Receptor
PDB id Resolution Class Description Source Keywords
1P19 2.3 Å EC: 2.4.2.8 HYPOXANTHINE PHOSPHORIBOSYLTRANSFERASE FROM TRYPANOSOMA CRUZI, IN COMPLEX WITH THE PRODUCT IMP TRYPANOSOMA CRUZI TRANSFERASE GLYCOSYLTRANSFERASE PHOSPHORIBOSYLTRANSFERASENUCLEOTIDE METABOLISM PURINE SALVAGE PRODUCT COMPLEX
Ref.: INTERACTIONS AT THE DIMER INTERFACE INFLUENCE THE RELATIVE EFFICIENCIES FOR PURINE NUCLEOTIDE SYNTHESIS AND PYROPHOSPHOROLYSIS IN A PHOSPHORIBOSYLTRANSFERASE. J.MOL.BIOL. V. 335 905 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IMP A:1300;
B:2300;
C:3300;
D:4300;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 76.8 uM
348.206 C10 H13 N4 O8 P c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1P18 2 Å EC: 2.4.2.8 HYPOXANTHINE PHOSPHORIBOSYLTRANSFERASE FROM TRYPANOSOMA CRUZI, K68R MUTANT, TERNARY SUBSTRATES COMPLEX TRYPANOSOMA CRUZI TRANSFERASE GLYCOSYLTRANSFERASE PHOSPHORIBOSYLTRANSFERASENUCLEOTIDE METABOLISM PURINE SALVAGE TERNARY COMPLEX
Ref.: INTERACTIONS AT THE DIMER INTERFACE INFLUENCE THE RELATIVE EFFICIENCIES FOR PURINE NUCLEOTIDE SYNTHESIS AND PYROPHOSPHOROLYSIS IN A PHOSPHORIBOSYLTRANSFERASE J.MOL.BIOL. V. 335 905 2004
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1I0L - PRP C5 H13 O14 P3 C([C@@H]1[....
2 1TC2 - PRP C5 H13 O14 P3 C([C@@H]1[....
3 1I0I - PRP C5 H13 O14 P3 C([C@@H]1[....
4 1P19 Kd = 76.8 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
5 1P18 - PRP C5 H13 O14 P3 C([C@@H]1[....
6 1TC1 ic50 > 2 mM FMB C10 H12 N4 O5 C1=Nc2c(n[....
7 1I14 - PRP C5 H13 O14 P3 C([C@@H]1[....
8 1I13 - PRP C5 H13 O14 P3 C([C@@H]1[....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1I0L - PRP C5 H13 O14 P3 C([C@@H]1[....
2 1TC2 - PRP C5 H13 O14 P3 C([C@@H]1[....
3 1I0I - PRP C5 H13 O14 P3 C([C@@H]1[....
4 1P19 Kd = 76.8 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
5 1P18 - PRP C5 H13 O14 P3 C([C@@H]1[....
6 1TC1 ic50 > 2 mM FMB C10 H12 N4 O5 C1=Nc2c(n[....
7 1I14 - PRP C5 H13 O14 P3 C([C@@H]1[....
8 1I13 - PRP C5 H13 O14 P3 C([C@@H]1[....
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: IMP; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 IMP 1 1
2 IDP 0.824324 0.986111
3 NOS 0.724638 0.835616
4 5GP 0.609756 0.972603
5 G 0.609756 0.972603
6 DI 0.578313 0.92
7 SIB 0.549451 0.772152
8 93A 0.523256 0.841463
9 GDP 0.505495 0.959459
10 GP3 0.494505 0.934211
11 C2R 0.493827 0.891892
12 GTP 0.489362 0.959459
13 GP2 0.48913 0.922078
14 GNH 0.483871 0.946667
15 G2P 0.479167 0.922078
16 AMZ 0.47561 0.90411
17 SNI 0.475 0.8
18 GMV 0.473684 0.934211
19 GAV 0.469388 0.922078
20 G1R 0.46875 0.946667
21 GCP 0.46875 0.934211
22 AIR 0.468354 0.888889
23 NIA 0.464286 0.835443
24 GNP 0.463918 0.934211
25 GSP 0.463918 0.910256
26 GDP MG 0.463158 0.909091
27 A 0.458824 0.90411
28 1RB 0.458824 0.847222
29 AMP 0.458824 0.90411
30 ALF 5GP 0.458333 0.875
31 GDP BEF 0.458333 0.886076
32 6SW 0.456522 0.930556
33 RBZ 0.453488 0.837838
34 GPG 0.45098 0.922078
35 7RP 0.448276 0.888889
36 GDC 0.447619 0.922078
37 GDD 0.447619 0.922078
38 GKE 0.447619 0.922078
39 GTP MG 0.444444 0.909091
40 BEF GDP 0.444444 0.875
41 7RA 0.443182 0.891892
42 IMO 0.443182 0.890411
43 JLN 0.443182 0.90411
44 AAM 0.443182 0.90411
45 P2P 0.443182 0.864865
46 RMB 0.443182 0.835616
47 FAI 0.443182 0.90411
48 G2R 0.441176 0.922078
49 GCP G 0.44 0.921053
50 G7M 0.43956 0.934211
51 XMP 0.438202 0.932432
52 IRN 0.435897 0.830986
53 Y9Z 0.433962 0.865854
54 PMO 0.433333 0.813333
55 71V 0.433333 0.825
56 GDP AF3 0.431373 0.875
57 GDP ALF 0.431373 0.875
58 GKD 0.431193 0.922078
59 JB2 0.431193 0.922078
60 GFB 0.429907 0.922078
61 GDR 0.429907 0.922078
62 6CK 0.425926 0.898734
63 G3A 0.425926 0.934211
64 YGP 0.424528 0.8875
65 G5P 0.422018 0.934211
66 PGS 0.419355 0.825
67 G G 0.419048 0.921053
68 RVP 0.416667 0.837838
69 GTG 0.416667 0.898734
70 GDX 0.414414 0.934211
71 GUO 0.41 0.931507
72 GMP 0.406977 0.84
73 U2G 0.405172 0.898734
74 2SA 0.40404 0.894737
75 6C6 0.402062 0.846154
76 GPD 0.401786 0.8875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1P18; Ligand: PRP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1p18.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1P18; Ligand: 7HP; 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: 1p18.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1P18; Ligand: PRP; Similar sites found: 30
This union binding pocket(no: 3) in the query (biounit: 1p18.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UP4 GAL NAG 0.02263 0.40626 1.80995
2 1TLG GAL 0.009432 0.41057 2.4
3 1CM0 COA 0.01516 0.40221 4.7619
4 3VSV XYS 0.00925 0.43333 4.97738
5 3MBI HSX 0.0000008535 0.46798 5.88235
6 1O5O U5P 0.00001316 0.45104 5.88235
7 3K9U ACO 0.01569 0.40985 6.28931
8 4PPF FLC 0.04147 0.40615 6.33484
9 1L1Q 9DA 0.004528 0.4258 6.45161
10 3W8X FAD 0.008542 0.41458 6.78733
11 2FJK 13P 0.01467 0.41047 6.78733
12 2FXV 5GP 0.00004402 0.48415 7.2165
13 3QH2 3NM 0.0218 0.41009 7.23982
14 2XKO AKG 0.03291 0.40245 7.86517
15 3KP6 SAL 0.005674 0.44652 7.94702
16 1UPF URF 0.00004068 0.49019 9.04977
17 1LH0 PRP 0.00388 0.41679 9.38967
18 1LH0 ORO 0.000438 0.41407 9.38967
19 1P4A PCP 0.00005124 0.50646 10.4072
20 5AHS COA 0.01289 0.40199 10.8597
21 2PS1 ORO 0.000009687 0.57515 11.3122
22 2PS1 PRP 0.00003134 0.50497 11.3122
23 1ECC PCP 0.006557 0.42389 12.2172
24 2QQD AG2 0.03304 0.40061 13.3929
25 1ZN7 PRP 0.00000187 0.51389 14.4444
26 1ZN7 ADE 0.0000005712 0.48971 14.4444
27 1ZN7 HSX 0.0000005712 0.48971 14.4444
28 4P83 U5P 0.000000371 0.49545 19.2308
29 1XTT U5P 0.000007571 0.47201 22.6852
30 4JLS 3ZE 0.0000001172 0.47748 45.3947
Pocket No.: 4; Query (leader) PDB : 1P18; Ligand: 7HP; Similar sites found: 42
This union binding pocket(no: 4) in the query (biounit: 1p18.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UP4 GAL NAG 0.02263 0.40626 1.80995
2 4EJN 0R4 0.003635 0.41968 2.26244
3 1TLG GAL 0.009432 0.41057 2.4
4 2WE0 UMP 0.02109 0.40265 2.71493
5 4NAE 1GP 0.01617 0.41769 3.61991
6 4EIL UMP 0.01889 0.40125 4.0724
7 2X2T GAL NGA 0.03166 0.41083 4.57516
8 1CM0 COA 0.01516 0.40221 4.7619
9 4LFL TG6 0.02039 0.40337 4.93827
10 3VSV XYS 0.00925 0.43333 4.97738
11 1BO4 COA 0.009316 0.42023 5.35714
12 3MBI HSX 0.0000008535 0.62835 5.88235
13 1O5O U5P 0.00001316 0.45104 5.88235
14 3EF0 ALF 0.02009 0.41196 5.88235
15 1QB7 ADE 0.000004839 0.58185 6.33484
16 4PPF FLC 0.04147 0.40615 6.33484
17 1L1Q 9DA 0.000003427 0.51009 6.45161
18 3LN9 FLC 0.001366 0.46878 6.47482
19 3W8X FAD 0.008542 0.41458 6.78733
20 2FJK 13P 0.01467 0.41047 6.78733
21 2FXV 5GP 0.00004402 0.48415 7.2165
22 3QH2 3NM 0.0218 0.41009 7.23982
23 1MZV AMP 0.000002566 0.59539 7.69231
24 2XKO AKG 0.03291 0.40245 7.86517
25 3KP6 SAL 0.005674 0.44652 7.94702
26 1UPF URF 0.00004068 0.49019 9.04977
27 1LH0 ORO 0.000438 0.46947 9.38967
28 2A9W UMP 0.03086 0.40214 9.50226
29 1P4A PCP 0.00005124 0.50646 10.4072
30 5AHS COA 0.01289 0.40199 10.8597
31 2PS1 ORO 0.000009687 0.57515 11.3122
32 2PS1 PRP 0.00003134 0.50497 11.3122
33 1ECC PCP 0.00001608 0.50187 12.2172
34 4K6B GLU 0.01077 0.42605 13.0435
35 2QQD AG2 0.03304 0.40061 13.3929
36 1ZN7 PRP 0.00000187 0.51389 14.4444
37 1ZN7 ADE 0.0000005712 0.48971 14.4444
38 1ZN7 HSX 0.0000005712 0.48971 14.4444
39 1GVF PGH 0.01451 0.41932 15.8371
40 4P83 U5P 0.000000371 0.6367 19.2308
41 1XTT U5P 0.000007571 0.55028 22.6852
42 4JLS 3ZE 0.0000001172 0.68967 45.3947
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