Receptor
PDB id Resolution Class Description Source Keywords
2AI1 2 Å EC: 2.4.2.1 PURINE NUCLEOSIDE PHOSPHORYLASE FROM CALF SPLEEN BOS TAURUS PURINE NUCLEOSIDE PHOSPHORYLASE MULTISUBSTRATE ANALOG INHIBTRANSFERASE
Ref.: NOVEL MULTISUBSTRATE INHIBITORS OF MAMMALIAN PURINE NUCLEOSIDE PHOSPHORYLASE. ACTA CRYSTALLOGR.,SECT.D V. 61 1449 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
144 A:292;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C[N+]...
MG A:290;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
P1G A:293;
Valid;
none;
ic50 = 300 nM
389.258 C12 H16 N5 O8 P c1nc2...
ZN A:291;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1B8O 1.5 Å EC: 2.4.2.1 PURINE NUCLEOSIDE PHOSPHORYLASE BOS TAURUS PENTOSYLTRANSFERASE PURINE NUCLEOSIDE PHOSPHORYLASE TRANSF
Ref.: TRANSITION STATE STRUCTURE OF PURINE NUCLEOSIDE PHOSPHORYLASE AND PRINCIPLES OF ATOMIC MOTION IN EN CATALYSIS. BIOCHEMISTRY V. 40 853 2001
Members (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1B8O Ki = 23 pM IMH C11 H14 N4 O4 c1c(c2c([n....
2 1A9T - R1P C5 H11 O8 P C([C@@H]1[....
3 1VFN Ki = 2.5 uM HPA C5 H4 N4 O c1[nH]c2c(....
4 2QPL ic50 = 18.9 uM BTY C6 H7 N5 O Cc1cc2n(n1....
5 2AI1 ic50 = 300 nM P1G C12 H16 N5 O8 P c1nc2c(n1[....
6 1B8N Ki = 30 pM IMG C11 H15 N5 O4 c1c(c2c([n....
7 1A9S - NOS C10 H12 N4 O5 c1nc2c(n1[....
8 2AI3 ic50 = 5000 nM P2G C11 H14 N5 O8 P c1nc2c(n1[....
9 1LVU Kd = 4.8 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
10 1A9P - 9DI C11 H13 N3 O5 c1c(c2c([n....
11 2AI2 ic50 = 30 nM P1D C13 H16 N3 O8 P c1c(c2c([n....
12 1V48 Ki = 16 nM HA1 C10 H14 F2 N5 O4 P c1nc2c(n1C....
13 1A9Q - HPA C5 H4 N4 O c1[nH]c2c(....
14 3FUC Kd = 190 pM 9D9 n/a n/a
15 1A9R - HPA C5 H4 N4 O c1[nH]c2c(....
16 1LV8 Kd = 3.5 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
17 1FXU - GU7 C10 H16 N6 O3 c1nc2c(n1C....
70% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2ON6 Ki = 172 nM IMH C11 H14 N4 O4 c1c(c2c([n....
2 2A0Y Ki = 900 pM DIH C12 H17 N4 O3 c1c(c2c([n....
3 1RR6 - IMH C11 H14 N4 O4 c1c(c2c([n....
4 2A0X Ki = 950 pM DIH C12 H17 N4 O3 c1c(c2c([n....
5 3GB9 - A2F C5 H4 F N5 c1[nH]c2c(....
6 1RT9 - IMH C11 H14 N4 O4 c1c(c2c([n....
7 5UGF - IM5 C12 H17 N5 O3 c1c(c2c([n....
8 3BGS Ki = 380 pM DIH C12 H17 N4 O3 c1c(c2c([n....
9 1RSZ - DIH C12 H17 N4 O3 c1c(c2c([n....
10 2A0W Ki = 270 pM DIH C12 H17 N4 O3 c1c(c2c([n....
11 1B8O Ki = 23 pM IMH C11 H14 N4 O4 c1c(c2c([n....
12 1A9T - R1P C5 H11 O8 P C([C@@H]1[....
13 1VFN Ki = 2.5 uM HPA C5 H4 N4 O c1[nH]c2c(....
14 2QPL ic50 = 18.9 uM BTY C6 H7 N5 O Cc1cc2n(n1....
15 2AI1 ic50 = 300 nM P1G C12 H16 N5 O8 P c1nc2c(n1[....
16 1B8N Ki = 30 pM IMG C11 H15 N5 O4 c1c(c2c([n....
17 1A9S - NOS C10 H12 N4 O5 c1nc2c(n1[....
18 2AI3 ic50 = 5000 nM P2G C11 H14 N5 O8 P c1nc2c(n1[....
19 1LVU Kd = 4.8 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
20 1A9P - 9DI C11 H13 N3 O5 c1c(c2c([n....
21 2AI2 ic50 = 30 nM P1D C13 H16 N3 O8 P c1c(c2c([n....
22 1V48 Ki = 16 nM HA1 C10 H14 F2 N5 O4 P c1nc2c(n1C....
23 1A9Q - HPA C5 H4 N4 O c1[nH]c2c(....
24 3FUC Kd = 190 pM 9D9 n/a n/a
25 1A9R - HPA C5 H4 N4 O c1[nH]c2c(....
26 1LV8 Kd = 3.5 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
27 1FXU - GU7 C10 H16 N6 O3 c1nc2c(n1C....
28 4EAR - IM5 C12 H17 N5 O3 c1c(c2c([n....
29 5ETJ Kd = 66 pM IM5 C12 H17 N5 O3 c1c(c2c([n....
30 4EB8 - IM5 C12 H17 N5 O3 c1c(c2c([n....
50% Homology Family (44)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2ON6 Ki = 172 nM IMH C11 H14 N4 O4 c1c(c2c([n....
2 2A0Y Ki = 900 pM DIH C12 H17 N4 O3 c1c(c2c([n....
3 1RR6 - IMH C11 H14 N4 O4 c1c(c2c([n....
4 2A0X Ki = 950 pM DIH C12 H17 N4 O3 c1c(c2c([n....
5 3GB9 - A2F C5 H4 F N5 c1[nH]c2c(....
6 1RT9 - IMH C11 H14 N4 O4 c1c(c2c([n....
7 5UGF - IM5 C12 H17 N5 O3 c1c(c2c([n....
8 3BGS Ki = 380 pM DIH C12 H17 N4 O3 c1c(c2c([n....
9 1RSZ - DIH C12 H17 N4 O3 c1c(c2c([n....
10 2A0W Ki = 270 pM DIH C12 H17 N4 O3 c1c(c2c([n....
11 1B8O Ki = 23 pM IMH C11 H14 N4 O4 c1c(c2c([n....
12 1A9T - R1P C5 H11 O8 P C([C@@H]1[....
13 1VFN Ki = 2.5 uM HPA C5 H4 N4 O c1[nH]c2c(....
14 2QPL ic50 = 18.9 uM BTY C6 H7 N5 O Cc1cc2n(n1....
15 2AI1 ic50 = 300 nM P1G C12 H16 N5 O8 P c1nc2c(n1[....
16 1B8N Ki = 30 pM IMG C11 H15 N5 O4 c1c(c2c([n....
17 1A9S - NOS C10 H12 N4 O5 c1nc2c(n1[....
18 2AI3 ic50 = 5000 nM P2G C11 H14 N5 O8 P c1nc2c(n1[....
19 1LVU Kd = 4.8 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
20 1A9P - 9DI C11 H13 N3 O5 c1c(c2c([n....
21 2AI2 ic50 = 30 nM P1D C13 H16 N3 O8 P c1c(c2c([n....
22 1V48 Ki = 16 nM HA1 C10 H14 F2 N5 O4 P c1nc2c(n1C....
23 1A9Q - HPA C5 H4 N4 O c1[nH]c2c(....
24 3FUC Kd = 190 pM 9D9 n/a n/a
25 1A9R - HPA C5 H4 N4 O c1[nH]c2c(....
26 1LV8 Kd = 3.5 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
27 1FXU - GU7 C10 H16 N6 O3 c1nc2c(n1C....
28 5IFK - HPA C5 H4 N4 O c1[nH]c2c(....
29 5TBT - CTN C9 H13 N3 O5 C1=CN(C(=O....
30 5TBU - HPA C5 H4 N4 O c1[nH]c2c(....
31 5TBS - ADE C5 H5 N5 c1[nH]c2c(....
32 4EAR - IM5 C12 H17 N5 O3 c1c(c2c([n....
33 5ETJ Kd = 66 pM IM5 C12 H17 N5 O3 c1c(c2c([n....
34 4EB8 - IM5 C12 H17 N5 O3 c1c(c2c([n....
35 2P4S Kd = 0.42 nM DIH C12 H17 N4 O3 c1c(c2c([n....
36 3FB1 - R1P C5 H11 O8 P C([C@@H]1[....
37 3E9R - ADE C5 H5 N5 c1[nH]c2c(....
38 3E0Q - JFD C4 H4 Br N3 O2 C1(=C(NC(=....
39 3FNQ - HPA C5 H4 N4 O c1[nH]c2c(....
40 3FAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
41 3IEX - GMP C10 H13 N5 O5 c1nc2c(n1[....
42 3DJF ic50 = 0.8 uM BC3 C12 H11 N5 O c1cc(cnc1)....
43 3F8W - ADN C10 H13 N5 O4 c1nc(c2c(n....
44 1VMK - GUN C5 H5 N5 O c1[nH]c2c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P1G; Similar ligands found: 72
No: Ligand ECFP6 Tc MDL keys Tc
1 P1G 1 1
2 P2G 0.721519 0.986111
3 SGP 0.6 0.896104
4 GMP 0.5625 0.805195
5 3GP 0.55814 0.92
6 2GP 0.55814 0.907895
7 G 0.545455 0.883117
8 5GP 0.545455 0.883117
9 GPX 0.520408 0.92
10 GDP 0.516129 0.871795
11 GP2 0.516129 0.8625
12 GCP 0.510417 0.873418
13 GP3 0.505376 0.85
14 GTP 0.5 0.871795
15 GNH 0.494737 0.860759
16 GPG 0.490196 0.8625
17 GNP 0.489796 0.85
18 G3D 0.489796 0.883117
19 9GM 0.489796 0.85
20 G2P 0.489796 0.8625
21 GMV 0.484536 0.85
22 DG 0.483516 0.884615
23 DGP 0.483516 0.884615
24 G4P 0.48 0.883117
25 GAV 0.48 0.839506
26 G1R 0.479592 0.884615
27 GSP 0.474747 0.829268
28 GH3 0.47 0.896104
29 ALF 5GP 0.469388 0.797619
30 DGI 0.46875 0.873418
31 G2R 0.466019 0.8625
32 0O2 0.461538 0.883117
33 GDD 0.457944 0.886076
34 GDC 0.457944 0.886076
35 GKE 0.457944 0.886076
36 DGT 0.45 0.873418
37 G3A 0.449541 0.85
38 KB7 0.44898 0.780488
39 G5P 0.445455 0.85
40 Y9Z 0.444444 0.833333
41 GDP ALF 0.442308 0.797619
42 GDP AF3 0.442308 0.797619
43 ALF GDP 0.442308 0.797619
44 YGP 0.435185 0.809524
45 GCP G 0.429907 0.87013
46 GKD 0.428571 0.886076
47 U2G 0.42735 0.841463
48 GDR 0.427273 0.8625
49 GTG 0.427273 0.819277
50 G G 0.427273 0.85
51 GFB 0.427273 0.8625
52 G U 0.423729 0.829268
53 6CK 0.423423 0.841463
54 DG DG 0.420561 0.841463
55 KBD 0.420561 0.780488
56 CG2 0.420168 0.841463
57 GPC 0.418033 0.811765
58 G C 0.416667 0.829268
59 JB2 0.415929 0.8625
60 BGO 0.415254 0.851852
61 35G 0.414141 0.881579
62 C2E 0.414141 0.87013
63 PCG 0.414141 0.881579
64 G A A A 0.413223 0.85
65 GPD 0.412281 0.853659
66 GDX 0.412281 0.873418
67 5GP 5GP 0.41 0.857143
68 3ZE 0.408163 0.835443
69 GDP 7MG 0.40708 0.817073
70 JB3 0.40678 0.851852
71 KBJ 0.405405 0.77381
72 A G 0.401639 0.8375
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1B8O; Ligand: IMH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1b8o.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1B8O; Ligand: IMH; 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: 1b8o.bio2) has 46 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1B8O; Ligand: IMH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1b8o.bio2) has 46 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1B8O; Ligand: IMH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1b8o.bio2) has 46 residues
No: Leader PDB Ligand Sequence Similarity
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