Receptor
PDB id Resolution Class Description Source Keywords
1Y0B 1.8 Å EC: 2.4.2.22 CRYSTAL STRUCTURE OF XANTHINE PHOSPHORIBOSYLTRANSFERASE FROM SUBTILIS. BACILLUS SUBTILIS XANTHINE PURINE METABOLISM PHOSPHORIBOSYLTRANSFERASE STRUGENOMICS PSI PROTEIN STRUCTURE INITATIVE MIDWEST CENTER STRUCTURAL GENOMICS MCSG PROTEIN STRUCTURE INITIATIVE TR
Ref.: CRYSTAL STRUCTURE OF XANTHINE PHOSPHORIBOSYLTRANSFE BACILLUS SUBTILIS TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G4P A:888;
B:888;
C:888;
D:888;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
603.16 C10 H17 N5 O17 P4 c1nc2...
NA A:886;
A:887;
B:886;
B:887;
C:886;
C:887;
D:886;
D:887;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FXV 2.05 Å EC: 2.4.2.22 BACILLUS SUBTILIS XANTHINE PHOSPHORIBOSYLTRANSFERASE IN COMP GUANOSINE 5'-MONOPHOSPHATE (GMP) BACILLUS SUBTILIS TYPE 1 PHOSPHORIBOSYLTRANSFERASE GMP COMPLEX TRANSFERASE
Ref.: THE EXTRAORDINARY SPECIFICITY OF XANTHINE PHOSPHORIBOSYLTRANSFERASE FROM BACILLUS SUBTILIS EL BY REACTION KINETICS, LIGAND BINDING, AND CRYSTALLO BIOCHEMISTRY V. 45 6615 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1Y0B - G4P C10 H17 N5 O17 P4 c1nc2c(n1[....
2 2FXV Kd = 4.5 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1Y0B - G4P C10 H17 N5 O17 P4 c1nc2c(n1[....
2 2FXV Kd = 4.5 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1Y0B - G4P C10 H17 N5 O17 P4 c1nc2c(n1[....
2 2FXV Kd = 4.5 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G4P; Similar ligands found: 103
No: Ligand ECFP6 Tc MDL keys Tc
1 G4P 1 1
2 0O2 0.905882 1
3 G3D 0.879518 1
4 GDP 0.715909 0.986486
5 3GP 0.674419 0.959459
6 GTP 0.655914 0.986486
7 GCP G 0.646465 0.933333
8 BGO 0.638889 0.935897
9 GNH 0.634409 0.973333
10 GP3 0.630435 0.960526
11 GSP 0.625 0.935897
12 GNP 0.625 0.960526
13 9GM 0.625 0.960526
14 DGI 0.606383 0.935065
15 5GP 0.604396 0.972973
16 G 0.604396 0.972973
17 G1R 0.597938 0.973333
18 GCP 0.597938 0.960526
19 GDC 0.596154 0.948052
20 GKE 0.596154 0.948052
21 GDD 0.596154 0.948052
22 GAV 0.59596 0.948052
23 G G 0.590476 0.935065
24 GPX 0.59 0.959459
25 GPG 0.588235 0.948052
26 GMP 0.588235 0.866667
27 G2P 0.575758 0.948052
28 C1Z 0.572816 1
29 GMV 0.571429 0.960526
30 GH3 0.57 0.986486
31 2GP 0.565217 0.972973
32 GGM 0.565217 0.9125
33 G2R 0.563107 0.948052
34 GDR 0.560748 0.948052
35 GFB 0.560748 0.948052
36 GP2 0.556701 0.948052
37 6CK 0.555556 0.924051
38 ALF 5GP 0.555556 0.876543
39 DGT 0.55 0.935065
40 G A A A 0.547009 0.910256
41 GKD 0.545455 0.948052
42 JB2 0.545455 0.948052
43 CG2 0.543103 0.924051
44 GPD 0.540541 0.9125
45 GDX 0.540541 0.960526
46 GDP AF3 0.538462 0.876543
47 G G G RPC 0.538462 0.886076
48 G C 0.538462 0.8875
49 GDP ALF 0.538462 0.876543
50 ALF GDP 0.538462 0.876543
51 Y9Z 0.537037 0.890244
52 G5P 0.536364 0.960526
53 A G 0.533898 0.922078
54 GTG 0.53211 0.924051
55 U A G G 0.529412 0.922078
56 G3A 0.527273 0.960526
57 U2G 0.525862 0.924051
58 G U 0.521368 0.8875
59 APC G U 0.520661 0.897436
60 JB3 0.517241 0.935897
61 YGP 0.513761 0.888889
62 G G G C 0.512195 0.9
63 A G C C 0.508065 0.898734
64 NGD 0.5 0.948052
65 GDP 7MG 0.495575 0.898734
66 DG 0.494845 0.922078
67 DGP 0.494845 0.922078
68 G C C C 0.492188 0.911392
69 P2G 0.489796 0.894737
70 CAG 0.487805 0.869048
71 GPC 0.487805 0.86747
72 2MD 0.487603 0.879518
73 FEG 0.487395 0.86747
74 G U34 0.483333 0.876543
75 ZGP 0.483333 0.857143
76 P1G 0.48 0.883117
77 DBG 0.476562 0.935897
78 MGD 0.475806 0.879518
79 PAP 0.475248 0.918919
80 A G U 0.470588 0.876543
81 TPG 0.465116 0.829545
82 UCG 0.461538 0.923077
83 MD1 0.460938 0.879518
84 DG DG 0.459459 0.876543
85 G1G 0.456693 0.9125
86 A G U U 0.453901 0.876543
87 PGD 0.449612 0.9125
88 IDP 0.446602 0.959459
89 CGP 0.443548 0.878049
90 G4M 0.442029 0.869048
91 AKW 0.439024 0.878049
92 G1R G1R 0.431818 0.911392
93 SGP 0.431373 0.8375
94 FE9 0.430769 0.765957
95 PGD O 0.428571 0.83908
96 DC DG 0.428571 0.855422
97 5GP 5GP 0.424528 0.894737
98 35G 0.415094 0.945946
99 C2E 0.415094 0.933333
100 PCG 0.415094 0.945946
101 AGO 0.414062 0.9
102 MGP 0.40367 0.948052
103 6G0 0.4 0.948052
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FXV; Ligand: 5GP; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 2fxv.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4P83 U5P 3.84615
Pocket No.: 2; Query (leader) PDB : 2FXV; Ligand: 5GP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2fxv.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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