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;
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352.301 C11 H17 N2 O7 P S Cc1c(...
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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 5 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 5 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 3 families.
1 2R5C - C6P C11 H17 N2 O7 P S Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: C6P; Similar ligands found: 82
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 PDG 0.753623 0.935484
7 PGU 0.753623 0.935484
8 LPI 0.742857 0.893939
9 QLP 0.742857 0.878788
10 PY6 0.732394 0.878788
11 N5F 0.722222 0.920635
12 ORX 0.722222 0.920635
13 PDD 0.716418 0.918033
14 PDA 0.716418 0.918033
15 PP3 0.716418 0.918033
16 PE1 0.712329 0.920635
17 2BO 0.695652 0.918033
18 2BK 0.695652 0.918033
19 TLP 0.695652 0.918033
20 PL4 0.693333 0.920635
21 0PR 0.693333 0.95082
22 ILP 0.680556 0.888889
23 IN5 0.671642 0.885246
24 AQ3 0.641975 0.90625
25 PLG 0.623188 0.934426
26 76U 0.618421 0.890625
27 P1T 0.597222 0.920635
28 CBA 0.592105 0.875
29 IK2 0.589041 0.890625
30 5PA 0.581081 0.920635
31 KAM 0.573171 0.861538
32 EA5 0.56962 0.892308
33 33P 0.567568 0.84127
34 PLA 0.565789 0.90625
35 PMG 0.544304 0.878788
36 HEY 0.5375 0.876923
37 PSZ 0.530864 0.835821
38 3LM 0.530864 0.850746
39 PXP 0.530303 0.8
40 PXG 0.53012 0.873016
41 CKT 0.526316 0.918033
42 PMP 0.522388 0.866667
43 PMH 0.519481 0.706667
44 GT1 0.514706 0.71875
45 RW2 0.511905 0.863636
46 PL2 0.506173 0.794118
47 DCS 0.506173 0.77027
48 DN9 0.494253 0.828571
49 7TS 0.493827 0.714286
50 9YM 0.470588 0.846154
51 PL8 0.454545 0.791667
52 7B9 0.444444 0.826087
53 0JO 0.443038 0.753846
54 PLP 2KZ 0.439024 0.84127
55 PLP CYS 0.439024 0.934426
56 F0G 0.4375 0.774194
57 KOU 0.432099 0.83871
58 PLR 0.426471 0.704918
59 PPE 0.423529 0.920635
60 PZP 0.422535 0.754098
61 PPG 0.422222 0.861538
62 RMT 0.417582 0.80303
63 P0P 0.416667 0.75
64 OJQ 0.416667 0.688312
65 CAN PLP 0.41573 0.835821
66 1D0 0.414894 0.863636
67 PL6 0.411765 0.793651
68 EVM 0.409639 0.825397
69 PLP 0.408451 0.75
70 4LM 0.407407 0.738462
71 Z98 0.406977 0.84375
72 FEJ 0.406977 0.765625
73 GAB PLP 0.406593 0.828125
74 EPC 0.405063 0.741935
75 AN7 0.405063 0.754098
76 LCS 0.402299 0.710526
77 5DK 0.402174 0.818182
78 EQJ 0.402174 0.818182
79 PL5 0.4 0.8125
80 2B6 0.4 0.697368
81 FOO 0.4 0.790323
82 PUS 0.4 0.722222
Similar Ligands (3D)
Ligand no: 1; Ligand: C6P; Similar ligands found: 20
No: Ligand Similarity coefficient
1 SER PLP 0.9590
2 PLP SER 0.9579
3 MET PLP 0.9523
4 PLI 0.9499
5 PLP MET 0.9498
6 3QP 0.9340
7 PM9 0.9338
8 KET 0.9330
9 PLP GLY 0.9305
10 GLY PLP 0.9264
11 PLP 2ML 0.9261
12 PLP ALO 0.9254
13 PLP AOA 0.9181
14 L7N 0.9086
15 PLP 0A0 0.9041
16 MPM 0.9002
17 PLP 2TL 0.8944
18 HCP 0.8903
19 ASP PLP 0.8900
20 LEU PLP 0.8754
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2R5C; Ligand: C6P; Similar sites found with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 2r5c.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2HOX P1T 3.51288
2 2HOX P1T 3.51288
3 2HOX P1T 3.51288
4 2HOX P1T 3.51288
5 2HOX P1T 3.51288
6 2HOX P1T 3.51288
7 6L1O PMP 41.8546
8 6F77 PLP 42.25
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