Receptor
PDB id Resolution Class Description Source Keywords
2R5E 1.84 Å EC: 2.6.1.7 AEDES KYNURENINE AMINOTRANSFERASE IN COMPLEX WITH GLUTAMINE AEDES AEGYPTI ALPHA AND BETA PROTEIN PYRIDOXAL 5-PHOSPHATE AMINOTRANSFERASE TRANSFERASE
Ref.: STRUCTURAL INSIGHT INTO THE MECHANISM OF SUBSTRATE SPECIFICITY OF AEDES KYNURENINE AMINOTRANSFERASE. BIOCHEMISTRY V. 47 1622 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
QLP A:430;
B:430;
Valid;
Valid;
none;
none;
submit data
377.287 C13 H20 N3 O8 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2R5E 1.84 Å EC: 2.6.1.7 AEDES KYNURENINE AMINOTRANSFERASE IN COMPLEX WITH GLUTAMINE AEDES AEGYPTI ALPHA AND BETA PROTEIN PYRIDOXAL 5-PHOSPHATE AMINOTRANSFERASE TRANSFERASE
Ref.: STRUCTURAL INSIGHT INTO THE MECHANISM OF SUBSTRATE SPECIFICITY OF AEDES KYNURENINE AMINOTRANSFERASE. BIOCHEMISTRY V. 47 1622 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1YIY - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
2 2R5E - QLP C13 H20 N3 O8 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 4 families.
1 1YIY - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
2 2R5E - QLP C13 H20 N3 O8 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 2 families.
1 1YIY - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
2 2R5E - QLP C13 H20 N3 O8 P Cc1c(c(c(c....
3 3E2Y - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
4 3FVU - IAC C10 H9 N O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: QLP; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 QLP 1 1
2 PDG 0.865672 0.938462
3 PGU 0.865672 0.938462
4 PY5 0.808824 0.882353
5 7XF 0.785714 0.909091
6 ORX 0.777778 0.924242
7 N5F 0.777778 0.924242
8 PE1 0.767123 0.924242
9 PY6 0.763889 0.857143
10 PLS 0.753623 0.878788
11 PL4 0.746667 0.924242
12 PPD 0.742857 0.907692
13 C6P 0.742857 0.878788
14 PDA 0.676056 0.835821
15 PDD 0.676056 0.835821
16 PP3 0.676056 0.835821
17 ILP 0.666667 0.838235
18 2BO 0.657534 0.835821
19 TLP 0.657534 0.835821
20 2BK 0.657534 0.835821
21 AQ3 0.650602 0.828571
22 76U 0.628205 0.895522
23 IN5 0.611111 0.80597
24 EA5 0.6 0.925373
25 PLG 0.589041 0.878788
26 CBA 0.582278 0.880597
27 IK2 0.578947 0.84058
28 P1T 0.565789 0.84058
29 KAM 0.564706 0.867647
30 5PA 0.551282 0.867647
31 33P 0.538462 0.794118
32 PLA 0.5375 0.855072
33 PMG 0.536585 0.884058
34 HEY 0.53012 0.882353
35 PXP 0.521739 0.727273
36 PL2 0.518072 0.802817
37 PMP 0.514286 0.815385
38 PPE 0.506024 0.924242
39 PSZ 0.505882 0.743243
40 3LM 0.505882 0.780822
41 PXG 0.505747 0.797101
42 PLP ALO 0.493827 0.794118
43 PMH 0.493827 0.717949
44 RW2 0.488636 0.816901
45 GT1 0.486111 0.657143
46 DCS 0.482353 0.779221
47 7TS 0.470588 0.725
48 9YM 0.465909 0.8
49 PL8 0.450549 0.849315
50 7B9 0.44086 0.808219
51 PPG 0.434783 0.867647
52 CAN PLP 0.433333 0.855072
53 1D0 0.427083 0.791667
54 PL6 0.425287 0.776119
55 PLR 0.422535 0.641791
56 Z98 0.420455 0.823529
57 PLP 2KZ 0.418605 0.768116
58 PUS 0.413043 0.733333
59 KOU 0.411765 0.764706
60 PLP 0.405405 0.681818
61 0JO 0.404762 0.690141
62 5DK 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2R5E; Ligand: QLP; Similar sites found: 106
This union binding pocket(no: 1) in the query (biounit: 2r5e.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OKS 2T9 0.01902 0.40408 1.6317
2 3F81 STT 0.01322 0.412 1.63934
3 4E3Q PMP 0.0004192 0.48052 1.8648
4 2TPL HPP 0.0008281 0.4088 1.8648
5 1FC4 AKB PLP 0.0004447 0.45377 1.99501
6 4ZM4 PLP 0.001466 0.44431 2.0979
7 4JIE BMA 0.005524 0.43259 2.0979
8 4ZSY RW2 0.001758 0.41829 2.0979
9 4ZM4 P3B 0.005132 0.40445 2.0979
10 1FNZ A2G 0.02962 0.40234 2.53165
11 2Z9V PXM 0.0008648 0.47707 2.55102
12 4AZJ SEP PLP 0.0006442 0.43586 2.77778
13 1CL2 PPG 0.006492 0.40012 2.78481
14 4UOX PLP 0.009349 0.41098 2.7972
15 3IHB GLU 0.0248 0.40982 2.7972
16 5KGS 6SR 0.01608 0.40972 2.7972
17 4UHO PLP 0.01066 0.42131 3.0303
18 5U23 TQP 0.00637 0.41558 3.14136
19 2Q4X HMH 0.02186 0.4049 3.16742
20 1PMO PLR 0.0005382 0.42058 3.2634
21 4DZ1 DAL 0.02223 0.40917 3.4749
22 2HOX P1T 0.0000000001359 0.7351 3.51288
23 2WK9 PLG 0.0007558 0.45818 3.59897
24 2WK9 PLP 0.0007584 0.45526 3.59897
25 1B9I PXG 0.006575 0.40503 3.60825
26 5LE1 6UW 0.02103 0.40515 3.7594
27 2XZ9 PYR 0.0304 0.40016 4.01235
28 1DFO PLG 0.001993 0.42184 4.07674
29 5GVL PLG 0.004801 0.43021 4.1958
30 5GVL GI8 0.004801 0.43021 4.1958
31 4E1O PLP PVH 0.007487 0.40097 4.1958
32 3VP6 HLD 0.004019 0.41588 4.4289
33 4BA5 PXG 0.003114 0.425 4.662
34 3NV6 CAM 0.004242 0.4462 4.8951
35 1JS3 PLP 142 0.003266 0.41635 5.12821
36 2DW7 SRT 0.01904 0.40406 5.14139
37 4WXG 2BO 0.002719 0.42156 5.59441
38 4LNL PLG 0.001398 0.40943 5.70571
39 4LNL 2BO 0.002133 0.40706 5.70571
40 3ZRR PXG 0.000103 0.47627 5.72917
41 3PDB PMP 0.0000001957 0.63226 5.73566
42 3PD6 PMP 0.0000004076 0.62645 5.73566
43 3PD6 KYN 0.001657 0.46401 5.73566
44 3PDB OAA 0.01492 0.40115 5.73566
45 1LW4 TLP 0.0008127 0.43434 5.76369
46 1LW4 PLP 0.000531 0.43326 5.76369
47 2CST MAE 0.002255 0.45582 5.83942
48 5X30 7XF 0.00003228 0.49225 6.03015
49 5X2Z 3LM 0.0001065 0.48601 6.03015
50 5X30 4LM 0.0001785 0.45665 6.03015
51 1YAA MAE 0.0001062 0.41954 6.06796
52 2AY3 MPP 0.00006256 0.50756 6.09137
53 1OXO IK2 0.000001517 0.423 6.23441
54 2XBN PMP 0.001855 0.43206 6.32318
55 4RKC PMP 0.0000001128 0.5688 7.03518
56 1TOI HCI 0.00007791 0.53291 7.32323
57 4HVK PMP 0.0002121 0.42236 7.32984
58 3SK2 GRI 0.02398 0.40345 7.57576
59 1WYV PLP AOA 0.002141 0.41186 7.92541
60 2G3F IZC 0.0088 0.428 8.07601
61 1DJ9 KAM 0.0002169 0.47723 8.33333
62 3EI9 PL6 0.000000001119 0.64396 8.85781
63 2YIP YIO 0.03187 0.40086 9.42029
64 5W70 9YM 0.001133 0.43223 9.55711
65 4FL0 PLP 0.00000007056 0.6532 10.0233
66 5IWQ PLP 0.00003877 0.52368 10.3687
67 5DJ3 5DK 0.000002373 0.53807 10.3723
68 2FYF PLP 0.0003309 0.49172 11.4219
69 5W71 9YM 0.005324 0.42916 11.4219
70 5W71 PLP 0.001546 0.41806 11.4219
71 1MDZ DCS 0.009133 0.41099 11.4504
72 1MDZ PLP 0.008597 0.41099 11.4504
73 2OGA PGU 0.003547 0.4131 12.0301
74 4EAX S12 0.02182 0.41089 12.5
75 4IY7 KOU 0.0006106 0.44358 12.5945
76 4IYO 0JO 0.0006555 0.44228 12.5945
77 4IY7 0JO 0.0006565 0.44225 12.5945
78 4K2M O1G 0.002595 0.40704 13.0536
79 3BWN PMP PHE 0.00000002261 0.63414 13.2992
80 3BWN PMP 0.00000003038 0.57546 13.2992
81 1AJS PLA 0.00000000261 0.68046 13.835
82 1VJO PLP 0.003431 0.4231 13.9949
83 5K8B PDG 0.001944 0.42607 14.1439
84 3WGC PLG 0.000721 0.42712 14.3695
85 3FRK TQP 0.005918 0.41701 14.4772
86 1E5F PLP 0.00005829 0.50298 16.8317
87 1ELU PDA 0.002402 0.41499 18.8811
88 1M7Y PPG 0.0000005132 0.59554 19.1142
89 3CQ5 PMP 0.00000009743 0.52586 20.0542
90 1C7O PPG 0.0000003722 0.57952 20.3008
91 1LC8 33P 0.0000002648 0.52429 20.6044
92 2X5F PLP 0.0000001558 0.64668 20.7459
93 2ZYJ PGU 0.000000007038 0.67038 23.1738
94 1UU1 PMP HSA 0.0000003087 0.57129 25.0746
95 4JE5 PMP 0.000003554 0.58089 26.1072
96 4JE5 PLP 0.000003936 0.57874 26.1072
97 1GEX PLP HSA 0.0000001071 0.54497 28.0899
98 3B1E P1T 0.0000001105 0.56562 28.5714
99 4M2K PLP 0.0000002538 0.51695 30.0493
100 2ZC0 PMP 0.00000001909 0.65106 31.941
101 1XI9 PLP 0.0000001146 0.66367 32.634
102 4R5Z PMP 0.0000001256 0.57569 33.2425
103 4R5Z SIN 0.007445 0.41167 33.2425
104 2R2N PMP 0.0000001135 0.64344 36.4706
105 2R2N KYN 0.0000006538 0.48739 36.4706
106 2X5D PLP 0.0000004588 0.49212 39.5631
Pocket No.: 2; Query (leader) PDB : 2R5E; Ligand: QLP; 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: 2r5e.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback