Receptor
PDB id Resolution Class Description Source Keywords
1TC1 1.41 Å EC: 2.4.2.8 A 1.4 ANGSTROM CRYSTAL STRUCTURE FOR THE HYPOXANTHINE PHOSPHORIBOSYLTRANSFERASE OF TRYPANOSOMA CRUZI TRYPANOSOMA CRUZI TRANSFERASEPHOSPHORIBOSYLTRANSFERASE PURINE SALVAGE NUCLEOTIDE METABOLISM
Ref.: A 1.4 A CRYSTAL STRUCTURE FOR THE HYPOXANTHINE PHOSPHORIBOSYLTRANSFERASE OF TRYPANOSOMA CRUZI. BIOCHEMISTRY V. 37 15066 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMB A:900;
B:901;
 Valid;
Valid;
 Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
 ic50 > 2 mM
268.226 C10 H12 N4 O5 C1=Nc...
MES A:800;
B:801;
 Invalid;
Invalid;
 none;
none;
 submit data
195.237 C6 H13 N O4 S C1COC...
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 11 families.
1 1I0L - PRP C5 H13 O14 P3 C(C1C(C(C(....
2 1TC2 - PRP C5 H13 O14 P3 C(C1C(C(C(....
3 1P18 - PRP C5 H13 O14 P3 C(C1C(C(C(....
4 1I0I - PRP C5 H13 O14 P3 C(C1C(C(C(....
5 1TC1 ic50 > 2 mM FMB C10 H12 N4 O5 C1=Nc2c(n[....
6 1P19 Kd = 76.8 uM IMP C10 H13 N4 O8 P c1nc2c(n1C....
7 1I14 - PRP C5 H13 O14 P3 C(C1C(C(C(....
8 1I13 - PRP C5 H13 O14 P3 C(C1C(C(C(....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1I0L - PRP C5 H13 O14 P3 C(C1C(C(C(....
2 1TC2 - PRP C5 H13 O14 P3 C(C1C(C(C(....
3 1P18 - PRP C5 H13 O14 P3 C(C1C(C(C(....
4 1I0I - PRP C5 H13 O14 P3 C(C1C(C(C(....
5 1TC1 ic50 > 2 mM FMB C10 H12 N4 O5 C1=Nc2c(n[....
6 1P19 Kd = 76.8 uM IMP C10 H13 N4 O8 P c1nc2c(n1C....
7 1I14 - PRP C5 H13 O14 P3 C(C1C(C(C(....
8 1I13 - PRP C5 H13 O14 P3 C(C1C(C(C(....
50% Homology Family (13)
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(n1C....
2 1HGX - 5GP C10 H14 N5 O8 P c1nc2c(n1C....
3 1I0L - PRP C5 H13 O14 P3 C(C1C(C(C(....
4 1TC2 - PRP C5 H13 O14 P3 C(C1C(C(C(....
5 1P18 - PRP C5 H13 O14 P3 C(C1C(C(C(....
6 1I0I - PRP C5 H13 O14 P3 C(C1C(C(C(....
7 1TC1 ic50 > 2 mM FMB C10 H12 N4 O5 C1=Nc2c(n[....
8 1P19 Kd = 76.8 uM IMP C10 H13 N4 O8 P c1nc2c(n1C....
9 1I14 - PRP C5 H13 O14 P3 C(C1C(C(C(....
10 1I13 - PRP C5 H13 O14 P3 C(C1C(C(C(....
11 1YFZ Ki = 45 uM IMP C10 H13 N4 O8 P c1nc2c(n1C....
12 3ACD - IMP C10 H13 N4 O8 P c1nc2c(n1C....
13 3ACC - 5GP C10 H14 N5 O8 P c1nc2c(n1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMB; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FMB 1 1
2 9DI 0.492958 0.916667
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)
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)
Pocket No.: 3; Query (leader) PDB : 1P18; Ligand: PRP; Similar sites found: 55
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)
1 4JLS 3ZE 0.0000001172 0.68967
2 4P83 U5P 0.000000371 0.6367
3 3MBI HSX 0.0000008535 0.62835
4 4JLS 3ZE 0.0000001352 0.62213
5 1MZV AMP 0.000002566 0.59539
6 1QB7 ADE 0.000004839 0.58185
7 2PS1 ORO 0.000009687 0.57515
8 1NH8 AMP 0.00004818 0.56477
9 1XTT U5P 0.000007571 0.55028
10 1P4A PCP 0.00001817 0.52666
11 1NH8 AMP 0.000275 0.51419
12 1ZN7 PRP 0.00000187 0.51389
13 1L1Q 9DA 0.000003427 0.51009
14 1P4A PCP 0.00005124 0.50646
15 2PS1 PRP 0.00003134 0.50497
16 1ECC PCP 0.00001608 0.50187
17 1UPF URF 0.00004068 0.49019
18 1ZN7 ADE 0.0000005712 0.48971
19 1ZN7 HSX 0.0000005712 0.48971
20 2FXV 5GP 0.00004402 0.48415
21 1LH0 ORO 0.000438 0.46947
22 3LN9 FLC 0.001366 0.46878
23 1O5O U5P 0.00001316 0.45104
24 3KP6 SAL 0.005674 0.44652
25 3VSV XYS 0.00925 0.43333
26 4K6B GLU 0.01077 0.42605
27 4F9B 0SY 0.01188 0.42465
28 4F9B 0SY 0.01226 0.4241
29 1BO4 COA 0.009316 0.42023
30 4EJN 0R4 0.003635 0.41968
31 1GVF PGH 0.01451 0.41932
32 4NAE 1GP 0.01617 0.41769
33 1WMZ NGA 0.01726 0.4167
34 3W8X FAD 0.008542 0.41458
35 3QH2 3NM 0.01883 0.41341
36 3EF0 ALF 0.02009 0.41196
37 2X2T GAL NGA 0.03166 0.41083
38 1TLG GAL 0.009432 0.41057
39 1TLG GAL 0.009432 0.41057
40 1TLG GAL 0.009432 0.41057
41 2FJK 13P 0.01467 0.41047
42 3QH2 3NM 0.0218 0.41009
43 1WMZ NGA 0.02276 0.408
44 1WMZ NGA 0.02276 0.408
45 2RDK MAN MAN 0.02759 0.40472
46 2A9W UMP 0.02813 0.40431
47 1WMZ A2G 0.02594 0.40382
48 1WMZ A2G 0.02594 0.40382
49 4LFL TG6 0.02039 0.40337
50 2WE0 UMP 0.02109 0.40265
51 2XKO AKG 0.03291 0.40245
52 1CM0 COA 0.01516 0.40221
53 2A9W UMP 0.03086 0.40214
54 4EIL UMP 0.01889 0.40125
55 2QQD AG2 0.03304 0.40061
Pocket No.: 4; Query (leader) PDB : 1P18; Ligand: 7HP; Similar sites found: 55
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)
1 4JLS 3ZE 0.0000001172 0.68967
2 4P83 U5P 0.000000371 0.6367
3 3MBI HSX 0.0000008535 0.62835
4 4JLS 3ZE 0.0000001352 0.62213
5 1MZV AMP 0.000002566 0.59539
6 1QB7 ADE 0.000004839 0.58185
7 2PS1 ORO 0.000009687 0.57515
8 1NH8 AMP 0.00004818 0.56477
9 1XTT U5P 0.000007571 0.55028
10 1P4A PCP 0.00001817 0.52666
11 1NH8 AMP 0.000275 0.51419
12 1ZN7 PRP 0.00000187 0.51389
13 1L1Q 9DA 0.000003427 0.51009
14 1P4A PCP 0.00005124 0.50646
15 2PS1 PRP 0.00003134 0.50497
16 1ECC PCP 0.00001608 0.50187
17 1UPF URF 0.00004068 0.49019
18 1ZN7 ADE 0.0000005712 0.48971
19 1ZN7 HSX 0.0000005712 0.48971
20 2FXV 5GP 0.00004402 0.48415
21 1LH0 ORO 0.000438 0.46947
22 3LN9 FLC 0.001366 0.46878
23 1O5O U5P 0.00001316 0.45104
24 3KP6 SAL 0.005674 0.44652
25 3VSV XYS 0.00925 0.43333
26 4K6B GLU 0.01077 0.42605
27 4F9B 0SY 0.01188 0.42465
28 4F9B 0SY 0.01226 0.4241
29 1BO4 COA 0.009316 0.42023
30 4EJN 0R4 0.003635 0.41968
31 1GVF PGH 0.01451 0.41932
32 4NAE 1GP 0.01617 0.41769
33 1WMZ NGA 0.01726 0.4167
34 3W8X FAD 0.008542 0.41458
35 3QH2 3NM 0.01883 0.41341
36 3EF0 ALF 0.02009 0.41196
37 2X2T GAL NGA 0.03166 0.41083
38 1TLG GAL 0.009432 0.41057
39 1TLG GAL 0.009432 0.41057
40 1TLG GAL 0.009432 0.41057
41 2FJK 13P 0.01467 0.41047
42 3QH2 3NM 0.0218 0.41009
43 1WMZ NGA 0.02276 0.408
44 1WMZ NGA 0.02276 0.408
45 2RDK MAN MAN 0.02759 0.40472
46 2A9W UMP 0.02813 0.40431
47 1WMZ A2G 0.02594 0.40382
48 1WMZ A2G 0.02594 0.40382
49 4LFL TG6 0.02039 0.40337
50 2WE0 UMP 0.02109 0.40265
51 2XKO AKG 0.03291 0.40245
52 1CM0 COA 0.01516 0.40221
53 2A9W UMP 0.03086 0.40214
54 4EIL UMP 0.01889 0.40125
55 2QQD AG2 0.03304 0.40061
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