Receptor
PDB id Resolution Class Description Source Keywords
1LW5 2.05 Å EC: 4.1.2.5 X-RAY STRUCTURE OF L-THREONINE ALDOLASE (LOW-SPECIFICITY) IN WITH GLYCINE THERMOTOGA MARITIMA PYRIDOXAL-5-PHOSPHATE PLP ENZYME PRODUCT COMPLEX THREONISTRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE NEWRESEARCH CENTER FOR STRUCTURAL GENOMICS NYSGXRC LYASE
Ref.: X-RAY STRUCTURES OF THREONINE ALDOLASE COMPLEXES: S BASIS OF SUBSTRATE RECOGNITION BIOCHEMISTRY V. 41 11711 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1005;
A:1006;
B:1007;
B:1008;
C:1004;
D:1009;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CL A:1010;
B:1012;
B:1013;
D:1011;
D:1014;
D:1015;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
PLG B:1000;
C:1001;
D:1002;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
306.209 C10 H15 N2 O7 P Cc1c(...
PLP B:1003;
Valid;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LW4 1.9 Å EC: 4.1.2.5 X-RAY STRUCTURE OF L-THREONINE ALDOLASE (LOW-SPECIFICITY) IN WITH L-ALLO-THREONINE THERMOTOGA MARITIMA PYRIDOXAL-5-PHOSPHATE PLP ENZYME PRODUCT COMPLEX THREONISTRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE NEWRESEARCH CENTER FOR STRUCTURAL GENOMICS NYSGXRC LYASE
Ref.: X-RAY STRUCTURES OF THREONINE ALDOLASE COMPLEXES: S BASIS OF SUBSTRATE RECOGNITION BIOCHEMISTRY V. 41 11711 2002
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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....
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
Ligand no: 2; Ligand: PLP; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 PLP 1 1
2 PZP 0.729167 0.843137
3 EXT 0.62069 0.8
4 AN7 0.603448 0.918367
5 EPC 0.603448 0.862745
6 FOO 0.59322 0.849057
7 PLR 0.58 0.895833
8 4LM 0.57377 0.818182
9 0JO 0.57377 0.803571
10 P3D 0.571429 0.704918
11 MPM 0.564516 0.814815
12 F0G 0.564516 0.865385
13 FEV 0.555556 0.803571
14 KOU 0.555556 0.836364
15 EVM 0.546875 0.821429
16 HCP 0.546875 0.77193
17 6DF 0.545455 0.811321
18 PXL 0.541667 0.659574
19 Z98 0.537313 0.75
20 PXP 0.537037 0.862745
21 P0P 0.527273 0.916667
22 PMP 0.527273 0.767857
23 PL6 0.522388 0.818182
24 GT1 0.517857 0.830189
25 FEJ 0.514706 0.851852
26 PFM 0.514706 0.803571
27 LLP 0.5 0.737705
28 P70 0.5 0.833333
29 PL5 0.479452 0.775862
30 PUS 0.479452 0.707692
31 MPL 0.473684 0.836364
32 IN5 0.46875 0.758621
33 PLG 0.46875 0.75
34 P89 0.466667 0.714286
35 PLP PUT 0.463768 0.672131
36 5DK 0.460526 0.725806
37 EQJ 0.460526 0.725806
38 O1G 0.454545 0.75
39 PLT 0.439024 0.762712
40 X04 0.431034 0.851852
41 PDA 0.426471 0.762712
42 PDD 0.426471 0.762712
43 P1T 0.426471 0.714286
44 PP3 0.426471 0.762712
45 IK2 0.42029 0.714286
46 CKT 0.42029 0.762712
47 33P 0.42029 0.745763
48 2BK 0.414286 0.793103
49 PLS 0.414286 0.779661
50 2BO 0.414286 0.793103
51 5PA 0.414286 0.714286
52 TLP 0.414286 0.793103
53 PMH 0.414286 0.619718
54 9TD 0.413793 0.671642
55 PLP 999 0.410959 0.796296
56 PPD 0.408451 0.75
57 C6P 0.408451 0.75
58 QLP 0.405405 0.681818
59 MP5 0.403509 0.666667
60 PY5 0.402778 0.703125
61 PLA 0.402778 0.703125
62 HEY 0.4 0.703125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1LW4; Ligand: TLP; 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: 1lw4.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1LW4; Ligand: TLP; 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: 1lw4.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1LW4; Ligand: TLP; 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: 1lw4.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1LW4; Ligand: PLP; 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: 1lw4.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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