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 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
Ligand no: 2; Ligand: TLP; Similar ligands found: 75
No: Ligand ECFP6 Tc MDL keys Tc
1 2BK 1 1
2 TLP 1 1
3 2BO 1 1
4 ILP 0.791045 0.934426
5 PDA 0.753846 0.966102
6 PDD 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 PGU 0.666667 0.888889
15 PDG 0.666667 0.888889
16 N5F 0.662162 0.875
17 ORX 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 DN9 0.5 0.814286
47 7TS 0.5 0.746667
48 CKT 0.493506 0.870968
49 9YM 0.47619 0.830769
50 PLP 2KZ 0.4625 0.854839
51 F0G 0.461538 0.816667
52 PL8 0.45977 0.753425
53 PLR 0.454545 0.745763
54 7B9 0.449438 0.785714
55 FEJ 0.445783 0.836066
56 PPG 0.443182 0.818182
57 P0P 0.442857 0.793103
58 KOU 0.4375 0.852459
59 0JO 0.43038 0.738462
60 RMT 0.422222 0.787879
61 PLP 2TL 0.421687 0.933333
62 CAN PLP 0.420455 0.794118
63 PUS 0.420455 0.708333
64 1D0 0.419355 0.848485
65 PL6 0.416667 0.75
66 EVM 0.414634 0.83871
67 PLP 0.414286 0.793103
68 4LM 0.4125 0.777778
69 Z98 0.411765 0.8
70 AN7 0.410256 0.766667
71 EPC 0.410256 0.783333
72 PZP 0.408451 0.766667
73 LCS 0.406977 0.697368
74 FOO 0.405063 0.803279
75 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
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