Receptor
PDB id Resolution Class Description Source Keywords
1UPF 2.3 Å EC: 2.4.2.9 STRUCTURE OF THE URACIL PHOSPHORIBOSYLTRANSFERASE, MUTANT C128V BOUND TO THE DRUG 5-FLUOROURACIL TOXOPLASMA GONDII TRANSFERASE GLYCOSYLTRANSFERASE PHOSPHORIBOSYLTRANSFERASE
Ref.: CRYSTAL STRUCTURES OF TOXOPLASMA GONDII URACIL PHOSPHORIBOSYLTRANSFERASE REVEAL THE ATOMIC BASIS OF PYRIMIDINE DISCRIMINATION AND PRODRUG BINDING. EMBO J. V. 17 3219 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:599;
A:799;
A:899;
B:599;
B:799;
B:899;
C:599;
C:799;
C:899;
D:599;
D:799;
D:899;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
URF A:999;
B:999;
C:999;
D:999;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 25 uM
130.077 C4 H3 F N2 O2 C1=C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UPF 2.3 Å EC: 2.4.2.9 STRUCTURE OF THE URACIL PHOSPHORIBOSYLTRANSFERASE, MUTANT C128V BOUND TO THE DRUG 5-FLUOROURACIL TOXOPLASMA GONDII TRANSFERASE GLYCOSYLTRANSFERASE PHOSPHORIBOSYLTRANSFERASE
Ref.: CRYSTAL STRUCTURES OF TOXOPLASMA GONDII URACIL PHOSPHORIBOSYLTRANSFERASE REVEAL THE ATOMIC BASIS OF PYRIMIDINE DISCRIMINATION AND PRODRUG BINDING. EMBO J. V. 17 3219 1998
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1JLR Kd = 465 uM GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
2 1JLS - URA C4 H4 N2 O2 C1=CNC(=O)....
3 1UPU - U5P C9 H13 N2 O9 P C1=CN(C(=O....
4 1UPF Ki = 25 uM URF C4 H3 F N2 O2 C1=C(C(=O)....
5 1BD4 - URA C4 H4 N2 O2 C1=CNC(=O)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1JLR Kd = 465 uM GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
2 1JLS - URA C4 H4 N2 O2 C1=CNC(=O)....
3 1UPU - U5P C9 H13 N2 O9 P C1=CN(C(=O....
4 1UPF Ki = 25 uM URF C4 H3 F N2 O2 C1=C(C(=O)....
5 1BD4 - URA C4 H4 N2 O2 C1=CNC(=O)....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1JLS - URA C4 H4 N2 O2 C1=CNC(=O)....
2 1UPU - U5P C9 H13 N2 O9 P C1=CN(C(=O....
3 1UPF Ki = 25 uM URF C4 H3 F N2 O2 C1=C(C(=O)....
4 1BD4 - URA C4 H4 N2 O2 C1=CNC(=O)....
5 1XTT - U5P C9 H13 N2 O9 P C1=CN(C(=O....
6 1O5O - U5P C9 H13 N2 O9 P C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: URF; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 URF 1 1
2 WBU 0.466667 0.804348
3 IUR 0.451613 0.952381
4 5UC 0.451613 0.952381
5 TDR 0.451613 0.860465
6 5NU 0.441176 0.649123
7 FYU 0.411765 0.860465
8 HMU 0.4 0.74
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UPF; Ligand: URF; 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: 1upf.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1UPF; Ligand: URF; 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: 1upf.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1UPF; Ligand: URF; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1upf.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1UPF; Ligand: URF; Similar sites found: 32
This union binding pocket(no: 4) in the query (biounit: 1upf.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PS1 PRP 0.0001846 0.44986 None
2 3ACC 5GP 0.00002195 0.43448 None
3 2PS1 ORO 0.0001454 0.40818 None
4 1DQN IMU 0.0001923 0.40985 0.892857
5 1QK3 5GP 0.0003993 0.45103 1.33929
6 1ZN7 PRP 0.000001829 0.51847 1.66667
7 1ZN7 ADE 0.000001852 0.47046 1.66667
8 1ZN7 HSX 0.000001852 0.47046 1.66667
9 1XCL SAH 0.008426 0.40537 3.125
10 3OZG SSI 0.00009495 0.44156 3.57143
11 2JKY 5GP 0.0003635 0.41537 3.75587
12 4P83 U5P 0.00005961 0.52609 4.94506
13 5JSQ 6MS 0.00001221 0.55227 6.01852
14 1LH0 PRP 0.003615 0.42119 6.57277
15 1LH0 ORO 0.001892 0.40029 6.57277
16 2WQN ADP 0.01641 0.40266 6.69643
17 2FXV 5GP 0.001235 0.42891 7.2165
18 4RHY 3QG 0.00006379 0.47007 7.9602
19 1ECC PCP 0.0007638 0.43753 8.03571
20 1P18 7HP 0.00004068 0.49019 9.04977
21 1P18 PRP 0.00004068 0.49019 9.04977
22 2JBH 5GP 0.00003778 0.42947 9.82143
23 5UDS ATP 0.01271 0.41198 9.82143
24 1P4A PCP 0.0001007 0.49122 10.2679
25 1HGX 5GP 0.00007099 0.4206 12.5683
26 1MZV AMP 0.00000753 0.45495 13.3929
27 4JLS 3ZE 0.00006931 0.40394 16.4474
28 1QB7 ADE 0.000009006 0.45411 16.5179
29 1L1Q 9DA 0.00002113 0.48591 17.7419
30 5W8V 9YP 0.0005648 0.44295 19.0698
31 1PZM 5GP 0.00001541 0.56272 21.327
32 3MBI HSX 0.00002694 0.55055 21.4286
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