Receptor
PDB id Resolution Class Description Source Keywords
1B8N 2 Å EC: 2.4.2.1 PURINE NUCLEOSIDE PHOSPHORYLASE BOS TAURUS PENTOSYLTRANSFERASE PURINE NUCLEOSIDE PHOSPHORYLASE TRANSF
Ref.: ATOMIC DISSECTION OF THE HYDROGEN BOND NETWORK FOR TRANSITION-STATE ANALOGUE BINDING TO PURINE NUCLEOS PHOSPHORYLASE BIOCHEMISTRY V. 41 14489 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IMG A:600;
Valid;
none;
Ki = 30 pM
281.268 C11 H15 N5 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 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 C11 H15 F2 N4 O4 P c1c(c2c([n....
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 C11 H15 F2 N4 O4 P c1c(c2c([n....
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 C11 H15 F2 N4 O4 P c1c(c2c([n....
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 Ki = 0.31 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 (2D)
Ligand no: 1; Ligand: IMG; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 IMG 1 1
2 IMU 0.685714 0.857143
3 UA2 0.4 0.793651
Similar Ligands (3D)
Ligand no: 1; Ligand: IMG; Similar ligands found: 132
No: Ligand Similarity coefficient
1 GMP 0.9977
2 IMH 0.9826
3 ADN 0.9808
4 9DI 0.9795
5 NOS 0.9779
6 CL9 0.9737
7 GNG 0.9736
8 4UO 0.9701
9 FMC 0.9681
10 MG7 0.9672
11 TBN 0.9638
12 A 0.9605
13 MDR 0.9583
14 FMB 0.9563
15 MTA 0.9559
16 5N5 0.9551
17 5AD 0.9531
18 3BH 0.9521
19 2FA 0.9510
20 1DA 0.9509
21 5ID 0.9504
22 5FD 0.9492
23 3D1 0.9485
24 MTM 0.9463
25 NWW 0.9440
26 SNI 0.9433
27 CDY 0.9418
28 Y3J 0.9413
29 5F1 0.9411
30 A4D 0.9407
31 AFX 0.9377
32 MTP 0.9369
33 5CD 0.9360
34 THM 0.9358
35 PRH 0.9356
36 8OX 0.9348
37 6MD 0.9348
38 MTH 0.9341
39 5BT 0.9330
40 8HG 0.9315
41 5UD 0.9310
42 HPR 0.9283
43 FTU 0.9278
44 3AD 0.9274
45 6CR 0.9273
46 5I5 0.9269
47 FM1 0.9257
48 DCF 0.9251
49 CFE 0.9250
50 RAB 0.9238
51 EKH 0.9230
52 NOC 0.9223
53 7D7 0.9221
54 TAL 0.9220
55 PUR 0.9213
56 0DN 0.9207
57 FM2 0.9187
58 DBM 0.9182
59 5NB 0.9172
60 MCY 0.9152
61 2FD 0.9152
62 ARJ 0.9148
63 Z8B 0.9138
64 7CI 0.9119
65 IM5 0.9114
66 13A 0.9112
67 ID2 0.9096
68 XYA 0.9096
69 XTS 0.9081
70 MTI 0.9078
71 5MD 0.9055
72 NEO 0.9046
73 B86 0.9045
74 GA2 0.9023
75 SGP 0.9020
76 3L1 0.9003
77 3DT 0.8997
78 URI 0.8995
79 CC5 0.8989
80 26A 0.8983
81 RPP 0.8981
82 HO4 0.8978
83 KF5 0.8919
84 TO1 0.8913
85 LLT 0.8908
86 PE2 0.8903
87 SA0 0.8900
88 SGV 0.8897
89 H4B 0.8880
90 2TU 0.8865
91 DUR 0.8854
92 9UL 0.8843
93 38B 0.8840
94 AC2 0.8838
95 TR7 0.8832
96 5F7 0.8826
97 AOJ 0.8818
98 CTE 0.8816
99 ZJB 0.8813
100 XYP AHR 0.8812
101 NEU 0.8797
102 ACE TRP 0.8786
103 DIH 0.8784
104 DCZ 0.8784
105 BVD 0.8752
106 TRP 0.8747
107 NWD 0.8743
108 X2M 0.8721
109 CPW 0.8690
110 MPU 0.8682
111 NQ7 0.8682
112 THU 0.8674
113 X29 0.8671
114 BC3 0.8669
115 3Y7 0.8662
116 RE4 0.8662
117 PVK 0.8657
118 DBQ 0.8644
119 96Z 0.8641
120 88R 0.8640
121 145 0.8637
122 ID8 0.8636
123 6J3 0.8629
124 8OG 0.8616
125 4P8 0.8603
126 LTN 0.8593
127 ZIQ 0.8588
128 B1T 0.8577
129 0GA 0.8542
130 Z16 0.8533
131 2UD 0.8529
132 NIY 0.8527
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 48 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 48 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 48 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 48 residues
No: Leader PDB Ligand Sequence Similarity
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