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: 55
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 KOU 0.555556 0.836364
13 HCP 0.546875 0.77193
14 6DF 0.545455 0.811321
15 PXL 0.541667 0.659574
16 Z98 0.537313 0.75
17 PXP 0.537037 0.862745
18 PMP 0.527273 0.767857
19 P0P 0.527273 0.916667
20 PL6 0.522388 0.818182
21 GT1 0.517857 0.830189
22 PFM 0.514706 0.803571
23 LLP 0.5 0.737705
24 PL5 0.479452 0.775862
25 PUS 0.479452 0.707692
26 MPL 0.473684 0.836364
27 PLG 0.46875 0.75
28 IN5 0.46875 0.758621
29 P89 0.466667 0.714286
30 PLP PUT 0.463768 0.684211
31 5DK 0.460526 0.725806
32 O1G 0.454545 0.75
33 PLP ABU 0.450704 0.706897
34 PLT 0.439024 0.762712
35 X04 0.431034 0.851852
36 PP3 0.426471 0.762712
37 P1T 0.426471 0.714286
38 PDD 0.426471 0.762712
39 PDA 0.426471 0.762712
40 IK2 0.42029 0.714286
41 33P 0.42029 0.745763
42 2BO 0.414286 0.793103
43 PLS 0.414286 0.779661
44 PMH 0.414286 0.619718
45 5PA 0.414286 0.714286
46 TLP 0.414286 0.793103
47 2BK 0.414286 0.793103
48 C6P 0.408451 0.75
49 PPD 0.408451 0.75
50 QLP 0.405405 0.681818
51 MP5 0.403509 0.666667
52 PY5 0.402778 0.703125
53 PLA 0.402778 0.703125
54 HEY 0.4 0.703125
55 PLP PHE 0.4 0.732143
Ligand no: 2; Ligand: TLP; Similar ligands found: 70
No: Ligand ECFP6 Tc MDL keys Tc
1 2BO 1 1
2 2BK 1 1
3 TLP 1 1
4 ILP 0.791045 0.934426
5 PP3 0.753846 0.966102
6 PDA 0.753846 0.966102
7 PDD 0.753846 0.966102
8 PLS 0.705882 0.95
9 C6P 0.695652 0.918033
10 PPD 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 N5F 0.662162 0.875
17 ORX 0.662162 0.875
18 QLP 0.657534 0.835821
19 PLP ALO 0.657143 0.949153
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 PXG 0.518072 0.887097
43 RW2 0.518072 0.820895
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 PL8 0.45977 0.753425
50 PLR 0.454545 0.745763
51 7B9 0.449438 0.785714
52 PPG 0.443182 0.818182
53 P0P 0.442857 0.793103
54 KOU 0.4375 0.852459
55 PLP 2TL 0.432099 0.881356
56 0JO 0.43038 0.738462
57 CAN PLP 0.425287 0.80597
58 PUS 0.420455 0.708333
59 1D0 0.419355 0.848485
60 PL6 0.416667 0.75
61 PLP 0.414286 0.793103
62 4LM 0.4125 0.777778
63 PLP SER 0.4125 0.833333
64 Z98 0.411765 0.8
65 EPC 0.410256 0.783333
66 AN7 0.410256 0.766667
67 PZP 0.408451 0.766667
68 LCS 0.406977 0.697368
69 FOO 0.405063 0.803279
70 GLY PLP 0.405063 0.803279
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1LW4; Ligand: TLP; Similar sites found: 103
This union binding pocket(no: 1) in the query (biounit: 1lw4.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2F9W PAU 0.02081 0.40039 0.738007
2 1MLY ACZ PLP 0.002883 0.41672 1.15274
3 4AF0 MOA 0.01687 0.41072 1.44092
4 4AOA IK2 0.0001276 0.48529 1.72911
5 2Z9V PXM 0.001952 0.457 1.72911
6 4ZM4 PLP 0.00005014 0.50955 2.01729
7 3BWN PMP 0.002303 0.43782 2.01729
8 4ZM4 P3B 0.001062 0.42869 2.01729
9 3BWN PMP PHE 0.0008396 0.42801 2.01729
10 5G4J EXT 0.002928 0.41643 2.01729
11 3B12 FAH 0.02058 0.40167 2.30263
12 4E3Q PMP 0.00002168 0.5403 2.30548
13 4ADC PLP 0.0005007 0.42118 2.30548
14 4UOX PLP 0.00007825 0.50688 2.88184
15 1U08 PLP 0.0001944 0.49441 2.88184
16 1JS3 PLP 142 0.0001916 0.46728 2.88184
17 4UOX PUT 0.0006105 0.4548 2.88184
18 5WYF ILP 0.0003256 0.44939 2.88184
19 4UOX PLP PUT 0.00118 0.43757 2.88184
20 1AJS PLA 0.0005104 0.42503 2.88184
21 1PMO PLR 0.0001636 0.49183 3.17003
22 1WYV PLP AOA 0.0004319 0.45672 3.17003
23 4RKC PMP 0.002586 0.43093 3.17003
24 4R5Z PMP 0.0008872 0.42267 3.17003
25 3FQ8 PMP 0.0006874 0.41712 3.17003
26 2HHP FLC 0.02901 0.4011 3.17003
27 1ZC9 PMP 0.00005295 0.49125 3.45821
28 5IWQ PLP 0.0005886 0.46569 3.45821
29 1M32 PLP 0.002887 0.44964 3.45821
30 4BA5 PXG 0.00008843 0.49244 3.7464
31 1SFF IK2 0.0002495 0.45409 3.7464
32 2X5D PLP 0.01559 0.41156 3.7464
33 1K7T NAG GAL 0.009743 0.41175 3.76344
34 4Z7X 3CX 0.02489 0.40271 3.78151
35 1Q8S MAN MMA 0.01717 0.40823 3.96825
36 1Q8Q MAN MMA 0.01891 0.40528 3.96825
37 2GND MAN 0.0202 0.40377 3.96825
38 2FYF PLP 0.001914 0.45181 4.03458
39 3VSS FRU 0.02233 0.40502 4.03458
40 2PEL LBT 0.009263 0.4226 4.23729
41 1O5Q PYR 0.01973 0.40581 4.2623
42 2ZC0 PMP 0.0008925 0.44289 4.32277
43 2HOX P1T 0.002346 0.42057 4.32277
44 3RLF MAL 0.01823 0.40325 4.39189
45 4ZSY RW2 0.0001336 0.45831 4.61095
46 4B98 PXG 0.0004371 0.45649 4.61095
47 1LC8 33P 0.0002804 0.41915 4.61095
48 4URN NOV 0.01536 0.41256 4.88889
49 3A8U PLP 0.00009404 0.52899 4.89914
50 4UHO PLP 0.00027 0.50063 4.89914
51 3VP6 HLD 0.000005518 0.48782 4.89914
52 3B1E P1T 0.003246 0.4264 5.18732
53 1DJ9 KAM 0.0001044 0.4892 5.4755
54 1E5F PLP 0.001047 0.44429 5.76369
55 2R5C C6P 0.0008227 0.43534 5.76369
56 2R5E QLP 0.0008127 0.43434 5.76369
57 5DJ3 5DK 0.000136 0.47366 6.34006
58 4JE5 PLP 0.007946 0.4167 6.34006
59 4JE5 PMP 0.008319 0.41574 6.34006
60 4E1O PLP PVH 0.002073 0.40338 6.62824
61 4ZAH T5K 0.0004698 0.40083 6.62824
62 2CJH AKG 0.001514 0.4371 6.91643
63 5DDW 5B6 0.0004816 0.43517 7.20461
64 1ELU PDA 0.0008849 0.43875 7.4928
65 1ELU CSS 0.0008213 0.42871 7.4928
66 1K4M CIT 0.01754 0.42213 7.51174
67 4IY7 0JO 0.004042 0.40497 7.78098
68 4IYO 0JO 0.00483 0.40192 7.78098
69 4IY7 KOU 0.004882 0.4017 7.78098
70 1DFO PLG 0.0001014 0.47119 8.06916
71 2X5F PLP 0.0002202 0.4918 8.35735
72 4K91 SIN 0.0266 0.40203 8.3815
73 3PD6 PMP 0.0002527 0.48893 8.93372
74 3PDB PMP 0.0003479 0.47642 8.93372
75 2R2N PMP 0.0008658 0.45781 8.93372
76 4WXG 2BO 0.0001584 0.44225 8.93372
77 4FL0 PLP 0.007138 0.41468 8.93372
78 1C7O PPG 0.003246 0.4049 8.93372
79 3BS8 PMP 0.00008689 0.50474 9.51009
80 1B9I PXG 0.0006583 0.41527 9.53608
81 3CQ5 PMP 0.0007097 0.47932 10.3746
82 1FC4 AKB PLP 0.000845 0.43962 10.6628
83 1GEX PLP HSA 0.001021 0.40444 10.951
84 5W71 PLP 0.0001815 0.47323 11.5274
85 3E2Y PMP 0.0008904 0.45723 11.8156
86 1UU1 PMP HSA 0.0005492 0.43591 13.1343
87 3ZRR PXG 0.0002483 0.45471 14.121
88 5W70 9YM 0.0004291 0.44434 14.4092
89 5K8B PDG 0.0001995 0.44337 15.2738
90 1GDE GLU PLP 0.002578 0.41881 16.7147
91 4M2K PLP 0.0004461 0.48308 17.8674
92 1VJO PLP 0.0001899 0.47755 19.0202
93 1GCK ASP PLP 0.0008676 0.43245 19.3084
94 2OGA PGU 0.001373 0.41667 21.0375
95 5G09 6DF 0.00121 0.42641 24.7839
96 2OAT PFM 0.002667 0.42202 25.9366
97 4HVK PMP 0.0002543 0.49515 27.6657
98 4K2M O1G 0.0003294 0.4346 28.8184
99 2TPL HPP 0.00007905 0.44419 30.2594
100 5X30 7XF 0.001076 0.43511 30.2594
101 5X30 4LM 0.003495 0.41686 30.2594
102 5X2Z 3LM 0.001197 0.40045 30.2594
103 1XI9 PLP 0.0049 0.4316 39.7695
Pocket No.: 2; Query (leader) PDB : 1LW4; Ligand: TLP; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1LW4; Ligand: TLP; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1LW4; Ligand: PLP; Similar sites found: 88
This union binding pocket(no: 4) in the query (biounit: 1lw4.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1MLY ACZ PLP 0.001691 0.41615 1.15274
2 4AOA IK2 0.0001392 0.4786 1.72911
3 2Z9V PXM 0.0016 0.457 1.72911
4 4ZM4 PLP 0.0000496 0.50452 2.01729
5 3BWN PMP 0.001862 0.43782 2.01729
6 4ZM4 P3B 0.0006936 0.42572 2.01729
7 5G4J EXT 0.001719 0.41535 2.01729
8 3BWN PMP PHE 0.001582 0.40898 2.01729
9 4E3Q PMP 0.00001679 0.54013 2.30548
10 4ADC PLP 0.0002736 0.41906 2.30548
11 4UOX PLP 0.00006064 0.50688 2.88184
12 1U08 PLP 0.0001614 0.49335 2.88184
13 1JS3 PLP 142 0.0001064 0.46647 2.88184
14 4UOX PUT 0.0005047 0.45384 2.88184
15 5WYF ILP 0.0001664 0.44899 2.88184
16 4UOX PLP PUT 0.000864 0.43543 2.88184
17 1AJS PLA 0.0003349 0.42385 2.88184
18 1PMO PLR 0.0001279 0.49183 3.17003
19 1WYV PLP AOA 0.0003453 0.45277 3.17003
20 4RKC PMP 0.002001 0.43172 3.17003
21 3FQ8 PMP 0.0004664 0.41272 3.17003
22 4R5Z PMP 0.001109 0.40982 3.17003
23 2HHP FLC 0.02561 0.4011 3.17003
24 1ZC9 PMP 0.00002164 0.49236 3.45821
25 5IWQ PLP 0.0004998 0.46435 3.45821
26 1M32 PLP 0.002411 0.44971 3.45821
27 4BA5 PXG 0.00007142 0.49144 3.7464
28 1SFF IK2 0.000157 0.44932 3.7464
29 2X5D PLP 0.01317 0.41156 3.7464
30 2FYF PLP 0.001459 0.45323 4.03458
31 2PEL LBT 0.007736 0.4226 4.23729
32 2ZC0 PMP 0.0006478 0.44183 4.32277
33 2HOX P1T 0.001569 0.42056 4.32277
34 4B98 PXG 0.0002426 0.45864 4.61095
35 4ZSY RW2 0.00008339 0.45461 4.61095
36 1LC8 33P 0.000177 0.41703 4.61095
37 3A8U PLP 0.00007597 0.52872 4.89914
38 4UHO PLP 0.0002201 0.50025 4.89914
39 3VP6 HLD 0.000002269 0.48736 4.89914
40 3B1E P1T 0.002816 0.42499 5.18732
41 1DJ9 KAM 0.00008171 0.48885 5.4755
42 1E5F PLP 0.0008752 0.44325 5.76369
43 2R5C C6P 0.0004531 0.43497 5.76369
44 2R5E QLP 0.000531 0.43326 5.76369
45 5DJ3 5DK 0.00007358 0.4728 6.34006
46 4JE5 PLP 0.006559 0.4167 6.34006
47 4JE5 PMP 0.006774 0.41603 6.34006
48 4E1O PLP PVH 0.001262 0.40338 6.62824
49 2CJH AKG 0.00124 0.43655 6.91643
50 5DDW 5B6 0.0002942 0.43181 7.20461
51 1ELU PDA 0.000986 0.42775 7.4928
52 1ELU CSS 0.0009199 0.41645 7.4928
53 1K4M CIT 0.01506 0.42213 7.51174
54 4IY7 0JO 0.002413 0.4067 7.78098
55 4IYO 0JO 0.002698 0.40489 7.78098
56 4IY7 KOU 0.002448 0.40458 7.78098
57 2MSB NAG BMA MAN MAN MAN MAN MAN 0.01405 0.40434 7.82609
58 1DFO PLG 0.00005626 0.4703 8.06916
59 2X5F PLP 0.0001756 0.4916 8.35735
60 3PD6 PMP 0.0001743 0.49176 8.93372
61 3PDB PMP 0.0002708 0.47671 8.93372
62 2R2N PMP 0.000882 0.4529 8.93372
63 4WXG 2BO 0.00007938 0.44117 8.93372
64 4FL0 PLP 0.005855 0.41468 8.93372
65 1C7O PPG 0.002665 0.40182 8.93372
66 3BS8 PMP 0.00006743 0.50474 9.51009
67 1B9I PXG 0.0003093 0.41558 9.53608
68 3CQ5 PMP 0.000575 0.47932 10.3746
69 1FC4 AKB PLP 0.0005176 0.43909 10.6628
70 5W71 PLP 0.0001198 0.47127 11.5274
71 3E2Y PMP 0.0006603 0.45873 11.8156
72 1UU1 PMP HSA 0.0007402 0.42206 13.1343
73 3ZRR PXG 0.0001408 0.45215 14.121
74 5W70 9YM 0.0002541 0.4413 14.4092
75 5K8B PDG 0.0003559 0.42168 15.2738
76 1GDE GLU PLP 0.001816 0.41636 16.7147
77 4M2K PLP 0.0003575 0.48308 17.8674
78 1VJO PLP 0.0001561 0.4764 19.0202
79 1GCK ASP PLP 0.0005135 0.43187 19.3084
80 2OGA PGU 0.001193 0.40744 21.0375
81 5G09 6DF 0.000877 0.4217 24.7839
82 2OAT PFM 0.002233 0.41788 25.9366
83 4HVK PMP 0.0002024 0.49515 27.6657
84 4K2M O1G 0.0002055 0.43029 28.8184
85 2TPL HPP 0.00006676 0.43739 30.2594
86 5X30 7XF 0.000571 0.43682 30.2594
87 5X30 4LM 0.002439 0.41707 30.2594
88 1XI9 PLP 0.004469 0.42946 39.7695
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