Receptor
PDB id Resolution Class Description Source Keywords
5JSQ 1.5 Å EC: 2.4.2.8 TRYPANOSOME BRUCEI HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANFE COMPLEX WITH A 9-[7-(PHOSPHONOHEPTYL]GUANINE TRYPANOSOMA BRUCEI BRUCEI INHIBITOR COMPLEX DIMER ENZYME TRANSFERASE
Ref.: CRYSTAL STRUCTURES AND INHIBITION OF TRYPANOSOMA BR HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE. SCI REP V. 6 35894 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:302;
B:302;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
SO4 A:306;
B:305;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
GOL A:304;
B:303;
A:303;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG B:304;
A:305;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
6MS A:301;
B:301;
Valid;
Valid;
Atoms found MORE than expected: % Diff = 2;
Atoms found MORE than expected: % Diff = 2;
Ki = 21.3 uM
315.265 C11 H18 N5 O4 P c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JSQ 1.5 Å EC: 2.4.2.8 TRYPANOSOME BRUCEI HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANFE COMPLEX WITH A 9-[7-(PHOSPHONOHEPTYL]GUANINE TRYPANOSOMA BRUCEI BRUCEI INHIBITOR COMPLEX DIMER ENZYME TRANSFERASE
Ref.: CRYSTAL STRUCTURES AND INHIBITION OF TRYPANOSOMA BR HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE. SCI REP V. 6 35894 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 5KAM Ki = 77.3 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
2 5JSQ Ki = 21.3 uM 6MS C11 H18 N5 O4 P c1nc2c(n1C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 5KAM Ki = 77.3 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
2 5JSQ Ki = 21.3 uM 6MS C11 H18 N5 O4 P c1nc2c(n1C....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1PZM - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
2 5KAM Ki = 77.3 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
3 5JSQ Ki = 21.3 uM 6MS C11 H18 N5 O4 P c1nc2c(n1C....
4 4RHY Ki = 1.13 uM 3QG C15 H29 N6 O10 P3 c1nc2c(n1C....
5 4RHX Ki = 1.6 uM 3QF C15 H27 N7 O8 P2 c1nc2c(n1C....
6 1HGX - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
7 1I0L - PRP C5 H13 O14 P3 C([C@@H]1[....
8 1TC2 - PRP C5 H13 O14 P3 C([C@@H]1[....
9 1I0I - PRP C5 H13 O14 P3 C([C@@H]1[....
10 1P19 Kd = 76.8 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
11 1P18 - PRP C5 H13 O14 P3 C([C@@H]1[....
12 1TC1 ic50 > 2 mM FMB C10 H12 N4 O5 C1=Nc2c(n[....
13 1I14 - PRP C5 H13 O14 P3 C([C@@H]1[....
14 1I13 - PRP C5 H13 O14 P3 C([C@@H]1[....
15 3ACD - IMP C10 H13 N4 O8 P c1nc2c(n1[....
16 3ACC - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
17 1YFZ Ki = 45 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6MS; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 6MS 1 1
2 HA1 0.666667 0.917808
3 PE2 0.550725 0.786667
4 3QF 0.54321 0.971831
5 3L4 0.505882 0.884615
6 AC2 0.5 0.766234
7 9YP 0.47619 0.883117
8 GA2 0.472973 0.734177
9 TXC 0.402299 0.725
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5JSQ; Ligand: 6MS; Similar sites found: 64
This union binding pocket(no: 1) in the query (biounit: 5jsq.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1I1N SAH 0.01252 0.41563 None
2 1XCL SAH 0.001417 0.46768 1.38889
3 2HNK SAH 0.009866 0.41162 1.38889
4 1P1C SAH 0.01164 0.41143 2.01005
5 3HVJ 705 0.009362 0.43247 3.24074
6 3W2E FAD 0.04374 0.40102 3.24074
7 3W2E NAD 0.04374 0.40102 3.24074
8 4OYA 1VE 0.007844 0.45454 3.7037
9 3RI1 3RH 0.007085 0.42777 3.7037
10 1RM6 FAD 0.01894 0.4198 3.7037
11 5KVA SAM 0.00905 0.41509 4.16667
12 1JG3 ADN 0.005379 0.43501 4.62963
13 4D9C PMP 0.0197 0.40183 4.62963
14 2AG5 NAD 0.027 0.40161 4.62963
15 1L1Q 9DA 0.0207 0.42044 4.83871
16 3W8X FAD 0.001782 0.47624 5.09259
17 1ZN7 PRP 0.00001986 0.53487 5.55556
18 1ZN7 ADE 0.000007032 0.53324 5.55556
19 1ZN7 HSX 0.000007032 0.53324 5.55556
20 1P4A PCP 0.001164 0.41665 5.55556
21 4AVB ACO 0.02115 0.40033 5.55556
22 3ZSN MIV 0.02058 0.40748 5.7554
23 1UPF URF 0.00001221 0.55227 6.01852
24 1J0D 5PA 0.005933 0.43012 6.01852
25 4FL3 ANP 0.01443 0.40372 6.01852
26 1NAA 6FA 0.04858 0.40114 6.01852
27 4YSW NAI 0.001603 0.48817 6.48148
28 4YSW FAD 0.001691 0.48695 6.48148
29 3B2Q ATP 0.0157 0.40515 6.48148
30 1V7C HEY 0.02152 0.40404 6.48148
31 3MBI HSX 0.00002918 0.49606 6.94444
32 2BES RES 0.009138 0.40129 7.55814
33 2V92 ATP 0.04065 0.40755 7.64331
34 2GQT FAD 0.0419 0.41045 7.87037
35 3NRZ FAD 0.0004536 0.49631 8.33333
36 1V97 FAD 0.001988 0.48401 8.33333
37 1N62 FAD 0.01241 0.42727 8.33333
38 2XCG XCG 0.01903 0.40918 8.33333
39 3GDN FAD 0.03589 0.40803 8.33333
40 3GDN HBX 0.04652 0.40803 8.33333
41 1MZV AMP 0.006547 0.43341 9.25926
42 3C3Y SAH 0.008879 0.41205 9.25926
43 5VW2 FDA 0.04254 0.40251 9.25926
44 5VW2 NAP 0.04254 0.40251 9.25926
45 4JB1 NAP 0.01485 0.43123 9.72222
46 4JB1 FAD 0.01537 0.43123 9.72222
47 1LH0 PRP 0.005165 0.43977 9.85915
48 1LH0 ORO 0.003501 0.42508 9.85915
49 1QB7 ADE 0.01113 0.42197 10.1852
50 5G5G FAD 0.01421 0.42712 10.6481
51 3CH6 311 0.04269 0.41002 10.6481
52 3CH6 NAP 0.04269 0.41002 10.6481
53 2PS1 PRP 0.0003579 0.47805 11.1111
54 2PS1 ORO 0.0001627 0.4682 11.1111
55 1FFU FAD 0.004225 0.44884 12.5
56 1T3Q FAD 0.01247 0.42615 12.963
57 3HRD FAD 0.008505 0.43854 15.2778
58 2FXV 5GP 0.00001914 0.54519 17.5258
59 5WRJ A3P 0.01785 0.4009 18.5185
60 1O5O U5P 0.00000527 0.54968 20.3704
61 4P83 U5P 0.000006578 0.5342 20.8791
62 3S1S SAH 0.01112 0.41238 24.0741
63 1XTT U5P 0.00002431 0.52532 28.2407
64 4JLS 3ZE 0.00000001454 0.60516 39.4737
Pocket No.: 2; Query (leader) PDB : 5JSQ; Ligand: 6MS; 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: 5jsq.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback