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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: 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 : 3WGC; Ligand: PLG; Similar sites found with APoc: 147
This union binding pocket(no: 1) in the query (biounit: 3wgc.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1VJ7 GPX 0.879765
2 2R2N PMP 1.46628
3 2R2N KYN 1.46628
4 4AZJ SEP PLP 1.75953
5 1M32 PLP 1.75953
6 5BU2 AMP 1.75953
7 5WYF ILP 2.05279
8 1U08 PLP 2.05279
9 3F3E LEU 2.05279
10 2OAT PFM 2.05279
11 3OIX FMN 2.05279
12 3BQF SSM 2.06186
13 5YKT PMP 2.34604
14 4FL0 PLP 2.34604
15 4AT0 FAD 2.34604
16 4IY7 KOU 2.34604
17 4IY7 0JO 2.34604
18 4IYO 0JO 2.34604
19 4BA5 PXG 2.6393
20 6CD1 PLS 2.6393
21 6CD1 PLG 2.6393
22 5G4J EXT 2.6393
23 1JS3 PLP 142 2.6749
24 5GVL PLG 2.93255
25 5GVL GI8 2.93255
26 5W71 9YM 2.93255
27 5W71 PLP 2.93255
28 1O69 X04 2.93255
29 3FRK TQP 2.93255
30 1E5F PLP 2.93255
31 4RKC PMP 2.93255
32 5X1M DHB 2.93255
33 5X1M THG 2.93255
34 1DJ9 KAM 3.22581
35 4AOA IK2 3.22581
36 6EWR PMP 3.22581
37 3BWN PMP 3.22581
38 1CL2 PPG 3.22581
39 3BWN PMP PHE 3.22581
40 2VAR KDG 3.51438
41 2VAR KDF 3.51438
42 1K4M CIT 3.75587
43 4R5Z SIN 3.81232
44 4R5Z PMP 3.81232
45 4K2M O1G 3.81232
46 1ELU PDA 3.81232
47 1AJS PLA 3.81232
48 1ELU CSS 3.81232
49 4C1K PEP 3.81679
50 3A8U PLP 4.10557
51 3ZRR PXG 4.10557
52 2X5F PLP 4.10557
53 5IWQ PLP 4.10557
54 1TOI HCI 4.10557
55 3PD6 PMP 4.39883
56 3PDB PMP 4.39883
57 3DR4 G4M 4.39883
58 5KGS 6SR 4.39883
59 2ZC0 PMP 4.39883
60 4ZSY RW2 4.39883
61 5E9G GLV 4.39883
62 3B8X G4M 4.69208
63 2PO3 T4K 4.69208
64 5U23 TQP 4.69208
65 6C3C EJ1 4.69208
66 4B98 PXG 4.69208
67 1MLY ACZ PLP 4.69208
68 6FYQ PLP 4.98534
69 6CBO DOW 4.98534
70 5TXR PLP 5.27859
71 2X5D PLP 5.27859
72 4M2K PLP 5.27859
73 4E1O PLP PVH 5.27859
74 4E3Q PMP 5.57185
75 1M7Y PPG 5.57185
76 5K8B PDG 5.57185
77 3CQ5 PMP 5.57185
78 2HOX P1T 5.57185
79 6CBN OZY 5.8651
80 2WK9 PLG 6.15836
81 2WK9 PLP 6.15836
82 1PMO PLR 6.15836
83 5DDW 5B6 6.15836
84 4PTZ FMN 6.28272
85 6C92 EQJ 6.45161
86 6C9B EGV 6.45161
87 6C8T EQJ 6.45161
88 5LXT GTP 6.99301
89 2FNU PMP UD1 7.33138
90 1OXO IK2 7.33138
91 5VEQ PMP 7.33138
92 6DND PLP 7.62463
93 1VJO PLP 7.62463
94 3EI9 PL6 7.62463
95 2ZYJ PGU 7.91789
96 4ZM4 PLP 8.21114
97 5W70 9YM 8.21114
98 4ZM4 P3B 8.21114
99 1GEX PLP HSA 8.79765
100 2Z9V PXM 9.09091
101 1SFF IK2 9.38416
102 2CJH AKG 9.38416
103 6ECG PM9 9.67742
104 2TPL HPP 9.67742
105 4UHO PLP 9.97067
106 4ADC PLP 9.97067
107 4JE5 PMP 9.97067
108 4JE5 PLP 9.97067
109 6BKA FMN 9.97067
110 1GDE GLU PLP 10.5572
111 4UP5 94W 11.1111
112 1GCK ASP PLP 11.4369
113 4WXG 2BO 11.4369
114 4ZAH T5K 11.4369
115 1ZC9 PMP 11.7302
116 1C7O PPG 11.7302
117 1XI9 PLP 11.8227
118 1MDZ PLP 12.3167
119 1MDZ DCS 12.3167
120 3FQ8 PMP 12.3167
121 1B9I PXG 12.3167
122 2FYF PLP 12.9032
123 1LC8 33P 13.1965
124 2R5C C6P 14.3695
125 2R5E QLP 14.3695
126 1FC4 AKB PLP 14.956
127 1WYV PLP AOA 14.9789
128 3VP6 HLD 15.5425
129 1DFO PLG 15.8358
130 3BS8 PMP 16.7155
131 5EYK 5U5 16.9492
132 4UOX PLP 17.5953
133 4UOX PUT 17.5953
134 4UOX PLP PUT 17.5953
135 1UU1 PMP HSA 18.209
136 3NUB UD0 18.4751
137 5G09 6DF 18.7683
138 2OGA PGU 21.1144
139 4HVK PMP 21.7009
140 5W19 9TD 22.5806
141 5M3Z PLP 25.5132
142 5M3Z PY6 25.5132
143 5M3Z NLE 25.5132
144 2XBN PMP 31.6716
145 5X30 4LM 32.8446
146 5X30 7XF 32.8446
147 5X2Z 3LM 32.8446
Pocket No.: 2; Query (leader) PDB : 3WGC; Ligand: PLG; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 3wgc.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2PEL LAT 2.11864
2 2PEL LBT 2.11864
3 4L80 OXL 2.34604
4 4IRX INS 4.05405
5 3FSM 2NC 6.40394
6 5CSD ACD 8.1761
7 1H74 ILE 9.7973
8 3NWQ 2NC 13.1313
9 4YHQ G10 16.1616
Pocket No.: 3; Query (leader) PDB : 3WGC; Ligand: PLG; Similar sites found with APoc: 11
This union binding pocket(no: 3) in the query (biounit: 3wgc.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6CZY PMP 2.34604
2 5H1W LER 2.75862
3 1VHD NAP 2.93255
4 2JFV FLC 3.09278
5 2ZRU FMN 3.51906
6 2YVF NAD 3.51906
7 2YVF FAD 3.51906
8 6GH3 M1P 5.27859
9 1EI6 PPF 5.27859
10 1V1A KDG 7.11974
11 1YXM ADE 16.5016
Pocket No.: 4; Query (leader) PDB : 3WGC; Ligand: PLG; Similar sites found with APoc: 3
This union binding pocket(no: 4) in the query (biounit: 3wgc.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4Q4K FMN 1.75953
2 5XFV FMN 3.59281
3 1IGW PYR 4.10557
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