Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1056;
B:1054;
B:1057;
B:1058;
D:1055;
D:1059;
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:1060;
A:1064;
B:1063;
B:1065;
C:1061;
D:1062;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
PLP B:1053;
Valid;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
TLP B:1050;
C:1051;
D:1052;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
350.262 C12 H19 N2 O8 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: 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 F0G 0.564516 0.865385
12 MPM 0.564516 0.814815
13 FEV 0.555556 0.803571
14 KOU 0.555556 0.836364
15 HCP 0.546875 0.77193
16 EVM 0.546875 0.821429
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 PMP 0.527273 0.767857
22 P0P 0.527273 0.916667
23 PL6 0.522388 0.818182
24 GT1 0.517857 0.830189
25 PFM 0.514706 0.803571
26 FEJ 0.514706 0.851852
27 LLP 0.5 0.737705
28 P70 0.5 0.833333
29 PUS 0.479452 0.707692
30 PL5 0.479452 0.775862
31 MPL 0.473684 0.836364
32 PLG 0.46875 0.75
33 IN5 0.46875 0.758621
34 P89 0.466667 0.714286
35 PLP PUT 0.463768 0.672131
36 EQJ 0.460526 0.725806
37 5DK 0.460526 0.725806
38 O1G 0.454545 0.75
39 PLT 0.439024 0.762712
40 X04 0.431034 0.851852
41 PDD 0.426471 0.762712
42 PP3 0.426471 0.762712
43 PDA 0.426471 0.762712
44 P1T 0.426471 0.714286
45 33P 0.42029 0.745763
46 IK2 0.42029 0.714286
47 TLP 0.414286 0.793103
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 PMH 0.414286 0.619718
53 9TD 0.413793 0.671642
54 PLP 999 0.410959 0.796296
55 PPD 0.408451 0.75
56 C6P 0.408451 0.75
57 QLP 0.405405 0.681818
58 MP5 0.403509 0.666667
59 PLA 0.402778 0.703125
60 PY5 0.402778 0.703125
61 HEY 0.4 0.703125
62 PLP PHE 0.4 0.732143
Ligand no: 2; Ligand: TLP; 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 : 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
APoc FAQ
Feedback