22581
27 3BWN PMP 0.001244 0.44596 3.22581
28 1CL2 PPG 0.001107 0.419 3.22581
29 3BWN PMP PHE 0.001505 0.41034 3.22581
30 1K4M CIT 0.02087 0.41468 3.75587
31 1AJS PLA 0.0002198 0.48321 3.81232
32 4K2M O1G 0.0001401 0.43802 3.81232
33 4R5Z PMP 0.0001984 0.43783 3.81232
34 1ELU PDA 0.001479 0.43756 3.81232
35 4R5Z SIN 0.0002341 0.40887 3.81232
36 5IWQ PLP 0.0004535 0.46631 4.10557
37 3ZRR PXG 0.0001224 0.45788 4.10557
38 2X5F PLP 0.001008 0.45548 4.10557
39 3A8U PLP 0.0002047 0.42513 4.10557
40 3PD6 PMP 0.00006254 0.51295 4.39883
41 3PDB PMP 0.00008821 0.49933 4.39883
42 5KGS 6SR 0.001383 0.47153 4.39883
43 2ZC0 PMP 0.0002028 0.46289 4.39883
44 4ZSY RW2 0.0003806 0.43077 4.39883
45 5U23 TQP 0.0004673 0.47975 4.69208
46 1MLY ACZ PLP 0.001558 0.43654 4.69208
47 4B98 PXG 0.001294 0.42843 4.69208
48 4M2K PLP 0.001537 0.45213 5.27859
49 4E1O PLP PVH 0.001392 0.44463 5.27859
50 4E3Q PMP 0.00002262 0.53397 5.57185
51 5K8B PDG 0.00008592 0.49982 5.57185
52 3CQ5 PMP 0.0003811 0.48829 5.57185
53 2HOX P1T 0.002903 0.41 5.57185
54 1PMO PLR 0.0001185 0.46754 6.15836
55 5DDW 5B6 0.0004711 0.42413 6.15836
56 2WK9 PLG 0.00002893 0.41208 6.15836
57 2WK9 PLP 0.0001471 0.40247 6.15836
58 5DJ3 5DK 0.00006656 0.49797 6.45161
59 3E2Y PMP 0.001274 0.42665 7.33138
60 1VJO PLP 0.0002081 0.47087 7.62463
61 2ZYJ PGU 0.001615 0.44843 7.91789
62 4ZM4 PLP 0.00009045 0.49269 8.21114
63 5W70 9YM 0.0001034 0.49174 8.21114
64 4ZM4 P3B 0.001209 0.41606 8.21114
65 2Z9V PXM 0.001331 0.46103 9.09091
66 1SFF IK2 0.0002464 0.44198 9.38416
67 2CJH AKG 0.00248 0.42321 9.38416
68 2TPL HPP 0.0002275 0.41938 9.67742
69 4UHO PLP 0.0006344 0.47718 9.97067
70 4JE5 PMP 0.004896 0.42276 9.97067
71 4JE5 PLP 0.005189 0.42156 9.97067
72 4ADC PLP 0.0005664 0.40938 9.97067
73 1GDE GLU PLP 0.002945 0.40801 10.5572
74 4WXG 2BO 0.00005656 0.45068 11.4369
75 1GCK ASP PLP 0.0008283 0.42344 11.4369
76 4ZAH T5K 0.0002662 0.40033 11.4369
77 1ZC9 PMP 0.0002016 0.47639 11.7302
78 1XI9 PLP 0.01301 0.40671 11.8227
79 3FQ8 PMP 0.0007329 0.45922 12.3167
80 1B9I PXG 0.0001198 0.42976 12.3167
81 1MDZ PLP 0.03551 0.41653 12.3167
82 1MDZ DCS 0.03934 0.41527 12.3167
83 2FYF PLP 0.004646 0.42863 12.9032
84 1LC8 33P 0.00004787 0.43231 13.1965
85 2R5C C6P 0.0006641 0.4292 14.3695
86 2R5E QLP 0.000721 0.42712 14.3695
87 1FC4 AKB PLP 0.0001886 0.45625 14.956
88 1WYV PLP AOA 0.0002112 0.47309 14.9789
89 3VP6 HLD 0.00000337 0.48268 15.5425
90 1DFO PLG 0.00002695 0.51809 15.8358
91 3BS8 PMP 0.000158 0.46032 16.7155
92 5EYK 5U5 0.01624 0.40167 16.9492
93 4UOX PLP 0.0001515 0.48842 17.5953
94 4UOX PUT 0.001388 0.43437 17.5953
95 4UOX PLP PUT 0.002457 0.41671 17.5953
96 1UU1 PMP HSA 0.0001731 0.44616 18.209
97 5G09 6DF 0.0009566 0.44815 18.7683
98 2OGA PGU 0.0008691 0.45204 21.1144
99 4HVK PMP 0.0001671 0.44646 21.7009
100 2XBN PMP 0.0004807 0.47122 31.6716
101 3B1E P1T 0.007396 0.40594 31.9648
102 5X2Z 3LM 0.0005471 0.46862 32.8446
103 5X30 4LM 0.0002756 0.45752 32.8446
104 5X30 7XF 0.0002563 0.45106 32.8446
Pocket No.: 2; Query (leader) PDB : 3WGC; Ligand: PLG; 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: 3wgc.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3WGC; Ligand: PLG; 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: 3wgc.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3WGC; Ligand: PLG; 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: 3wgc.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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