Receptor
PDB id Resolution Class Description Source Keywords
4FL0 2.3 Å EC: 2.6.1.- CRYSTAL STRUCTURE OF ALD1 FROM ARABIDOPSIS THALIANA ARABIDOPSIS THALIANA STRUCTURAL GENOMICS PROTEIN STRUCTURE INITIATIVE ISRAEL STPROTEOMICS CENTER ISPC SANDWICH FOLD AND ARCHITECTURE PARESISTANCE PLP NBINDING TRANSFERASE
Ref.: STRUCTURE OF ALD1, A PLANT-SPECIFIC HOMOLOGUE OF TH UNIVERSAL DIAMINOPIMELATE AMINOTRANSFERASE ENZYME O BIOSYNTHESIS. ACTA CRYSTALLOGR.,SECT.F V. 69 84 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PLP A:501;
B:501;
Valid;
Valid;
none;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4FL0 2.3 Å EC: 2.6.1.- CRYSTAL STRUCTURE OF ALD1 FROM ARABIDOPSIS THALIANA ARABIDOPSIS THALIANA STRUCTURAL GENOMICS PROTEIN STRUCTURE INITIATIVE ISRAEL STPROTEOMICS CENTER ISPC SANDWICH FOLD AND ARCHITECTURE PARESISTANCE PLP NBINDING TRANSFERASE
Ref.: STRUCTURE OF ALD1, A PLANT-SPECIFIC HOMOLOGUE OF TH UNIVERSAL DIAMINOPIMELATE AMINOTRANSFERASE ENZYME O BIOSYNTHESIS. ACTA CRYSTALLOGR.,SECT.F V. 69 84 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4FL0 - PLP C8 H10 N O6 P Cc1c(c(c(c....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4FL0 - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 2Z1Z - MLT C4 H6 O5 C([C@H](C(....
3 3EIB - PLP C8 H10 N O6 P Cc1c(c(c(c....
4 3EI8 - PL5 C15 H22 N3 O9 P Cc1c(c(c(c....
5 3EI6 - PL4 C15 H24 N3 O9 P Cc1c(c(c(c....
6 2Z20 - PLP C8 H10 N O6 P Cc1c(c(c(c....
7 3EI9 - PL6 C13 H17 N2 O9 P Cc1c(c(c(c....
8 3EI5 - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
9 3EIA - PL6 C13 H17 N2 O9 P Cc1c(c(c(c....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4FL0 - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 2Z1Z - MLT C4 H6 O5 C([C@H](C(....
3 3EIB - PLP C8 H10 N O6 P Cc1c(c(c(c....
4 3EI8 - PL5 C15 H22 N3 O9 P Cc1c(c(c(c....
5 3EI6 - PL4 C15 H24 N3 O9 P Cc1c(c(c(c....
6 2Z20 - PLP C8 H10 N O6 P Cc1c(c(c(c....
7 3EI9 - PL6 C13 H17 N2 O9 P Cc1c(c(c(c....
8 3EI5 - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
9 3EIA - PL6 C13 H17 N2 O9 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4FL0; Ligand: PLP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4fl0.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4FL0; Ligand: PLP; Similar sites found: 70
This union binding pocket(no: 2) in the query (biounit: 4fl0.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2R2N PMP 0.00000004154 0.64598 1.41176
2 2R2N KYN 0.0000001431 0.47187 1.41176
3 2OGA PGU 0.0004432 0.47576 2.00501
4 5GVL GI8 0.01395 0.42566 2.0362
5 5GVL PLG 0.01395 0.42566 2.0362
6 1DJ9 KAM 0.001428 0.42457 2.08333
7 4LNL PLG 0.009382 0.40301 2.1021
8 4LNL 2BO 0.01086 0.40218 2.1021
9 3WGC PLG 0.00256 0.4314 2.34604
10 4JE5 PMP 0.000000002382 0.71469 2.41228
11 4JE5 PLP 0.000000002956 0.71028 2.41228
12 2XVE FAD 0.02453 0.42808 2.41228
13 4IYO 0JO 0.0003495 0.47854 3.27456
14 4IY7 0JO 0.0003465 0.43191 3.27456
15 4IY7 KOU 0.0003783 0.42982 3.27456
16 2XBN PMP 0.001363 0.45965 3.27869
17 3ZRR PXG 0.001734 0.44564 3.38542
18 3C3N FMN 0.03172 0.40354 3.52564
19 3B8X G4M 0.02139 0.41117 3.58974
20 2WK9 PLG 0.00257 0.45484 3.59897
21 2WK9 PLP 0.002532 0.45249 3.59897
22 2FNU PMP UD1 0.01803 0.41701 4
23 2FYF PLP 0.002727 0.43523 4.27136
24 2FXD DR7 0.01166 0.41847 5.05051
25 1ELU PDA 0.002855 0.43343 5.64103
26 3FRK TQP 0.001413 0.46638 5.70175
27 1JS3 PLP 142 0.01112 0.40559 5.70175
28 5U23 TQP 0.002991 0.45026 5.75916
29 5W70 9YM 0.001129 0.45446 5.8427
30 1E5F PLP 0.0002924 0.47516 6.43564
31 1C7O PPG 0.00001463 0.47765 6.76692
32 2X5F PLP 0.00000006579 0.62579 6.97674
33 5X2Z 3LM 0.0008905 0.46861 7.28643
34 5X30 7XF 0.0002488 0.44225 7.28643
35 5X30 4LM 0.001636 0.41442 7.28643
36 1DFO PLG 0.006291 0.41914 7.43405
37 1TOI HCI 0.002857 0.47786 8.33333
38 4HVK PMP 0.00292 0.41113 8.37696
39 1FC4 AKB PLP 0.001267 0.45004 8.4788
40 5IWQ PLP 0.000001821 0.57081 8.75576
41 1LW4 PLP 0.005855 0.41468 8.93372
42 1LW4 TLP 0.007138 0.41468 8.93372
43 3PD6 PMP 0.000000112 0.61547 8.97756
44 3PDB PMP 0.0000002527 0.61007 8.97756
45 2R5C C6P 0.00000005203 0.65945 10.0233
46 2R5E QLP 0.00000007056 0.6532 10.0233
47 3BWN PMP 0.000000009476 0.67537 10.2302
48 3BWN PMP PHE 0.00000003246 0.67229 10.2302
49 1CL2 PPG 0.006602 0.41815 10.3797
50 4RKC PMP 0.0000009956 0.57078 10.5528
51 3CQ5 PMP 0.0000000009086 0.67154 11.3821
52 2P3C 3TL 0.03628 0.40251 12.1212
53 1AJS PLA 0.0000001023 0.65427 12.1359
54 1LC8 33P 0.0000004083 0.48364 13.1868
55 5K8B PDG 0.003615 0.43418 15.8809
56 1B9I PXG 0.009769 0.41509 16.7526
57 3GGU 017 0.01924 0.40644 19.1919
58 1UU1 PMP HSA 0.00000008086 0.55303 20
59 4M2K PLP 0.0000009131 0.56246 22.4138
60 1M7Y PPG 0.0000001413 0.66196 22.9885
61 3B1E P1T 0.000001808 0.57442 23.2143
62 1GEX PLP HSA 0.00000002021 0.69361 23.8764
63 3E2Y PMP 0.00000006772 0.63626 25.3659
64 5DJ3 5DK 0.00005726 0.51326 26.8617
65 2HOX P1T 0.00000001503 0.68156 33.7237
66 2ZYJ PGU 0.00000001242 0.70652 35.5164
67 2ZC0 PMP 0.00000001342 0.6182 38.3292
68 1GCK ASP PLP 0.0000000272 0.57886 41.2987
69 1XI9 PLP 0.0000000007459 0.75163 41.3793
70 2X5D PLP 0.0000000002505 0.67147 41.5049
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