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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;
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377.287 C13 H20 N3 O8 P Cc1c(...
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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 (5)
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 5VEQ - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
5 3FVU - IAC C10 H9 N O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: QLP; Similar ligands found: 65
No: Ligand ECFP6 Tc MDL keys Tc
1 QLP 1 1
2 PGU 0.865672 0.938462
3 PDG 0.865672 0.938462
4 PY5 0.808824 0.882353
5 7XF 0.785714 0.909091
6 N5F 0.777778 0.924242
7 ORX 0.777778 0.924242
8 LPI 0.774648 0.84507
9 PE1 0.767123 0.924242
10 PY6 0.763889 0.857143
11 PLS 0.753623 0.878788
12 PL4 0.746667 0.924242
13 C6P 0.742857 0.878788
14 PPD 0.742857 0.907692
15 PDA 0.676056 0.835821
16 PP3 0.676056 0.835821
17 PDD 0.676056 0.835821
18 ILP 0.666667 0.838235
19 2BO 0.657534 0.835821
20 TLP 0.657534 0.835821
21 2BK 0.657534 0.835821
22 AQ3 0.650602 0.828571
23 76U 0.628205 0.895522
24 IN5 0.611111 0.80597
25 EA5 0.6 0.925373
26 PLG 0.589041 0.878788
27 CBA 0.582278 0.880597
28 IK2 0.578947 0.84058
29 P1T 0.565789 0.84058
30 KAM 0.564706 0.867647
31 5PA 0.551282 0.867647
32 33P 0.538462 0.794118
33 PLA 0.5375 0.855072
34 PMG 0.536585 0.884058
35 HEY 0.53012 0.882353
36 PXP 0.521739 0.727273
37 PL2 0.518072 0.802817
38 PMP 0.514286 0.815385
39 PPE 0.506024 0.924242
40 PSZ 0.505882 0.743243
41 3LM 0.505882 0.780822
42 PXG 0.505747 0.797101
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 0.428571 0.869565
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 F0G 0.416667 0.705882
59 PUS 0.413043 0.733333
60 KOU 0.411765 0.764706
61 PLP 0.405405 0.681818
62 0JO 0.404762 0.690141
63 EQJ 0.4 0.8
64 RMT 0.4 0.736111
65 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 with APoc: 141
This union binding pocket(no: 1) in the query (biounit: 2r5e.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1O69 X04 1.01523
2 6CD1 PLS 1.1655
3 6CD1 PLG 1.1655
4 4Y9T PA1 1.44509
5 4OKS 2T9 1.6317
6 3F81 STT 1.63934
7 6CZY PMP 1.65746
8 6ECG PM9 1.8648
9 2TPL HPP 1.8648
10 4E3Q PMP 1.8648
11 1FC4 AKB PLP 1.99501
12 4JIE BMA 2.0979
13 4ZSY RW2 2.0979
14 4ZM4 PLP 2.0979
15 4ZM4 P3B 2.0979
16 3A8U PLP 2.331
17 3IVM ZPR 2.331
18 2Z9V PXM 2.55102
19 5TXR PLP 2.5641
20 4AZJ SEP PLP 2.77778
21 1CL2 PPG 2.78481
22 4UOX PLP 2.7972
23 5KGS 6SR 2.7972
24 2PO3 T4K 2.83019
25 2WPB ZZI 2.96053
26 5W19 9TD 3.0303
27 4UHO PLP 3.0303
28 5U23 TQP 3.14136
29 2Q4X HMH 3.16742
30 1PMO PLR 3.2634
31 4DZ1 DAL 3.4749
32 2HOX P1T 3.51288
33 2WK9 PLG 3.59897
34 2WK9 PLP 3.59897
35 1B9I PXG 3.60825
36 5LE1 6UW 3.7594
37 2W92 NGT 3.9627
38 1XF1 CIT 3.9627
39 2XZ9 PYR 4.01235
40 1DFO PLG 4.07674
41 6FYQ PLP 4.1958
42 5GVL GI8 4.1958
43 5GVL PLG 4.1958
44 4E1O PLP PVH 4.1958
45 3VP6 HLD 4.4289
46 4BA5 PXG 4.662
47 3NV6 CAM 4.8951
48 4DXJ 0M9 5.12821
49 1JS3 PLP 142 5.12821
50 2DW7 SRT 5.14139
51 4WXG 2BO 5.59441
52 4LNL PLG 5.70571
53 4LNL 2BK 5.70571
54 4LNL 2BO 5.70571
55 3ZRR PXG 5.72917
56 3PDB PMP 5.73566
57 3PD6 PMP 5.73566
58 3PD6 KYN 5.73566
59 3PDB OAA 5.73566
60 1LW4 TLP 5.76369
61 1LW4 PLP 5.76369
62 2CST MAE 5.83942
63 3B8X G4M 5.89744
64 5X30 7XF 6.03015
65 5X30 4LM 6.03015
66 5X2Z 3LM 6.03015
67 1YAA MAE 6.06796
68 2AY3 MPP 6.09137
69 4ADC PLP 6.15764
70 1OXO IK2 6.23441
71 5YKT PMP 6.29371
72 2XBN PMP 6.32318
73 6EWR PMP 6.79157
74 4RKC PMP 7.03518
75 1TOI HCI 7.32323
76 4HVK PMP 7.32984
77 3SK2 GRI 7.57576
78 1WYV PLP AOA 7.92541
79 2G3F IZC 8.07601
80 1DJ9 KAM 8.33333
81 3EI9 PL6 8.85781
82 2YIP YIO 9.42029
83 5W70 9YM 9.55711
84 4FL0 PLP 10.0233
85 5NXX 3Q7 10.0746
86 4ZAH T5K 10.101
87 3NUB UD0 10.3064
88 5IWQ PLP 10.3687
89 6C92 EQJ 10.3723
90 6C8T EQJ 10.3723
91 6C9B EGV 10.3723
92 6C92 EGV 10.3723
93 4POJ 2VP 10.3896
94 3DR4 G4M 10.7417
95 5W71 9YM 11.4219
96 5W71 PLP 11.4219
97 2FYF PLP 11.4219
98 1MDZ DCS 11.4504
99 1MDZ PLP 11.4504
100 6FMC DUE 12.0253
101 2OGA PGU 12.0301
102 5M3Z PY6 12.0603
103 5M3Z NLE 12.0603
104 5M3Z PLP 12.0603
105 4EAX S12 12.5
106 4IY7 KOU 12.5945
107 4IYO 0JO 12.5945
108 4IY7 0JO 12.5945
109 2FNU PMP UD1 12.8
110 4K2M O1G 13.0536
111 3BWN PMP PHE 13.2992
112 3BWN PMP 13.2992
113 1AJS PLA 13.835
114 1VJO PLP 13.9949
115 5K8B PDG 14.1439
116 3WGC PLG 14.3695
117 3FRK TQP 14.4772
118 5T4J PLP ABU 14.5205
119 6DND PLP 14.5985
120 6C3C EJ1 15.7385
121 1E5F PLP 16.8317
122 1ELU PDA 18.8811
123 1M7Y PPG 19.1142
124 3CQ5 PMP 20.0542
125 1C7O PPG 20.3008
126 1LC8 33P 20.6044
127 2X5F PLP 20.7459
128 2ZYJ PGU 23.1738
129 1UU1 PMP HSA 25.0746
130 4JE5 PMP 26.1072
131 4JE5 PLP 26.1072
132 1GEX PLP HSA 28.0899
133 4M2K PLP 30.0493
134 2ZC0 PMP 31.941
135 1XI9 PLP 32.634
136 4R5Z PMP 33.2425
137 4R5Z SIN 33.2425
138 2R2N KYN 36.4706
139 2R2N PMP 36.4706
140 3BS8 PMP 36.8298
141 2X5D PLP 39.5631
Pocket No.: 2; Query (leader) PDB : 2R5E; Ligand: QLP; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 2r5e.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3NW7 LGV 1.9544
2 2F2G HMH 3.16742
3 2VPY PCI 4.1958
4 4RJD TFP 4.54545
5 1BCJ NGA 5.84416
6 4IMO PWZ 6.81818
7 4C2W ANP 32.6923
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