Receptor
PDB id Resolution Class Description Source Keywords
3FB1 2 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF PURINE NUCLEOSIDE PHOSPHORYLASE IN COMP RIBOSE-1-PHOSPHATE SCHISTOSOMA MANSONI PURINE NUCLEOSIDE PHSOPHORYLASE RIBOSE-1-PHOSPHATE GLYCOSYLTRANSFERASE TRANSFERASE
Ref.: PURINE NUCLEOSIDE PHOSPHORYLASE FROM SCHISTOSOMA MA COMPLEX WITH RIBOSE-1-PHOSPHATE. J.SYNCHROTRON RADIAT. V. 18 62 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:701;
B:700;
C:702;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
R1P A:301;
B:302;
C:300;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
230.11 C5 H11 O8 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DJF 2.3 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI PURINE NUCLEOSIDE PHOSPHORYLASE IN A COMPLEX WITH BCX-34 SCHISTOSOMA MANSONI PURINE NUCLEOSIDE PHOSPHORYLASE BCX34 INHIBITOR GLYCOSYLTRANSFERASE TRANSFERASE
Ref.: STRUCTURAL BASIS FOR SELECTIVE INHIBITION OF PURINE NUCLEOSIDE PHOSPHORYLASE FROM SCHISTOSOMA MANSONI: AND STRUCTURAL STUDIES. BIOORG.MED.CHEM. V. 18 1421 2010
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3FB1 - R1P C5 H11 O8 P C([C@@H]1[....
2 3E9R - ADE C5 H5 N5 c1[nH]c2c(....
3 3E0Q - JFD C4 H4 Br N3 O2 C1(=C(NC(=....
4 3FNQ - HPA C5 H4 N4 O c1[nH]c2c(....
5 3FAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
6 3IEX - GMP C10 H13 N5 O5 c1nc2c(n1[....
7 3DJF ic50 = 0.8 uM BC3 C12 H11 N5 O c1cc(cnc1)....
8 3F8W - ADN C10 H13 N5 O4 c1nc(c2c(n....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5TBT - CTN C9 H13 N3 O5 C1=CN(C(=O....
2 5TBU - HPA C5 H4 N4 O c1[nH]c2c(....
3 5TBS - ADE C5 H5 N5 c1[nH]c2c(....
4 3FB1 - R1P C5 H11 O8 P C([C@@H]1[....
5 3E9R - ADE C5 H5 N5 c1[nH]c2c(....
6 3E0Q - JFD C4 H4 Br N3 O2 C1(=C(NC(=....
7 3FNQ - HPA C5 H4 N4 O c1[nH]c2c(....
8 3FAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
9 3IEX - GMP C10 H13 N5 O5 c1nc2c(n1[....
10 3DJF ic50 = 0.8 uM BC3 C12 H11 N5 O c1cc(cnc1)....
11 3F8W - ADN C10 H13 N5 O4 c1nc(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: R1P; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 R1P 1 1
2 XGP 0.852941 0.904762
3 M1P 0.852941 0.904762
4 GL1 0.852941 0.904762
5 G1P 0.852941 0.904762
6 RI2 0.609756 0.926829
7 JV4 0.6 0.818182
8 GFP 0.571429 0.826087
9 GP1 0.571429 0.76
10 GN1 0.48 0.690909
11 NG1 0.48 0.690909
12 ALX 0.465116 0.904762
13 BNX 0.465116 0.904762
14 GYP 0.439024 0.6
15 AMG 0.439024 0.6
16 MBG 0.439024 0.6
17 MMA 0.439024 0.6
18 G16 0.4375 0.840909
19 YO5 0.418605 0.8
20 GPM 0.418605 0.8
21 BGC XGP 0.418182 0.782609
22 MAN IPD MAN 0.415094 0.782609
23 PPC 0.411765 0.886364
24 PRP 0.411765 0.951219
25 IPD MAN 0.407407 0.818182
26 GLC G6P 0.403846 0.782609
27 GMB 0.403846 0.840909
28 AHR FUB 0.4 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: R1P; Similar ligands found: 306
No: Ligand Similarity coefficient
1 VXX 0.9256
2 DA4 0.9239
3 VNL 0.9191
4 NGT 0.9164
5 NGW 0.9164
6 NAG 0.9158
7 FLC 0.9157
8 YTX 0.9152
9 R20 0.9146
10 MAJ 0.9139
11 GC3 0.9131
12 293 0.9129
13 HQJ 0.9125
14 L5V 0.9121
15 463 0.9095
16 F31 0.9090
17 DNF 0.9089
18 CIT 0.9081
19 IOS 0.9081
20 DER 0.9080
21 NGO 0.9079
22 AZM 0.9074
23 GNL 0.9070
24 3HP 0.9068
25 6DP 0.9056
26 2O6 0.9039
27 0F9 0.9037
28 DJN 0.9036
29 0HN 0.9033
30 1F1 0.9027
31 4TP 0.9024
32 QMS 0.9019
33 0HO 0.9013
34 0FA 0.9010
35 4A5 0.9005
36 IAC 0.9004
37 ONR 0.9000
38 36E 0.8994
39 IFP 0.8993
40 4FH 0.8988
41 ZON 0.8986
42 X0V 0.8984
43 TA6 0.8981
44 15N 0.8970
45 M4S 0.8957
46 3NY 0.8954
47 NDG 0.8953
48 XYH 0.8952
49 IPD 0.8951
50 2ZM 0.8951
51 JAW 0.8944
52 8WO 0.8944
53 Z13 0.8939
54 1AL 0.8938
55 A2G 0.8937
56 3A9 0.8934
57 OMD 0.8930
58 F6P 0.8929
59 6NT 0.8928
60 3C4 0.8924
61 SKF 0.8918
62 STT 0.8914
63 6R8 0.8912
64 EUE 0.8909
65 0JD 0.8908
66 X1P 0.8907
67 2AL 0.8905
68 6TZ 0.8904
69 4JC 0.8902
70 CKU 0.8900
71 C5A 0.8900
72 ASC 0.8893
73 PPT 0.8892
74 OVM 0.8891
75 AEH 0.8891
76 40F 0.8890
77 9BF 0.8889
78 DG2 0.8886
79 SSC 0.8883
80 5GT 0.8879
81 MZM 0.8876
82 UA5 0.8875
83 F1X 0.8874
84 OW4 0.8873
85 ABI 0.8869
86 5FN 0.8864
87 P80 0.8862
88 TT4 0.8862
89 XCZ 0.8861
90 6NI 0.8860
91 3AL 0.8857
92 G4D 0.8856
93 OW7 0.8856
94 XXG 0.8852
95 P9E 0.8852
96 JDN 0.8851
97 DXP 0.8851
98 OKM 0.8850
99 7A3 0.8849
100 5SP 0.8849
101 5HY 0.8847
102 SVD 0.8841
103 GDL 0.8840
104 TSU 0.8838
105 TNX 0.8837
106 S3P 0.8835
107 3MB 0.8833
108 PRZ 0.8829
109 2F6 0.8823
110 FRU 0.8822
111 SYE 0.8822
112 ICO 0.8821
113 S0E 0.8820
114 GLY LEU 0.8818
115 DIG 0.8818
116 FUD 0.8817
117 4NG 0.8817
118 EOL 0.8814
119 TRC 0.8811
120 JVA 0.8804
121 SKM 0.8801
122 3BU 0.8800
123 PDC 0.8800
124 PD2 0.8800
125 14W 0.8797
126 P4B 0.8794
127 SOR 0.8793
128 M3Q 0.8791
129 AOS 0.8789
130 5NI 0.8789
131 FX1 0.8786
132 HJH 0.8781
133 6KT 0.8781
134 ABF 0.8779
135 4I8 0.8778
136 A5P 0.8774
137 DI6 0.8769
138 97T 0.8769
139 AVI 0.8768
140 AN0 0.8766
141 FBF 0.8765
142 D6G 0.8763
143 HSX 0.8763
144 TRP 0.8762
145 MNP 0.8761
146 ICT 0.8761
147 2TQ 0.8760
148 CFA 0.8757
149 PA5 0.8756
150 MP5 0.8753
151 GLP 0.8752
152 EPR 0.8752
153 XX3 0.8751
154 NPA 0.8750
155 BDP 0.8745
156 SAN 0.8745
157 1X4 0.8741
158 HQ9 0.8740
159 CSN 0.8739
160 XQI 0.8734
161 NOK 0.8733
162 MJ2 0.8733
163 TSR 0.8731
164 A13 0.8731
165 DHK 0.8730
166 PPK 0.8728
167 NLG 0.8727
168 7A2 0.8726
169 H7Y 0.8726
170 NVU 0.8722
171 5RP 0.8721
172 MS9 0.8721
173 X1R 0.8720
174 FBS 0.8718
175 HMS 0.8718
176 2HU 0.8717
177 RD4 0.8717
178 9KH 0.8716
179 67X 0.8716
180 QUS 0.8716
181 5XC 0.8714
182 ANN 0.8710
183 PHE 0.8710
184 IOP 0.8709
185 W81 0.8706
186 SLS 0.8705
187 2M5 0.8702
188 C2Y 0.8700
189 AH8 0.8695
190 GBN 0.8694
191 ZXD 0.8694
192 1FD 0.8694
193 E1P 0.8690
194 4AV 0.8690
195 NIG 0.8689
196 U7E 0.8689
197 LPK 0.8687
198 PNZ 0.8687
199 KJU 0.8686
200 P7Y 0.8684
201 FBW 0.8684
202 5GU 0.8683
203 DEZ 0.8682
204 NLQ 0.8681
205 54Z 0.8679
206 ES2 0.8679
207 ISD 0.8675
208 AHC 0.8675
209 9ZE 0.8675
210 3LJ 0.8674
211 RES 0.8673
212 SEP 0.8672
213 HCA 0.8670
214 GCO 0.8668
215 N2I 0.8663
216 KBB 0.8662
217 8ZE 0.8660
218 ENL 0.8659
219 JZA 0.8654
220 SRO 0.8653
221 BQ2 0.8651
222 5OB 0.8649
223 RP5 0.8649
224 3PO 0.8648
225 2UZ 0.8648
226 2FY 0.8648
227 TLM 0.8647
228 4TU 0.8646
229 BOQ 0.8644
230 4HM 0.8644
231 PQK 0.8638
232 BZ3 0.8638
233 G6P 0.8637
234 M6P 0.8637
235 HIS 0.8635
236 7O4 0.8634
237 CWJ 0.8633
238 8G0 0.8632
239 QIC 0.8630
240 C53 0.8630
241 TSA 0.8629
242 AVJ 0.8628
243 7Q1 0.8626
244 E4P 0.8626
245 GLU 0.8625
246 SF6 0.8622
247 AES 0.8622
248 J9Q 0.8620
249 BHA 0.8618
250 51R 0.8617
251 PMV 0.8616
252 4JE 0.8614
253 1P8 0.8611
254 88L 0.8610
255 I7A 0.8608
256 61M 0.8608
257 DTR 0.8608
258 GLO 0.8607
259 S24 0.8606
260 E1T 0.8605
261 PCS 0.8605
262 1U5 0.8603
263 9YT 0.8602
264 KYN 0.8601
265 DII 0.8600
266 52C 0.8598
267 LAO 0.8598
268 3EB 0.8595
269 X8Z 0.8594
270 KPQ 0.8594
271 ODO 0.8594
272 TSS 0.8592
273 I2E 0.8591
274 BG6 0.8590
275 FA0 0.8586
276 I4D 0.8581
277 P84 0.8581
278 1DV 0.8578
279 94W 0.8578
280 0GZ 0.8577
281 OTD 0.8574
282 HHH 0.8572
283 AOR 0.8571
284 I3E 0.8571
285 A7N 0.8568
286 A3M 0.8568
287 GLC 0.8562
288 JB8 0.8561
289 LFR 0.8560
290 K2Q 0.8560
291 DEW 0.8559
292 AVO 0.8554
293 PFL 0.8554
294 HPP 0.8553
295 KG1 0.8551
296 40H 0.8550
297 Z5P 0.8550
298 YF3 0.8549
299 DDU 0.8543
300 IFL 0.8542
301 4NM 0.8542
302 5CU 0.8542
303 EN1 0.8540
304 LR5 0.8529
305 A7H 0.8529
306 5NU 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DJF; Ligand: BC3; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3djf.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5F7J ADE 33.4375
Pocket No.: 2; Query (leader) PDB : 3DJF; Ligand: BC3; 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: 3djf.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3DJF; Ligand: BC3; 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: 3djf.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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