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 16 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 9DG 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 H19 N4 O3 C1[C@@H]([....
3 1RR6 - IMH C11 H14 N4 O4 c1c(c2c([n....
4 2A0X Ki = 950 pM DIH C12 H19 N4 O3 C1[C@@H]([....
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 H19 N4 O3 C1[C@@H]([....
9 1RSZ - DIH C12 H19 N4 O3 C1[C@@H]([....
10 2A0W Ki = 270 pM DIH C12 H19 N4 O3 C1[C@@H]([....
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 9DG 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 (41)
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 H19 N4 O3 C1[C@@H]([....
3 1RR6 - IMH C11 H14 N4 O4 c1c(c2c([n....
4 2A0X Ki = 950 pM DIH C12 H19 N4 O3 C1[C@@H]([....
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 H19 N4 O3 C1[C@@H]([....
9 1RSZ - DIH C12 H19 N4 O3 C1[C@@H]([....
10 2A0W Ki = 270 pM DIH C12 H19 N4 O3 C1[C@@H]([....
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 9DG 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 4EAR - IM5 C12 H17 N5 O3 c1c(c2c([n....
30 5ETJ Kd = 66 pM IM5 C12 H17 N5 O3 c1c(c2c([n....
31 4EB8 - IM5 C12 H17 N5 O3 c1c(c2c([n....
32 2P4S Kd = 0.42 nM DIH C12 H19 N4 O3 C1[C@@H]([....
33 3FB1 - R1P C5 H11 O8 P C([C@@H]1[....
34 3E9R - ADE C5 H5 N5 c1[nH]c2c(....
35 3E0Q - JFD C4 H4 Br N3 O2 C1(=C(NC(=....
36 3FNQ - HPA C5 H4 N4 O c1[nH]c2c(....
37 3FAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
38 3IEX - GMP C10 H13 N5 O5 c1nc2c(n1[....
39 3DJF ic50 = 0.8 uM BC3 C12 H11 N5 O c1cc(cnc1)....
40 3F8W - ADN C10 H13 N5 O4 c1nc(c2c(n....
41 1VMK - GUN C5 H5 N5 O c1[nH]c2c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P1G; Similar ligands found: 70
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 2GP 0.55814 0.907895
6 3GP 0.55814 0.92
7 G 0.545455 0.883117
8 5GP 0.545455 0.883117
9 GPX 0.520408 0.92
10 GP2 0.516129 0.8625
11 GDP 0.516129 0.871795
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 G2P 0.489796 0.8625
20 GMV 0.484536 0.85
21 DGP 0.483516 0.884615
22 DG 0.483516 0.884615
23 GAV 0.48 0.839506
24 G4P 0.48 0.883117
25 G1R 0.479592 0.884615
26 GSP 0.474747 0.829268
27 GDP MG 0.474227 0.82716
28 GH3 0.47 0.896104
29 GDP BEF 0.469388 0.807229
30 ALF 5GP 0.469388 0.797619
31 DGI 0.46875 0.873418
32 G2R 0.466019 0.8625
33 0O2 0.461538 0.883117
34 GKE 0.457944 0.886076
35 GDD 0.457944 0.886076
36 GDC 0.457944 0.886076
37 BEF GDP 0.455446 0.797619
38 GTP MG 0.455446 0.82716
39 GCP G 0.45098 0.8375
40 DGT 0.45 0.873418
41 G3A 0.449541 0.85
42 G5P 0.445455 0.85
43 Y9Z 0.444444 0.833333
44 G G 0.443396 0.8375
45 GDP ALF 0.442308 0.797619
46 GDP AF3 0.442308 0.797619
47 YGP 0.435185 0.809524
48 GKD 0.428571 0.886076
49 U2G 0.42735 0.841463
50 GDR 0.427273 0.8625
51 GTG 0.427273 0.819277
52 GFB 0.427273 0.8625
53 6CK 0.423423 0.841463
54 DG DG 0.420561 0.841463
55 CG2 0.420168 0.841463
56 GPC 0.418033 0.811765
57 G C 0.416667 0.829268
58 JB2 0.415929 0.8625
59 G G U 0.415929 0.860759
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 GDX 0.412281 0.873418
66 GPD 0.412281 0.853659
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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1B8O; Ligand: IMH; Similar sites found: 52
This union binding pocket(no: 1) in the query (biounit: 1b8o.bio1) has 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3LRE ADP 0.03226 0.40331 1.40845
2 4TXJ THM 0.001959 0.42034 2.11268
3 2Z9I GLY ALA THR VAL 0.03387 0.40951 2.11268
4 2C5S AMP 0.01786 0.41318 2.17918
5 3EUF BAU 0.001514 0.45266 2.46479
6 4QAR ADE 0.00000355 0.46392 2.48756
7 1Q8Q MAN MMA 0.01438 0.42529 2.77778
8 2GMM MAN MAN 0.01527 0.4146 2.77778
9 2GMP NAG MAN 0.02103 0.41137 2.77778
10 2PHF MAN MAN BMA MAN 0.02511 0.40558 2.77778
11 1Q8S MAN MMA 0.03558 0.40213 2.77778
12 2PHR MAN MAN 0.03756 0.40044 2.77778
13 2WPB ZZI 0.006369 0.44102 2.8169
14 1BGV GLU 0.02933 0.40689 2.8169
15 2QHV OC9 0.02985 0.40171 2.85714
16 1JE1 GMP 0.0005932 0.44554 2.9661
17 1LCF OXL 0.00902 0.43598 3.16901
18 2ZC0 PMP 0.01288 0.40162 3.16901
19 3BGD SAH 0.005204 0.41255 3.46154
20 5C5T AKG 0.03104 0.40083 3.50877
21 4HY1 19X 0.01815 0.405 3.52113
22 5TE1 7A2 0.02597 0.40483 4.22535
23 4Q3F TLA 0.03506 0.40452 4.2735
24 4BMX ADE 0.00003209 0.45281 4.78088
25 3ZX4 2M8 0.02126 0.40164 5.01931
26 1QO0 BMD 0.03138 0.40599 5.10204
27 4IMG NGF 0.006067 0.40965 5.28169
28 2IVD ACJ 0.009614 0.41845 5.6338
29 3FW3 GLC 0.02335 0.40412 5.6391
30 3P0F BAU 0.003032 0.43416 5.98592
31 1ZOS MTM 0.00001253 0.54455 6.52174
32 2GUE NAG 0.001766 0.47279 6.55738
33 3LGS SAH 0.00001895 0.5242 6.74157
34 3LGS ADE 0.00001895 0.45804 6.74157
35 1ODJ GMP 0.000006259 0.56552 7.23404
36 5HX1 UMP 0.03502 0.40264 7.24638
37 2IZ1 ATR 0.02743 0.40937 7.74648
38 4AG5 ADP 0.02797 0.40832 7.74648
39 5LFV SIA GAL NAG 0.02899 0.40538 7.74648
40 2OG2 MLI 0.0105 0.40397 7.74648
41 4WKB TDI 0.00004122 0.45983 7.78689
42 3KO0 TFP 0.03386 0.40335 7.92079
43 2XFE GAL GAL 0.02267 0.40694 8.03571
44 2V73 SIA 0.0237 0.40121 8.90052
45 1U1F 183 0.008158 0.41012 10.5469
46 4FK7 P34 0.01556 0.42922 11.3537
47 3BL6 FMC 0.00002464 0.45458 16.087
48 5F7J ADE 0.00000002713 0.56812 31.338
49 2A8Y MTA 0.00000001188 0.6578 34.8148
50 4GLJ RHB 0.000001416 0.56755 39.0845
51 1K27 MTM 0.000000005727 0.67156 44.523
52 1C3X 8IG 0.000000173 0.68976 48.1203
Pocket No.: 2; Query (leader) PDB : 1B8O; Ligand: IMH; 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: 1b8o.bio2) has 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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