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 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(n1[....
4 1A9T - R1P C5 H11 O8 P C([C@@H]1[....
5 1LVU Kd = 4.8 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
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(n1[....
14 1A9R - HPA C5 H4 N4 O c1[nH]c2c(....
15 1LV8 Kd = 3.5 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
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 C1[C@@H]([....
3 2A0Y Ki = 900 pM DIH C12 H19 N4 O3 C1[C@@H]([....
4 1RR6 - IMH C11 H14 N4 O4 c1c(c2c([n....
5 1RSZ - DIH C12 H19 N4 O3 C1[C@@H]([....
6 2A0X Ki = 950 pM DIH C12 H19 N4 O3 C1[C@@H]([....
7 2A0W Ki = 270 pM DIH C12 H19 N4 O3 C1[C@@H]([....
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(n1[....
15 1A9T - R1P C5 H11 O8 P C([C@@H]1[....
16 1LVU Kd = 4.8 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
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(n1[....
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 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 C1[C@@H]([....
3 2A0Y Ki = 900 pM DIH C12 H19 N4 O3 C1[C@@H]([....
4 1RR6 - IMH C11 H14 N4 O4 c1c(c2c([n....
5 1RSZ - DIH C12 H19 N4 O3 C1[C@@H]([....
6 2A0X Ki = 950 pM DIH C12 H19 N4 O3 C1[C@@H]([....
7 2A0W Ki = 270 pM DIH C12 H19 N4 O3 C1[C@@H]([....
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(n1[....
15 1A9T - R1P C5 H11 O8 P C([C@@H]1[....
16 1LVU Kd = 4.8 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
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(n1[....
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 1B8N Ki = 30 pM IMG C11 H15 N5 O4 c1c(c2c([n....
29 2P4S Kd = 0.42 nM DIH C12 H19 N4 O3 C1[C@@H]([....
30 3FB1 - R1P C5 H11 O8 P C([C@@H]1[....
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(n1[....
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: 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 Binding Sites
Pocket no: 1; Query (leader) PDB : 1B8O; Ligand: IMH; Similar sites found: 157
This union binding pocket (no: 1) in the query (biounit: 1b8o.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1B8O IMH 2.441e-17 1
2 3DJF BC3 8.474e-12 0.74236
3 4EAR IM5 1.401e-13 0.73268
4 1G2O IMH 4.409e-12 0.68415
5 2P4S DIH 7.364e-12 0.66373
6 2A0W DIH 2.342e-06 0.59016
7 2A8Y MTA 1.863e-08 0.58879
8 1VMK GUN 1.198e-10 0.52807
9 4QAR ADE 8.395e-07 0.50138
10 1ODJ GMP 9.688e-07 0.49514
11 1ZOS MTM 4.686e-06 0.49021
12 4F3C BIG 7.469e-05 0.48391
13 1JE1 GMP 0.0001908 0.48184
14 3DP9 BIG 5.326e-06 0.481
15 4BMX ADE 1.016e-05 0.48062
16 3LGS ADE 9.392e-06 0.47087
17 1C3X 8IG 4.012e-09 0.44883
18 3BJE R1P 8.226e-05 0.44496
19 1U1F 183 0.00858 0.4228
20 3BL6 FMC 0.006029 0.4204
21 4FFS BIG 0.0105 0.41708
22 1A69 FMB 0.02533 0.41388
23 1NW4 IMH 0.0005206 0.40672
24 3EUF BAU 0.0008996 0.40221
25 1K27 MTM 0.03609 0.40005
26 3QPB R1P 0.001799 0.39784
27 4MFL GHP 0.0306 0.39567
28 3U2U UDP 0.01338 0.39316
29 3FSM 2NC 0.02111 0.39293
30 3KVY R2B 0.0004572 0.39196
31 1VHW ADN 0.0003691 0.39121
32 2RCU BUJ 0.04875 0.38774
33 3UCB 017 0.03719 0.38672
34 1U1I NAD 0.01901 0.38657
35 1SMR PIV 0.02991 0.38511
36 2E5V FAD 0.04004 0.38342
37 2IHK CSF 0.02546 0.38237
38 3FRK TQP 0.03226 0.37911
39 1IDA 0PO 0.036 0.3782
40 2B4Q NAP 0.03299 0.37746
41 3IU9 T07 0.04266 0.37606
42 4CE5 PDG 0.01175 0.37489
43 4ONC 40B 0.03716 0.37394
44 2HF9 GSP 0.02993 0.3739
45 4DPL NAP 0.03667 0.37288
46 1Z6Z NAP 0.04492 0.37278
47 4MSG 2C6 0.03912 0.37166
48 3U40 ADN 0.0007876 0.37052
49 3ZIU LSS 0.03321 0.37049
50 3UZO GLU 0.04073 0.36956
51 4L0T 1V0 0.01983 0.36887
52 2NVA PL2 0.03344 0.36882
53 2OQ2 A3P 0.01795 0.36772
54 4D8N 0HM 0.03478 0.36492
55 3FV1 DYH 0.0388 0.36096
56 1JS3 PLP 0.03915 0.35945
57 1JNQ EGT 0.01977 0.35941
58 2BOS GLA 0.02431 0.35873
59 1Z4O GL1 0.04469 0.35811
60 2JLD ALA 0.0007481 0.35794
61 4FZV SAM 0.03384 0.3579
62 2EJU SAH 0.0325 0.35747
63 4HW3 19G 0.04514 0.35634
64 3SE2 3AB 0.04049 0.35601
65 3EQ9 X97 0.03585 0.3537
66 4IVB 1J5 0.0277 0.35292
67 3HL4 CDC 0.0465 0.35214
68 1JN2 SFP 0.02287 0.35205
69 3T7S SAM 0.04746 0.3517
70 1PZM 5GP 0.01319 0.35169
71 4ORK GDP 0.02523 0.35146
72 1QS8 IVA 0.04515 0.35132
73 2AUY NAG 0.02705 0.35051
74 1LOF MAN 0.0219 0.35009
75 1BZY IMU 0.0392 0.34977
76 1OJ4 ANP 0.03668 0.3492
77 2PX6 DH9 0.04343 0.34896
78 2RDE C2E 0.03732 0.34774
79 2YGM GLA 0.01538 0.34736
80 3G2O SAM 0.04326 0.3472
81 3A8W ATP 0.04905 0.34703
82 4BG4 ADP 0.0461 0.34701
83 2PHT MAN 0.01547 0.34684
84 2OGA PGU 0.04888 0.34639
85 1CT9 AMP 0.02732 0.34478
86 4K77 1Q4 0.02748 0.34475
87 2IV3 UDP 0.03967 0.34422
88 4HWT 1B2 0.04886 0.34362
89 1KK8 BEF 0.04803 0.34309
90 2ZIF SAM 0.04421 0.34109
91 1V59 NAD 0.04196 0.34109
92 1KYQ NAD 0.03618 0.34041
93 3F4F UMP 0.04177 0.33959
94 4ITH RCM 0.04813 0.33956
95 1R4W GSH 0.03057 0.33882
96 1ZY5 ANP 0.0323 0.33736
97 4ISS TAR 0.008342 0.33731
98 1JWY ADP 0.03998 0.33718
99 2GMP NAG 0.01065 0.33697
100 2DKD NG1 0.04543 0.33668
101 4BWL MN9 0.02108 0.33643
102 1NE7 AGP 0.03664 0.33626
103 2POC BG6 0.0293 0.3352
104 2XAU ADP 0.03541 0.33474
105 2PZE ATP 0.008904 0.33459
106 2WR9 MAN 0.01818 0.33382
107 4GIM PSU 0.01875 0.33366
108 4MN7 SME 0.03557 0.3334
109 1Y0Y L2O 0.04823 0.3332
110 1B7T ADP 0.04783 0.33246
111 3B5J 12D 0.03653 0.33213
112 2GMM MAN 0.006751 0.33167
113 3NHB ADP 0.02902 0.33119
114 1Q8O MAN 0.02648 0.33094
115 2WR9 MAN 0.02358 0.33043
116 2IT5 MAN 0.04958 0.32845
117 1I1E DM2 0.02233 0.32835
118 4NZF ARB 0.03658 0.32713
119 1C1D PHE 0.03925 0.32666
120 4RDN 6MD 0.04784 0.32653
121 2D2F ADP 0.006704 0.3251
122 2E3T URC 0.02268 0.32377
123 3LRE ADP 0.02549 0.32315
124 2PEL LBT 0.03774 0.3229
125 1JJ7 ADP 0.03697 0.32284
126 2BQP GLC 0.00652 0.32191
127 2CBZ ATP 0.02712 0.32168
128 1U1J MET 0.02524 0.3207
129 1S3K FUC 0.03529 0.32065
130 3MWE TLA 0.02643 0.32062
131 3PUN FUC 0.03594 0.31892
132 3BY9 SIN 0.02895 0.31875
133 1ZPL MAG 0.02399 0.31851
134 3W21 AKG 0.04368 0.31531
135 3B9Q MLI 0.006942 0.31472
136 2GUE NAG 0.001377 0.31432
137 3BY8 MLT 0.01747 0.31428
138 2OG2 MLI 0.008334 0.31361
139 3K8X B89 0.01901 0.31351
140 1VPD TLA 0.01424 0.31309
141 4J6W CTP 0.04601 0.3126
142 2WHX ADP 0.02883 0.31198
143 2AWN ADP 0.02587 0.31027
144 1GPM AMP 0.02833 0.30914
145 3WH2 FLC 0.03169 0.3085
146 3VY6 BGC 0.005629 0.30745
147 4JYM KKN 0.02752 0.3071
148 1VRP IOM 0.04932 0.3064
149 1W6O LAT 0.04187 0.30538
150 2OUA AES 0.01355 0.30537
151 1GZW GAL 0.04294 0.30445
152 3BF8 MLA 0.03133 0.30416
153 3PFF TLA 0.01107 0.3041
154 1W6P NDG 0.03461 0.30049
155 2HO2 PRO 0.03751 0.29747
156 4JCA CIT 0.03794 0.29014
157 4UP5 94W 0.03755 0.2696
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