Receptor
PDB id Resolution Class Description Source Keywords
4LNL 2.1 Å EC: 4.1.2.5 STRUCTURE OF ESCHERICHIA COLI THREONINE ALDOLASE IN COMPLEX THR ESCHERICHIA COLI THREONINE ALDOLASE VITAMIN B6 PLP ALDIMINE FOLD-TYPE 1 ACID SYNTHESIS LYASE
Ref.: ON THE CATALYTIC MECHANISM AND STEREOSPECIFICITY OF ESCHERICHIA COLI L-THREONINE ALDOLASE. FEBS J. V. 281 129 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2BK A:403;
Valid;
none;
submit data
350.262 C12 H19 N2 O8 P Cc1c(...
CL A:405;
Invalid;
none;
submit data
35.453 Cl [Cl-]
EPE B:404;
A:404;
Invalid;
Invalid;
none;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
PLG B:403;
Valid;
none;
submit data
306.209 C10 H15 N2 O7 P Cc1c(...
2BO A:402;
Valid;
none;
submit data
350.262 C12 H19 N2 O8 P Cc1c(...
MG B:402;
A:401;
B:401;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LNL 2.1 Å EC: 4.1.2.5 STRUCTURE OF ESCHERICHIA COLI THREONINE ALDOLASE IN COMPLEX THR ESCHERICHIA COLI THREONINE ALDOLASE VITAMIN B6 PLP ALDIMINE FOLD-TYPE 1 ACID SYNTHESIS LYASE
Ref.: ON THE CATALYTIC MECHANISM AND STEREOSPECIFICITY OF ESCHERICHIA COLI L-THREONINE ALDOLASE. FEBS J. V. 281 129 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4LNL - 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 2 families.
1 4LNL - 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: 2BK; Similar ligands found: 73
No: Ligand ECFP6 Tc MDL keys Tc
1 2BK 1 1
2 2BO 1 1
3 TLP 1 1
4 ILP 0.791045 0.934426
5 PDD 0.753846 0.966102
6 PDA 0.753846 0.966102
7 PP3 0.753846 0.966102
8 PLS 0.705882 0.95
9 PPD 0.695652 0.918033
10 C6P 0.695652 0.918033
11 PY5 0.685714 0.890625
12 IN5 0.681818 0.932203
13 7XF 0.666667 0.888889
14 PDG 0.666667 0.888889
15 PGU 0.666667 0.888889
16 ORX 0.662162 0.875
17 N5F 0.662162 0.875
18 LPI 0.657534 0.850746
19 QLP 0.657534 0.835821
20 PE1 0.653333 0.875
21 PY6 0.648649 0.863636
22 PLG 0.632353 0.918033
23 76U 0.626667 0.846154
24 CBA 0.621622 0.919355
25 33P 0.619718 0.885246
26 PL4 0.615385 0.875
27 P1T 0.605634 0.875
28 KAM 0.6 0.875
29 IK2 0.597222 0.846154
30 5PA 0.589041 0.875
31 EA5 0.576923 0.848485
32 PLA 0.573333 0.890625
33 AQ3 0.571429 0.861538
34 HEY 0.564103 0.861538
35 3LM 0.556962 0.863636
36 PMP 0.553846 0.881356
37 PMG 0.551282 0.863636
38 GT1 0.545455 0.786885
39 PXP 0.538462 0.844828
40 PSZ 0.5375 0.820895
41 PMH 0.526316 0.739726
42 RW2 0.518072 0.820895
43 PXG 0.518072 0.887097
44 PL2 0.5125 0.753623
45 DCS 0.5125 0.756757
46 7TS 0.5 0.746667
47 9YM 0.47619 0.830769
48 PLP 2KZ 0.4625 0.854839
49 F0G 0.461538 0.816667
50 PL8 0.45977 0.753425
51 PLR 0.454545 0.745763
52 7B9 0.449438 0.785714
53 FEJ 0.445783 0.836066
54 PPG 0.443182 0.818182
55 P0P 0.442857 0.793103
56 KOU 0.4375 0.852459
57 0JO 0.43038 0.738462
58 RMT 0.422222 0.787879
59 PLP 2TL 0.421687 0.933333
60 CAN PLP 0.420455 0.794118
61 PUS 0.420455 0.708333
62 1D0 0.419355 0.848485
63 PL6 0.416667 0.75
64 EVM 0.414634 0.83871
65 PLP 0.414286 0.793103
66 4LM 0.4125 0.777778
67 Z98 0.411765 0.8
68 AN7 0.410256 0.766667
69 EPC 0.410256 0.783333
70 PZP 0.408451 0.766667
71 LCS 0.406977 0.697368
72 FOO 0.405063 0.803279
73 FEV 0.402439 0.765625
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
Ligand no: 3; Ligand: 2BO; Similar ligands found: 73
No: Ligand ECFP6 Tc MDL keys Tc
1 2BK 1 1
2 2BO 1 1
3 TLP 1 1
4 ILP 0.791045 0.934426
5 PDD 0.753846 0.966102
6 PDA 0.753846 0.966102
7 PP3 0.753846 0.966102
8 PLS 0.705882 0.95
9 PPD 0.695652 0.918033
10 C6P 0.695652 0.918033
11 PY5 0.685714 0.890625
12 IN5 0.681818 0.932203
13 7XF 0.666667 0.888889
14 PDG 0.666667 0.888889
15 PGU 0.666667 0.888889
16 ORX 0.662162 0.875
17 N5F 0.662162 0.875
18 LPI 0.657534 0.850746
19 QLP 0.657534 0.835821
20 PE1 0.653333 0.875
21 PY6 0.648649 0.863636
22 PLG 0.632353 0.918033
23 76U 0.626667 0.846154
24 CBA 0.621622 0.919355
25 33P 0.619718 0.885246
26 PL4 0.615385 0.875
27 P1T 0.605634 0.875
28 KAM 0.6 0.875
29 IK2 0.597222 0.846154
30 5PA 0.589041 0.875
31 EA5 0.576923 0.848485
32 PLA 0.573333 0.890625
33 AQ3 0.571429 0.861538
34 HEY 0.564103 0.861538
35 3LM 0.556962 0.863636
36 PMP 0.553846 0.881356
37 PMG 0.551282 0.863636
38 GT1 0.545455 0.786885
39 PXP 0.538462 0.844828
40 PSZ 0.5375 0.820895
41 PMH 0.526316 0.739726
42 RW2 0.518072 0.820895
43 PXG 0.518072 0.887097
44 PL2 0.5125 0.753623
45 DCS 0.5125 0.756757
46 7TS 0.5 0.746667
47 9YM 0.47619 0.830769
48 PLP 2KZ 0.4625 0.854839
49 F0G 0.461538 0.816667
50 PL8 0.45977 0.753425
51 PLR 0.454545 0.745763
52 7B9 0.449438 0.785714
53 FEJ 0.445783 0.836066
54 PPG 0.443182 0.818182
55 P0P 0.442857 0.793103
56 KOU 0.4375 0.852459
57 0JO 0.43038 0.738462
58 RMT 0.422222 0.787879
59 PLP 2TL 0.421687 0.933333
60 CAN PLP 0.420455 0.794118
61 PUS 0.420455 0.708333
62 1D0 0.419355 0.848485
63 PL6 0.416667 0.75
64 EVM 0.414634 0.83871
65 PLP 0.414286 0.793103
66 4LM 0.4125 0.777778
67 Z98 0.411765 0.8
68 AN7 0.410256 0.766667
69 EPC 0.410256 0.783333
70 PZP 0.408451 0.766667
71 LCS 0.406977 0.697368
72 FOO 0.405063 0.803279
73 FEV 0.402439 0.765625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LNL; Ligand: 2BO; 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: 4lnl.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4LNL; Ligand: 2BO; 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: 4lnl.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4LNL; 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: 4lnl.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4LNL; 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: 4lnl.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4LNL; Ligand: 2BK; 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: 4lnl.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4LNL; Ligand: 2BK; 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: 4lnl.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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