Receptor
PDB id Resolution Class Description Source Keywords
2R5C 1.96 Å EC: 2.6.1.7 AEDES KYNURENINE AMINOTRANSFERASE IN COMPLEX WITH CYSTEINE AEDES AEGYPTI ALPHA AND BETA PROTEIN PYRIDOXAL-5-PHOSPHATE DEPENDENT TRANSFERASE AMINOTRANSFERASE
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
C6P B:430;
Valid;
none;
submit data
352.301 C11 H17 N2 O7 P S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2R5C 1.96 Å EC: 2.6.1.7 AEDES KYNURENINE AMINOTRANSFERASE IN COMPLEX WITH CYSTEINE AEDES AEGYPTI ALPHA AND BETA PROTEIN PYRIDOXAL-5-PHOSPHATE DEPENDENT TRANSFERASE AMINOTRANSFERASE
Ref.: STRUCTURAL INSIGHT INTO THE MECHANISM OF SUBSTRATE SPECIFICITY OF AEDES KYNURENINE AMINOTRANSFERASE. BIOCHEMISTRY V. 47 1622 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2R5C - C6P C11 H17 N2 O7 P S Cc1c(c(c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2R5C - C6P C11 H17 N2 O7 P S Cc1c(c(c(c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2R5C - C6P C11 H17 N2 O7 P S Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: C6P; Similar ligands found: 75
No: Ligand ECFP6 Tc MDL keys Tc
1 C6P 1 1
2 7XF 0.80597 0.967213
3 PLS 0.8 0.966667
4 PPD 0.787879 0.966667
5 PY5 0.776119 0.90625
6 PGU 0.753623 0.935484
7 PDG 0.753623 0.935484
8 QLP 0.742857 0.878788
9 PY6 0.732394 0.878788
10 N5F 0.722222 0.920635
11 ORX 0.722222 0.920635
12 PP3 0.716418 0.918033
13 PDA 0.716418 0.918033
14 PDD 0.716418 0.918033
15 PE1 0.712329 0.920635
16 TLP 0.695652 0.918033
17 2BO 0.695652 0.918033
18 2BK 0.695652 0.918033
19 PL4 0.693333 0.920635
20 ILP 0.680556 0.888889
21 IN5 0.671642 0.885246
22 AQ3 0.641975 0.90625
23 PLG 0.623188 0.934426
24 76U 0.618421 0.890625
25 P1T 0.597222 0.920635
26 CBA 0.592105 0.875
27 IK2 0.589041 0.890625
28 5PA 0.581081 0.920635
29 KAM 0.573171 0.861538
30 EA5 0.56962 0.892308
31 33P 0.567568 0.84127
32 PLA 0.565789 0.90625
33 PMG 0.544304 0.878788
34 HEY 0.5375 0.876923
35 PSZ 0.530864 0.835821
36 3LM 0.530864 0.850746
37 PXP 0.530303 0.8
38 PXG 0.53012 0.873016
39 PMP 0.522388 0.866667
40 PMH 0.519481 0.706667
41 PLP ALO 0.519481 0.870968
42 GT1 0.514706 0.71875
43 RW2 0.511905 0.863636
44 DCS 0.506173 0.77027
45 PL2 0.506173 0.794118
46 7TS 0.493827 0.714286
47 9YM 0.470588 0.846154
48 PL8 0.454545 0.791667
49 7B9 0.444444 0.826087
50 0JO 0.443038 0.753846
51 PLP 2KZ 0.439024 0.84127
52 KOU 0.432099 0.83871
53 PLR 0.426471 0.704918
54 PPE 0.423529 0.920635
55 PZP 0.422535 0.754098
56 PPG 0.422222 0.861538
57 PLP CYS 0.421687 0.883333
58 CAN PLP 0.420455 0.848485
59 P0P 0.416667 0.75
60 1D0 0.414894 0.863636
61 PL6 0.411765 0.793651
62 PLP 0.408451 0.75
63 4LM 0.407407 0.738462
64 Z98 0.406977 0.84375
65 GAB PLP 0.406593 0.828125
66 GBC PLP 0.406593 0.828125
67 EPC 0.405063 0.741935
68 AN7 0.405063 0.754098
69 LCS 0.402299 0.710526
70 5DK 0.402174 0.818182
71 FOO 0.4 0.790323
72 PL5 0.4 0.8125
73 GLY PLP 0.4 0.790323
74 2B6 0.4 0.697368
75 PUS 0.4 0.722222
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2R5C; Ligand: C6P; Similar sites found: 98
This union binding pocket(no: 1) in the query (biounit: 2r5c.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4Y9T PA1 0.02061 0.4078 1.44509
2 4OKS 2T9 0.01457 0.40989 1.6317
3 4E3Q PMP 0.0003183 0.48632 1.8648
4 2TPL HPP 0.0008146 0.40916 1.8648
5 1FC4 AKB PLP 0.0003476 0.45839 1.99501
6 4ZM4 PLP 0.001084 0.45037 2.0979
7 4JIE BMA 0.003348 0.44424 2.0979
8 4ZSY RW2 0.001554 0.42052 2.0979
9 4ZM4 P3B 0.006439 0.40027 2.0979
10 2Q1A 2KT 0.02716 0.40496 2.38908
11 2Z9V PXM 0.0009776 0.47435 2.55102
12 4AZJ SEP PLP 0.0007191 0.43376 2.77778
13 4UOX PLP 0.008838 0.41214 2.7972
14 4UHO PLP 0.01036 0.42194 3.0303
15 5U23 TQP 0.007888 0.41144 3.14136
16 2Q4X HMH 0.01597 0.41354 3.16742
17 1PMO PLR 0.0006771 0.46496 3.2634
18 4DZ1 DAL 0.02726 0.40436 3.4749
19 2HOX P1T 0.0000000001198 0.73746 3.51288
20 1B9I PXG 0.007165 0.40342 3.60825
21 5LE1 6UW 0.02037 0.40553 3.7594
22 2XZ9 PYR 0.02398 0.40532 4.01235
23 1DFO PLG 0.001859 0.42313 4.07674
24 5GVL GI8 0.003913 0.43428 4.1958
25 5GVL PLG 0.003913 0.43428 4.1958
26 3VP6 HLD 0.005174 0.41112 4.4289
27 2VPY PCI 0.01977 0.40751 4.4289
28 4BA5 PXG 0.002239 0.43147 4.662
29 3NV6 CAM 0.00604 0.43112 4.8951
30 5E70 RCD 0.03061 0.40257 4.8951
31 1JS3 PLP 142 0.00415 0.41185 5.12821
32 2P9H IPT 0.01787 0.40139 5.20446
33 4WXG 2BO 0.002782 0.4009 5.59441
34 4LNL PLG 0.0017 0.40713 5.70571
35 4LNL 2BO 0.001961 0.40608 5.70571
36 3ZRR PXG 0.0001248 0.47274 5.72917
37 3PDB PMP 0.0000001735 0.63474 5.73566
38 3PD6 PMP 0.0000003843 0.62768 5.73566
39 3PD6 KYN 0.002024 0.45833 5.73566
40 3PDB OAA 0.01363 0.4036 5.73566
41 1LW4 TLP 0.0008227 0.43534 5.76369
42 1LW4 PLP 0.0004531 0.43497 5.76369
43 2CST MAE 0.001915 0.45945 5.83942
44 5X30 7XF 0.00004009 0.4989 6.03015
45 5X2Z 3LM 0.0001111 0.48521 6.03015
46 5X30 4LM 0.0002356 0.47052 6.03015
47 1YAA MAE 0.0001375 0.52008 6.06796
48 2AY3 MPP 0.00007283 0.50451 6.09137
49 4ADC PLP 0.01285 0.40441 6.15764
50 1OXO IK2 0.000001453 0.4234 6.23441
51 2XBN PMP 0.001409 0.43725 6.32318
52 4RKC PMP 0.0000001141 0.634 7.03518
53 4HVK PMP 0.0002096 0.423 7.32984
54 1WYV PLP AOA 0.002471 0.40944 7.92541
55 2G3F IZC 0.02257 0.40454 8.07601
56 1DJ9 KAM 0.0001501 0.48444 8.33333
57 3EI9 PL6 0.000000001191 0.6427 8.85781
58 5W70 9YM 0.001121 0.43241 9.55711
59 4FL0 PLP 0.00000005203 0.65945 10.0233
60 5DJ3 5DK 0.000002451 0.55131 10.3723
61 5IWQ PLP 0.00003208 0.52757 10.4895
62 2FYF PLP 0.0004235 0.4864 11.4219
63 5W71 9YM 0.006275 0.42588 11.4219
64 5W71 PLP 0.001969 0.41383 11.4219
65 2OGA PGU 0.00505 0.40656 12.0301
66 4EAX S12 0.02474 0.40063 12.5
67 4IY7 0JO 0.0007912 0.43882 12.5945
68 4IYO 0JO 0.0007933 0.43877 12.5945
69 4IY7 KOU 0.000804 0.43853 12.5945
70 4K2M O1G 0.002913 0.40513 13.0536
71 3BWN PMP 0.00000002886 0.67155 13.2992
72 3BWN PMP PHE 0.00000001955 0.62017 13.2992
73 1AJS PLA 0.000000003376 0.67565 13.835
74 1VJO PLP 0.003655 0.42186 13.9949
75 5K8B PDG 0.001814 0.41254 14.1439
76 3WGC PLG 0.0006641 0.4292 14.3695
77 3FQ8 PMP 0.008119 0.40108 14.9883
78 1E5F PLP 0.00007827 0.4972 16.8317
79 1ELU PDA 0.003252 0.41643 18.8811
80 1M7Y PPG 0.0000004652 0.59743 19.1142
81 3CQ5 PMP 0.0000001008 0.67777 20.0542
82 1C7O PPG 0.0000003188 0.58237 20.3008
83 1LC8 33P 0.0000001998 0.52851 20.6044
84 2X5F PLP 0.0000001339 0.64986 20.7459
85 2ZYJ PGU 0.000000006893 0.67078 23.1738
86 1UU1 PMP HSA 0.0000003203 0.57071 25.0746
87 4JE5 PMP 0.00000191 0.59395 26.1072
88 4JE5 PLP 0.000002265 0.59036 26.1072
89 1GEX PLP HSA 0.00000008474 0.54834 28.0899
90 3B1E P1T 0.0000001542 0.62796 28.5714
91 4M2K PLP 0.0000002147 0.51895 30.0493
92 2ZC0 PMP 0.00000001467 0.6561 31.941
93 1XI9 PLP 0.00000005116 0.68108 32.634
94 4R5Z PMP 0.0000001166 0.57688 33.2425
95 4R5Z SIN 0.005488 0.4178 33.2425
96 2R2N PMP 0.00000007516 0.6519 36.4706
97 2R2N KYN 0.0000005193 0.48987 36.4706
98 2X5D PLP 0.0000004163 0.49342 39.5631
Feedback