Receptor
PDB id Resolution Class Description Source Keywords
2ZYJ 1.67 Å EC: 2.6.1.39 CRYSTAL STRUCTURE OF LYSN, ALPHA-AMINOADIPATE AMINOTRANSFERA (COMPLEXED WITH N-(5'-PHOSPHOPYRIDOXYL)-L-GLUTAMATE), FROM T HERMOPHILUS HB27 THERMUS THERMOPHILUS ALPHA-AMINOADIPATE AMINOTRANSFERASE THERMUS THERMOPHILUS AMINOTRANSFERASE TRANSFERASE
Ref.: DUAL ROLES OF A CONSERVED PAIR, ARG23 AND SER20, IN RECOGNITION OF MULTIPLE SUBSTRATES IN ALPHA-AMINOAD AMINOTRANSFERASE FROM THERMUS THERMOPHILUS. BIOCHEM.BIOPHYS.RES.COMMUN. V. 388 21 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PGU A:500;
B:500;
Valid;
Valid;
none;
none;
submit data
378.272 C13 H19 N2 O9 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ZYJ 1.67 Å EC: 2.6.1.39 CRYSTAL STRUCTURE OF LYSN, ALPHA-AMINOADIPATE AMINOTRANSFERA (COMPLEXED WITH N-(5'-PHOSPHOPYRIDOXYL)-L-GLUTAMATE), FROM T HERMOPHILUS HB27 THERMUS THERMOPHILUS ALPHA-AMINOADIPATE AMINOTRANSFERASE THERMUS THERMOPHILUS AMINOTRANSFERASE TRANSFERASE
Ref.: DUAL ROLES OF A CONSERVED PAIR, ARG23 AND SER20, IN RECOGNITION OF MULTIPLE SUBSTRATES IN ALPHA-AMINOAD AMINOTRANSFERASE FROM THERMUS THERMOPHILUS. BIOCHEM.BIOPHYS.RES.COMMUN. V. 388 21 2009
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3CBF - N5F C14 H21 N2 O9 P Cc1c(c(c(c....
2 2ZP7 - LEU C6 H13 N O2 CC(C)C[C@@....
3 2ZYJ - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
4 2Z1Y - LEU PLP n/a n/a
70% 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 3CBF - N5F C14 H21 N2 O9 P Cc1c(c(c(c....
2 2ZP7 - LEU C6 H13 N O2 CC(C)C[C@@....
3 2ZYJ - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
4 2Z1Y - LEU PLP n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3CBF - N5F C14 H21 N2 O9 P Cc1c(c(c(c....
2 2ZYJ - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PGU; Similar ligands found: 61
No: Ligand ECFP6 Tc MDL keys Tc
1 PGU 1 1
2 PDG 1 1
3 QLP 0.865672 0.938462
4 N5F 0.84058 0.983871
5 PY5 0.820895 0.9375
6 7XF 0.797101 0.967742
7 PPD 0.779412 0.967213
8 PY6 0.774648 0.909091
9 PLS 0.764706 0.935484
10 ORX 0.763889 0.952381
11 C6P 0.753623 0.935484
12 PE1 0.753425 0.952381
13 PL4 0.733333 0.952381
14 76U 0.702703 0.952381
15 PDD 0.685714 0.888889
16 PP3 0.685714 0.888889
17 PDA 0.685714 0.888889
18 2BK 0.666667 0.888889
19 TLP 0.666667 0.888889
20 2BO 0.666667 0.888889
21 AQ3 0.658537 0.878788
22 ILP 0.653333 0.890625
23 EA5 0.649351 0.953125
24 IN5 0.619718 0.857143
25 PLG 0.619718 0.935484
26 KAM 0.609756 0.921875
27 IK2 0.608108 0.892308
28 PPE 0.589744 0.983871
29 CBA 0.589744 0.848485
30 PLA 0.584416 0.907692
31 PMG 0.582278 0.938462
32 P1T 0.573333 0.892308
33 5PA 0.558442 0.921875
34 33P 0.545455 0.84375
35 PSZ 0.53012 0.785714
36 PXP 0.529412 0.774194
37 HEY 0.518072 0.9375
38 3LM 0.511905 0.826087
39 PLP ALO 0.5 0.84375
40 PMP 0.5 0.83871
41 PMH 0.5 0.688312
42 PXG 0.494253 0.846154
43 RW2 0.494253 0.865672
44 7TS 0.493976 0.696203
45 GT1 0.492958 0.69697
46 PL2 0.488095 0.823529
47 DCS 0.488095 0.75
48 PL6 0.481928 0.825397
49 9YM 0.454545 0.820895
50 PL8 0.43956 0.819444
51 CAN PLP 0.438202 0.907692
52 1D0 0.431579 0.838235
53 7B9 0.430108 0.855072
54 PLR 0.428571 0.68254
55 PPG 0.423913 0.892308
56 PLP 2KZ 0.423529 0.815385
57 KOU 0.416667 0.8125
58 0JO 0.409639 0.731343
59 Z98 0.409091 0.846154
60 PUS 0.402174 0.702703
61 P0P 0.4 0.725806
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ZYJ; Ligand: PGU; 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: 2zyj.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2ZYJ; Ligand: PGU; Similar sites found: 88
This union binding pocket(no: 2) in the query (biounit: 2zyj.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1CL2 PPG 0.007558 0.40694 1.77215
2 1JS3 PLP 142 0.00427 0.42128 2.01511
3 4E3Q PMP 0.007888 0.42831 2.267
4 4ZAH T5K 0.002785 0.40293 2.267
5 2Z9V PXM 0.004886 0.44854 2.29592
6 2B1Q TRE 0.0187 0.41783 2.45902
7 1FC4 AKB PLP 0.002056 0.43545 2.51889
8 2CUN 3PG 0.0376 0.40982 2.51889
9 4IY7 KOU 0.001527 0.43733 2.77078
10 4IY7 0JO 0.001849 0.4337 2.77078
11 4IYO 0JO 0.001882 0.43336 2.77078
12 2WDA L42 0.04535 0.40082 2.77078
13 2GMM MAN MAN 0.01744 0.42242 2.77778
14 1Q8Q MAN MMA 0.02869 0.4094 2.77778
15 1Q8S MAN MMA 0.0294 0.40892 2.77778
16 1DJ9 KAM 0.0002816 0.48373 3.125
17 1F6D UDP 0.01594 0.41299 3.7234
18 3LGS ADE 0.02689 0.41125 3.74532
19 4TO8 FLC 0.02803 0.40468 4.10959
20 1E5F PLP 0.001458 0.4505 4.28212
21 3QRC SCR 0.005252 0.41803 4.4586
22 4K2M O1G 0.006236 0.40437 4.53401
23 5CDH TLA 0.02605 0.40259 4.7619
24 1Q8A HCS 0.02104 0.41493 5.28967
25 4ZM4 PLP 0.01389 0.40836 5.28967
26 3ZRR PXG 0.002137 0.43095 5.72917
27 2TPL HPP 0.001637 0.41904 5.79345
28 3SLS 77D 0.007284 0.42175 5.92105
29 2JKY 5GP 0.01168 0.41196 6.10329
30 5X30 7XF 0.0006535 0.45765 6.29723
31 5X30 4LM 0.002266 0.43748 6.29723
32 5X2Z 3LM 0.002765 0.40465 6.29723
33 3BF1 PAU 0.02162 0.40263 6.82731
34 3BWN PMP 0.000000008386 0.71482 7.41688
35 3BWN PMP PHE 0.000000005192 0.66774 7.41688
36 4IAW LIZ 0.01188 0.41939 7.44681
37 2FYF PLP 0.0009975 0.47875 7.55667
38 3WGC PLG 0.001615 0.44843 7.91789
39 1ELU CSS 0.002278 0.42617 8.46154
40 1OXO IK2 0.000006563 0.42715 8.81612
41 3NOJ PYR 0.03166 0.41505 8.82353
42 1TOI HCI 0.00003905 0.51977 8.83838
43 4AZJ SEP PLP 0.002821 0.4222 8.88889
44 1WYV PLP AOA 0.009522 0.40903 9.06801
45 2HOX P1T 0.0000000005274 0.72923 9.36768
46 4XDY HIO 0.02267 0.4093 9.76331
47 1N5S ADL 0.01125 0.40913 9.82143
48 1AJS PLA 0.000000004096 0.61368 10.3275
49 5W70 9YM 0.0007832 0.40549 10.5793
50 2CST MAE 0.00001307 0.58343 10.8312
51 2AY3 MPP 0.00000415 0.5761 10.8312
52 3PDB PMP 0.00000007419 0.66875 11.0831
53 3PD6 PMP 0.0000002905 0.64933 11.0831
54 3PD6 KYN 0.00005874 0.55309 11.0831
55 3PDB OAA 0.01639 0.41013 11.0831
56 1YAA MAE 0.0000002743 0.67883 11.5869
57 5EW0 3C7 0.0113 0.42938 13.6752
58 2GKL PD2 0.003281 0.44267 14.5374
59 1LC8 33P 0.0000008212 0.54474 14.8352
60 5DJ3 5DK 0.000008814 0.46744 15.4255
61 4RKC PMP 0.0000001112 0.50935 16.3728
62 1C7O PPG 0.0000001302 0.61505 16.6247
63 4RL0 3S0 0.02141 0.40284 16.9421
64 3CQ5 PMP 0.0000000003723 0.82167 18.6398
65 1UU1 PMP HSA 0.000000003037 0.67771 22.6866
66 2R5C C6P 0.000000006893 0.67078 23.1738
67 2R5E QLP 0.000000007038 0.67038 23.1738
68 4M2K PLP 0.00000003693 0.70511 25.1889
69 2X5F PLP 0.000000005584 0.73485 25.6927
70 1M7Y PPG 0.0000004327 0.53056 26.7003
71 4EXO PYR 0.03507 0.40268 27.3973
72 3E2Y PMP 0.0000002908 0.48442 27.4559
73 1M2Z BOG 0.04163 0.41009 28.5714
74 3B1E P1T 0.0000003594 0.62662 28.8265
75 4R5Z PMP 0.000000009739 0.64822 31.0627
76 4R5Z SIN 0.0004334 0.4801 31.0627
77 3EI9 PL6 0.00000000137 0.67581 31.4815
78 5IWQ PLP 0.0000006703 0.62224 31.738
79 1GEX PLP HSA 0.0000006803 0.55332 32.8652
80 1XI9 PLP 0.00000001486 0.72531 35.0126
81 4FL0 PLP 0.00000001242 0.70652 35.5164
82 1U08 PLP 0.0000006211 0.63288 35.7513
83 2X5D PLP 0.00000000009997 0.51802 37.7834
84 1GCK ASP PLP 0.000000006815 0.671 38.0353
85 1V2F HCI 0.00003469 0.55326 41.5617
86 1GDE GLU PLP 0.000000000134 0.75575 45.5919
87 4JE5 PMP 0.0000000006057 0.78292 47.8589
88 4JE5 PLP 0.0000000007275 0.77895 47.8589
Feedback