Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IMH A:600;
Valid;
none;
Ki = 23 pM
266.253 C11 H14 N4 O4 c1c(c...
MG A:598;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
PO4 A:599;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
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 15 families.
1 1A9S - NOS C10 H12 N4 O5 c1nc2c(c(n....
2 1B8O Ki = 23 pM IMH C11 H14 N4 O4 c1c(c2c([n....
3 2AI3 ic50 = 5000 nM P2G C11 H14 N5 O8 P c1nc2c(n1C....
4 1A9T - R1P C5 H11 O8 P C(C1C(C(C(....
5 1LVU Kd = 4.8 uM 9PP C9 H13 N6 O4 P CC(Cn1cnc2....
6 1A9P - 9DI C11 H13 N3 O5 c1c(c2c([n....
7 1VFN Ki = 2.5 uM HPA C5 H4 N4 O c1[nH]c2c(....
8 2AI2 ic50 = 30 nM P1D C13 H16 N3 O8 P c1c(c2c([n....
9 2QPL ic50 = 18.9 uM BTY C6 H7 N5 O Cc1cc2n(n1....
10 1V48 Ki = 16 nM HA1 C10 H14 F2 N5 O4 P c1nc2c(n1C....
11 1A9Q - HPA C5 H4 N4 O c1[nH]c2c(....
12 3FUC Kd = 190 pM 9D9 9DG n/a n/a
13 2AI1 ic50 = 300 nM P1G C12 H16 N5 O8 P c1nc2c(n1C....
14 1A9R - HPA C5 H4 N4 O c1[nH]c2c(....
15 1LV8 Kd = 3.5 uM 9PP C9 H13 N6 O4 P CC(Cn1cnc2....
16 1FXU - GU7 C10 H16 N6 O3 c1nc2c(n1C....
17 1B8N Ki = 30 pM IMG C11 H15 N5 O4 c1c(c2c([n....
70% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2ON6 Ki = 172 nM IMH C11 H14 N4 O4 c1c(c2c([n....
2 3BGS Ki = 380 pM DIH C12 H19 N4 O3 C1C(C(C[NH....
3 2A0Y Ki = 900 pM DIH C12 H19 N4 O3 C1C(C(C[NH....
4 1RR6 - IMH C11 H14 N4 O4 c1c(c2c([n....
5 1RSZ - DIH C12 H19 N4 O3 C1C(C(C[NH....
6 2A0X Ki = 950 pM DIH C12 H19 N4 O3 C1C(C(C[NH....
7 2A0W Ki = 270 pM DIH C12 H19 N4 O3 C1C(C(C[NH....
8 3GB9 - A2F C5 H4 F N5 c1[nH]c2c(....
9 1RT9 - IMH C11 H14 N4 O4 c1c(c2c([n....
10 4EAR - IM5 C12 H17 N5 O3 c1c(c2c([n....
11 4EB8 - IM5 C12 H17 N5 O3 c1c(c2c([n....
12 1A9S - NOS C10 H12 N4 O5 c1nc2c(c(n....
13 1B8O Ki = 23 pM IMH C11 H14 N4 O4 c1c(c2c([n....
14 2AI3 ic50 = 5000 nM P2G C11 H14 N5 O8 P c1nc2c(n1C....
15 1A9T - R1P C5 H11 O8 P C(C1C(C(C(....
16 1LVU Kd = 4.8 uM 9PP C9 H13 N6 O4 P CC(Cn1cnc2....
17 1A9P - 9DI C11 H13 N3 O5 c1c(c2c([n....
18 1VFN Ki = 2.5 uM HPA C5 H4 N4 O c1[nH]c2c(....
19 2AI2 ic50 = 30 nM P1D C13 H16 N3 O8 P c1c(c2c([n....
20 2QPL ic50 = 18.9 uM BTY C6 H7 N5 O Cc1cc2n(n1....
21 1V48 Ki = 16 nM HA1 C10 H14 F2 N5 O4 P c1nc2c(n1C....
22 1A9Q - HPA C5 H4 N4 O c1[nH]c2c(....
23 3FUC Kd = 190 pM 9D9 9DG n/a n/a
24 2AI1 ic50 = 300 nM P1G C12 H16 N5 O8 P c1nc2c(n1C....
25 1A9R - HPA C5 H4 N4 O c1[nH]c2c(....
26 1LV8 Kd = 3.5 uM 9PP C9 H13 N6 O4 P CC(Cn1cnc2....
27 1FXU - GU7 C10 H16 N6 O3 c1nc2c(n1C....
28 1B8N Ki = 30 pM IMG C11 H15 N5 O4 c1c(c2c([n....
50% Homology Family (38)
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 3BGS Ki = 380 pM DIH C12 H19 N4 O3 C1C(C(C[NH....
3 2A0Y Ki = 900 pM DIH C12 H19 N4 O3 C1C(C(C[NH....
4 1RR6 - IMH C11 H14 N4 O4 c1c(c2c([n....
5 1RSZ - DIH C12 H19 N4 O3 C1C(C(C[NH....
6 2A0X Ki = 950 pM DIH C12 H19 N4 O3 C1C(C(C[NH....
7 2A0W Ki = 270 pM DIH C12 H19 N4 O3 C1C(C(C[NH....
8 3GB9 - A2F C5 H4 F N5 c1[nH]c2c(....
9 1RT9 - IMH C11 H14 N4 O4 c1c(c2c([n....
10 4EAR - IM5 C12 H17 N5 O3 c1c(c2c([n....
11 4EB8 - IM5 C12 H17 N5 O3 c1c(c2c([n....
12 1A9S - NOS C10 H12 N4 O5 c1nc2c(c(n....
13 1B8O Ki = 23 pM IMH C11 H14 N4 O4 c1c(c2c([n....
14 2AI3 ic50 = 5000 nM P2G C11 H14 N5 O8 P c1nc2c(n1C....
15 1A9T - R1P C5 H11 O8 P C(C1C(C(C(....
16 1LVU Kd = 4.8 uM 9PP C9 H13 N6 O4 P CC(Cn1cnc2....
17 1A9P - 9DI C11 H13 N3 O5 c1c(c2c([n....
18 1VFN Ki = 2.5 uM HPA C5 H4 N4 O c1[nH]c2c(....
19 2AI2 ic50 = 30 nM P1D C13 H16 N3 O8 P c1c(c2c([n....
20 2QPL ic50 = 18.9 uM BTY C6 H7 N5 O Cc1cc2n(n1....
21 1V48 Ki = 16 nM HA1 C10 H14 F2 N5 O4 P c1nc2c(n1C....
22 1A9Q - HPA C5 H4 N4 O c1[nH]c2c(....
23 3FUC Kd = 190 pM 9D9 9DG n/a n/a
24 2AI1 ic50 = 300 nM P1G C12 H16 N5 O8 P c1nc2c(n1C....
25 1A9R - HPA C5 H4 N4 O c1[nH]c2c(....
26 1LV8 Kd = 3.5 uM 9PP C9 H13 N6 O4 P CC(Cn1cnc2....
27 1FXU - GU7 C10 H16 N6 O3 c1nc2c(n1C....
28 1B8N Ki = 30 pM IMG C11 H15 N5 O4 c1c(c2c([n....
29 2P4S Kd = 0.42 nM DIH C12 H19 N4 O3 C1C(C(C[NH....
30 3FB1 - R1P C5 H11 O8 P C(C1C(C(C(....
31 3FNQ - HPA C5 H4 N4 O c1[nH]c2c(....
32 3FAZ - NOS C10 H12 N4 O5 c1nc2c(c(n....
33 3E9R - ADE C5 H5 N5 c1[nH]c2c(....
34 3IEX - GMP C10 H13 N5 O5 c1nc2c(n1C....
35 3DJF ic50 = 0.8 uM BC3 C12 H11 N5 O c1cc(cnc1)....
36 3E0Q - JFD C4 H4 Br N3 O2 C1(=C(NC(=....
37 3F8W - ADN C10 H13 N5 O4 c1nc(c2c(n....
38 1VMK - GUN C5 H5 N5 O c1[nH]c2c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IMH; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 IMH 1 1
2 UA2 0.645161 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1B8O; Ligand: IMH; Similar sites found: 63
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)
1 1C3X 8IG 0.000000173 0.68976
2 1K27 MTM 0.000000005727 0.67156
3 3LGS ADE 0.0000004972 0.66355
4 2A8Y MTA 0.00000001111 0.65905
5 2A8Y MTA 0.00000001188 0.6578
6 3LGS SAH 0.000003442 0.58551
7 4QAR ADE 0.00000355 0.57718
8 4GLJ RHB 0.000001416 0.56755
9 1ODJ GMP 0.000006259 0.56552
10 1ZOS MTM 0.00001253 0.54455
11 1ZOS MTM 0.000009999 0.54264
12 1ZOS MTM 0.00001042 0.54182
13 3LGS SAH 0.00001895 0.5242
14 3LGS ADE 0.00001895 0.5242
15 4FFS BIG 0.00004725 0.48694
16 3DP9 BIG 0.00007014 0.48438
17 4F3C BIG 0.00005727 0.47917
18 2GUE NAG 0.001766 0.47279
19 3BL6 FMC 0.00002464 0.45458
20 4BMX ADE 0.00003209 0.45281
21 3EUF BAU 0.001514 0.45266
22 1JE1 GMP 0.0005932 0.44554
23 3EUF BAU 0.001962 0.44292
24 2WPB ZZI 0.006369 0.44102
25 1LCF OXL 0.00902 0.43598
26 3P0F BAU 0.003032 0.43416
27 4FK7 P34 0.01556 0.42922
28 1Q8Q MAN MMA 0.01438 0.42529
29 3M58 SAH 0.0116 0.4185
30 2IVD ACJ 0.009614 0.41845
31 1LOF MAN MAN NAG 0.01986 0.41536
32 2GMP NAG MAN 0.01632 0.4152
33 2GMM MAN MAN 0.01527 0.4146
34 2C5S AMP 0.01786 0.41318
35 3BGD SAH 0.005204 0.41255
36 2GMP NAG MAN 0.02103 0.41137
37 1U1F 183 0.01062 0.41012
38 4IMG NGF 0.006067 0.40965
39 2Z9I GLY ALA THR VAL 0.03387 0.40951
40 2IZ1 ATR 0.02743 0.40937
41 4AG5 ADP 0.02797 0.40832
42 2BQP GLC 0.0211 0.40753
43 2XFE GAL GAL 0.02267 0.40694
44 1BGV GLU 0.02933 0.40689
45 4K77 1Q4 0.02399 0.4066
46 1QO0 BMD 0.03138 0.40599
47 2PHF MAN MAN BMA MAN 0.02511 0.40558
48 4HY1 19X 0.01815 0.405
49 4Q3F TLA 0.03506 0.40452
50 3FW3 GLC 0.02335 0.40412
51 2OG2 MLI 0.0105 0.40397
52 3KO0 TFP 0.03386 0.40335
53 3LRE ADP 0.03226 0.40331
54 3LRE ADP 0.03226 0.40331
55 1Q8S MAN MMA 0.03558 0.40213
56 4KBA 1QM 0.02087 0.40202
57 2QHV OC9 0.02985 0.40171
58 3ZX4 2M8 0.02126 0.40164
59 2ZC0 PMP 0.01288 0.40162
60 2V73 SIA 0.0237 0.40121
61 3PFF TLA 0.03817 0.40075
62 3PFF TLA 0.03817 0.40075
63 2PHR MAN MAN 0.03756 0.40044
Pocket No.: 2; Query (leader) PDB : 1B8O; Ligand: IMH; Similar sites found: 63
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)
1 1C3X 8IG 0.000000173 0.68976
2 1K27 MTM 0.000000005727 0.67156
3 3LGS ADE 0.0000004972 0.66355
4 2A8Y MTA 0.00000001111 0.65905
5 2A8Y MTA 0.00000001188 0.6578
6 3LGS SAH 0.000003442 0.58551
7 4QAR ADE 0.00000355 0.57718
8 4GLJ RHB 0.000001416 0.56755
9 1ODJ GMP 0.000006259 0.56552
10 1ZOS MTM 0.00001253 0.54455
11 1ZOS MTM 0.000009999 0.54264
12 1ZOS MTM 0.00001042 0.54182
13 3LGS SAH 0.00001895 0.5242
14 3LGS ADE 0.00001895 0.5242
15 4FFS BIG 0.00004725 0.48694
16 3DP9 BIG 0.00007014 0.48438
17 4F3C BIG 0.00005727 0.47917
18 2GUE NAG 0.001766 0.47279
19 3BL6 FMC 0.00002464 0.45458
20 4BMX ADE 0.00003209 0.45281
21 3EUF BAU 0.001514 0.45266
22 1JE1 GMP 0.0005932 0.44554
23 3EUF BAU 0.001962 0.44292
24 2WPB ZZI 0.006369 0.44102
25 1LCF OXL 0.00902 0.43598
26 3P0F BAU 0.003032 0.43416
27 4FK7 P34 0.01556 0.42922
28 1Q8Q MAN MMA 0.01438 0.42529
29 3M58 SAH 0.0116 0.4185
30 2IVD ACJ 0.009614 0.41845
31 1LOF MAN MAN NAG 0.01986 0.41536
32 2GMP NAG MAN 0.01632 0.4152
33 2GMM MAN MAN 0.01527 0.4146
34 2C5S AMP 0.01786 0.41318
35 3BGD SAH 0.005204 0.41255
36 2GMP NAG MAN 0.02103 0.41137
37 1U1F 183 0.01062 0.41012
38 4IMG NGF 0.006067 0.40965
39 2Z9I GLY ALA THR VAL 0.03387 0.40951
40 2IZ1 ATR 0.02743 0.40937
41 4AG5 ADP 0.02797 0.40832
42 2BQP GLC 0.0211 0.40753
43 2XFE GAL GAL 0.02267 0.40694
44 1BGV GLU 0.02933 0.40689
45 4K77 1Q4 0.02399 0.4066
46 1QO0 BMD 0.03138 0.40599
47 2PHF MAN MAN BMA MAN 0.02511 0.40558
48 4HY1 19X 0.01815 0.405
49 4Q3F TLA 0.03506 0.40452
50 3FW3 GLC 0.02335 0.40412
51 2OG2 MLI 0.0105 0.40397
52 3KO0 TFP 0.03386 0.40335
53 3LRE ADP 0.03226 0.40331
54 3LRE ADP 0.03226 0.40331
55 1Q8S MAN MMA 0.03558 0.40213
56 4KBA 1QM 0.02087 0.40202
57 2QHV OC9 0.02985 0.40171
58 3ZX4 2M8 0.02126 0.40164
59 2ZC0 PMP 0.01288 0.40162
60 2V73 SIA 0.0237 0.40121
61 3PFF TLA 0.03817 0.40075
62 3PFF TLA 0.03817 0.40075
63 2PHR MAN MAN 0.03756 0.40044
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