Receptor
PDB id Resolution Class Description Source Keywords
1JLR 2.45 Å EC: 2.4.2.9 STRUCTURE OF THE URACIL PHOSPHORIBOSYLTRANSFERASE GTP COMPLEX 2 MUTANT C128V TOXOPLASMA GONDII TRANSFERASE GLYCOSYLTRANSFERASE UPRTASE GTP ACTIVATED TETRAMER
Ref.: THE STRUCTURAL MECHANISM OF GTP STABILIZED OLIGOMERIZATION AND CATALYTIC ACTIVATION OF THE TOXOPLASMA GONDII URACIL PHOSPHORIBOSYLTRANSFERASE. PROC.NATL.ACAD.SCI.USA V. 99 78 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GTP A:303;
B:301;
C:300;
D:302;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 465 uM
523.18 C10 H16 N5 O14 P3 c1nc2...
PO4 A:805;
A:806;
B:800;
B:804;
C:802;
C:803;
D:799;
D:801;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
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 (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1JLR Kd = 465 uM GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GTP; Similar ligands found: 147
No: Ligand ECFP6 Tc MDL keys Tc
1 GTP 1 1
2 GP3 0.921053 0.973684
3 GDP 0.909091 1
4 GSP 0.853659 0.948718
5 GNH 0.82716 0.986667
6 G1R 0.819277 0.986667
7 GAV 0.811765 0.961039
8 GNP 0.809524 0.973684
9 GCP 0.797619 0.973684
10 5GP 0.797468 0.986486
11 G 0.797468 0.986486
12 GMV 0.764706 0.973684
13 G2R 0.764045 0.961039
14 G5P 0.755319 0.973684
15 GTG 0.752688 0.936709
16 G2P 0.747126 0.961039
17 G3A 0.744681 0.973684
18 GDD 0.741935 0.961039
19 GKE 0.741935 0.961039
20 GDC 0.741935 0.961039
21 0O2 0.736264 0.986486
22 GP2 0.729412 0.961039
23 6CK 0.726316 0.936709
24 Y9Z 0.723404 0.902439
25 GPG 0.717391 0.961039
26 GFB 0.715789 0.961039
27 GDR 0.715789 0.961039
28 GDP MG 0.712644 0.923077
29 GDP BEF 0.704545 0.9
30 GPD 0.704082 0.925
31 JB2 0.693878 0.961039
32 GKD 0.693878 0.961039
33 GCP G 0.692308 0.935065
34 GDX 0.686869 0.973684
35 ALF 5GP 0.685393 0.888889
36 GTP MG 0.681319 0.923077
37 BEF GDP 0.681319 0.888889
38 GH3 0.681319 0.973333
39 YGP 0.677083 0.901235
40 G3D 0.67033 0.986486
41 GDP AF3 0.659574 0.888889
42 GDP ALF 0.659574 0.888889
43 DGT 0.659341 0.923077
44 GMP 0.658228 0.88
45 G4P 0.655914 0.986486
46 JB3 0.653846 0.948718
47 NGD 0.647619 0.961039
48 CAG 0.642202 0.880952
49 2MD 0.62963 0.891566
50 G G 0.622449 0.935065
51 MGP 0.619565 0.961039
52 U2G 0.616822 0.936709
53 6G0 0.612903 0.961039
54 MGD 0.612613 0.891566
55 TPG 0.608696 0.840909
56 CG2 0.605505 0.936709
57 GDP 7MG 0.601942 0.911392
58 FEG 0.601852 0.879518
59 ZGP 0.59633 0.869048
60 MD1 0.591304 0.891566
61 PGD 0.591304 0.925
62 3GP 0.590909 0.946667
63 GPX 0.581633 0.946667
64 DGI 0.580645 0.923077
65 IDP 0.576087 0.972973
66 DBG 0.567797 0.948718
67 FE9 0.555556 0.776596
68 2GP 0.555556 0.96
69 G4M 0.547619 0.880952
70 BGO 0.544643 0.924051
71 I2C FE2 CMO CMO 0.538462 0.808989
72 ATP 0.537634 0.92
73 G1G 0.533898 0.925
74 AQP 0.531915 0.92
75 5FA 0.531915 0.92
76 G A A A 0.525862 0.923077
77 U A G G 0.521368 0.935065
78 01G 0.518868 0.902439
79 ITT 0.510638 0.868421
80 P2G 0.510638 0.883117
81 GGM 0.504274 0.901235
82 G1R G1R 0.504065 0.924051
83 DGP 0.5 0.910256
84 PGD O 0.5 0.850575
85 MGO 0.5 0.864198
86 P1G 0.5 0.871795
87 DG 0.5 0.910256
88 GTA 0.495495 0.936709
89 B4P 0.489362 0.894737
90 AP5 0.489362 0.894737
91 IMP 0.489362 0.959459
92 7DT 0.484536 0.906667
93 G G U 0.482143 0.935065
94 GPC 0.479339 0.879518
95 G C 0.478992 0.9
96 BA3 0.478723 0.894737
97 ADP 0.473684 0.92
98 G2Q 0.471698 0.961039
99 G7M 0.46875 0.948052
100 25L 0.458716 0.907895
101 A2D 0.457447 0.894737
102 RGT 0.45045 0.909091
103 AGS 0.45 0.873418
104 SAP 0.45 0.873418
105 SGP 0.44898 0.82716
106 U G A 0.448529 0.888889
107 A4P 0.445378 0.869048
108 G G G RPC 0.442623 0.875
109 ACQ 0.441176 0.896104
110 ANP 0.441176 0.896104
111 8GT 0.441176 0.875
112 APC G U 0.44 0.886076
113 G U34 0.438017 0.888889
114 6AD 0.436893 0.841463
115 G G G C 0.433071 0.9125
116 UP5 0.432203 0.873418
117 35G 0.431373 0.933333
118 C2E 0.431373 0.921053
119 PCG 0.431373 0.933333
120 A G C C 0.429688 0.911392
121 5GP 5GP 0.427184 0.883117
122 TAT 0.427184 0.884615
123 APR 0.425743 0.894737
124 AR6 0.425743 0.894737
125 AN2 0.424242 0.907895
126 7DD 0.424242 0.906667
127 DG DG 0.423423 0.865854
128 AD9 0.421569 0.896104
129 M33 0.42 0.883117
130 7D4 0.42 0.835443
131 UCG 0.419847 0.911392
132 H6Y 0.419048 0.946667
133 G C C C 0.416667 0.924051
134 ACP 0.415842 0.896104
135 T5A 0.414634 0.802326
136 MGQ 0.412844 0.935897
137 ADQ 0.412844 0.871795
138 A1R 0.412844 0.839506
139 MGT 0.411215 0.823529
140 A G U 0.410072 0.888889
141 93A 0.41 0.833333
142 A22 0.407407 0.907895
143 CA0 0.405941 0.896104
144 ATF 0.40566 0.884615
145 AGO 0.404762 0.888889
146 MGV 0.401786 0.890244
147 CGP 0.4 0.86747
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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