Receptor
PDB id Resolution Class Description Source Keywords
1A9P 2.4 Å EC: 2.4.2.1 BOVINE PURINE NUCLEOSIDE PHOSPHORYLASE COMPLEXED WITH 9-DEAZ AND PHOSPHATE BOS TAURUS PENTOSYLTRANSFERASE PURINE NUCLEOSIDE PHOSPHORYLASE
Ref.: CALF SPLEEN PURINE NUCLEOSIDE PHOSPHORYLASE COMPLEX SUBSTRATES AND SUBSTRATE ANALOGUES. BIOCHEMISTRY V. 37 7135 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9DI A:290;
 Valid;
 none;
 submit data
267.238 C11 H13 N3 O5 c1c(c...
PO4 A:291;
 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: 9DI; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 9DI 1 1
2 P1D 0.565789 0.73913
3 FMB 0.492958 0.916667
4 MTI 0.454545 0.78125
5 IRP 0.4375 0.753623
Similar Ligands (3D)
Ligand no: 1; Ligand: 9DI; Similar ligands found: 196
No: Ligand Similarity coefficient
1 IMH 0.9978
2 ADN 0.9971
3 NOS 0.9970
4 FMC 0.9933
5 TBN 0.9929
6 A4D 0.9829
7 A 0.9823
8 1DA 0.9804
9 5AD 0.9800
10 IMG 0.9795
11 MDR 0.9775
12 GMP 0.9768
13 MTA 0.9753
14 PRH 0.9747
15 DBM 0.9737
16 3BH 0.9723
17 3D1 0.9723
18 HPR 0.9712
19 MTM 0.9670
20 SNI 0.9639
21 5N5 0.9624
22 6MD 0.9622
23 8OX 0.9619
24 GNG 0.9617
25 5ID 0.9599
26 MTH 0.9584
27 5CD 0.9549
28 AD3 0.9545
29 3AD 0.9543
30 FTU 0.9529
31 EKH 0.9528
32 TAL 0.9511
33 7D7 0.9509
34 FM1 0.9501
35 RAB 0.9497
36 5FD 0.9485
37 4UO 0.9485
38 THM 0.9483
39 PUR 0.9480
40 CL9 0.9461
41 5I5 0.9458
42 26A 0.9453
43 CFE 0.9446
44 URI 0.9446
45 2FA 0.9435
46 CTN 0.9407
47 5UD 0.9406
48 5NB 0.9402
49 XYA 0.9401
50 MTP 0.9380
51 UA2 0.9370
52 0DN 0.9354
53 FM2 0.9352
54 MCY 0.9350
55 NWW 0.9338
56 MZR 0.9311
57 B86 0.9310
58 5BT 0.9305
59 MG7 0.9298
60 5F1 0.9293
61 DCF 0.9289
62 RPP 0.9272
63 Y3J 0.9261
64 ID2 0.9247
65 DUR 0.9247
66 DCZ 0.9234
67 5MD 0.9228
68 N8M 0.9212
69 I5A 0.9204
70 CC5 0.9183
71 2TU 0.9175
72 3DT 0.9157
73 2FD 0.9155
74 QQY 0.9147
75 8HG 0.9143
76 TO1 0.9135
77 DIH 0.9133
78 5AE 0.9131
79 KF5 0.9127
80 38B 0.9120
81 AFX 0.9096
82 3L1 0.9093
83 6CR 0.9076
84 CTD 0.9071
85 RVD 0.9071
86 7CI 0.9066
87 HO4 0.9062
88 TR7 0.9053
89 IM5 0.9051
90 LLT 0.9048
91 UUA 0.9047
92 NWQ 0.9045
93 THU 0.9025
94 9UL 0.9012
95 ACK 0.9010
96 TRP 0.9009
97 GEO 0.9004
98 HBI 0.9004
99 CDY 0.9001
100 ZJB 0.8986
101 PE2 0.8970
102 RBV 0.8968
103 XTS 0.8967
104 NQ7 0.8961
105 Z8B 0.8958
106 ACE TRP 0.8956
107 QQX 0.8948
108 NOC 0.8944
109 EP4 0.8942
110 BVD 0.8939
111 SGV 0.8939
112 ZIQ 0.8936
113 ARJ 0.8931
114 XIF XYP 0.8920
115 A4V 0.8920
116 NEO 0.8899
117 CTE 0.8896
118 78U 0.8895
119 ZYV 0.8894
120 H4B 0.8891
121 GA2 0.8886
122 5P7 0.8882
123 0GA 0.8878
124 2L2 0.8876
125 SGP 0.8874
126 8DA 0.8872
127 DDU 0.8865
128 5V7 0.8864
129 AMP 0.8859
130 JA3 0.8856
131 AR3 0.8849
132 EAJ 0.8839
133 DNB 0.8833
134 JVQ 0.8828
135 XYP XIF 0.8827
136 96Z 0.8821
137 5JT 0.8802
138 CQW 0.8802
139 NEU 0.8794
140 ZSP 0.8794
141 DBQ 0.8792
142 CWD 0.8783
143 FWD 0.8783
144 X2M 0.8783
145 ALN 0.8782
146 ITW 0.8774
147 4OG 0.8773
148 6J3 0.8771
149 PIR 0.8771
150 DHZ 0.8770
151 MPU 0.8759
152 MEX 0.8758
153 BGC GLC 0.8754
154 NNR 0.8751
155 3Y7 0.8751
156 DTE 0.8749
157 5BX 0.8747
158 ID8 0.8744
159 LVY 0.8731
160 EXL 0.8720
161 EXG 0.8717
162 WS6 0.8712
163 TLF 0.8711
164 EXR 0.8711
165 AC2 0.8709
166 ETV 0.8708
167 ZEA 0.8701
168 LTN 0.8699
169 BDJ 0.8695
170 BRD 0.8691
171 7AP 0.8685
172 SY4 0.8681
173 TIZ 0.8678
174 B5A 0.8675
175 DTR 0.8668
176 LL1 0.8662
177 NIY 0.8656
178 PF1 0.8649
179 E1N 0.8644
180 BC3 0.8640
181 JF8 0.8639
182 X29 0.8623
183 B21 0.8623
184 17C 0.8620
185 X6P 0.8612
186 WVV 0.8612
187 88R 0.8608
188 RR7 GLC 0.8607
189 1ZC 0.8606
190 885 0.8601
191 NIR 0.8599
192 1Q4 0.8586
193 DAH 0.8563
194 BNY 0.8561
195 B1T 0.8559
196 1VK 0.8544
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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