Receptor
PDB id Resolution Class Description Source Keywords
5TBT 2.1 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF ISOFORM 2 OF PURINE NUCLEOSIDE PHOSPHOR COMPLEXED WITH CYTIDINE SCHISTOSOMA MANSONI TRANSFERASE
Ref.: THE MOLECULAR STRUCTURE OF SCHISTOSOMA MANSONI PNP PROVIDES INSIGHTS INTO THE NUCLEOSIDE SELECTIVITY O PLOS ONE V. 13 03532 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:302;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
CTN A:301;
Valid;
none;
submit data
243.217 C9 H13 N3 O5 C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TBS 1.9 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF ISOFORM 2 OF PURINE NUCLEOSIDE PHOSPHOR COMPLEXED WITH ADENINE SCHISTOSOMA MANSONI TRANSFERASE
Ref.: THE MOLECULAR STRUCTURE OF SCHISTOSOMA MANSONI PNP PROVIDES INSIGHTS INTO THE NUCLEOSIDE SELECTIVITY O PLOS ONE V. 13 03532 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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(....
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: CTN; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 CTN 1 1
2 AR3 1 1
3 I5A 0.754717 0.920635
4 DKZ 0.719298 0.863636
5 CAR 0.672131 0.842857
6 C5P 0.672131 0.842857
7 C 0.672131 0.842857
8 C3P 0.655738 0.828571
9 CDP 0.636364 0.857143
10 CTP 0.608696 0.857143
11 HF4 0.608696 0.857143
12 C2P 0.603175 0.842857
13 2TM 0.591549 0.821918
14 CDP MG 0.588235 0.855072
15 7XL 0.575342 0.859155
16 0RC 0.554054 0.835616
17 C2G 0.552632 0.871429
18 CTD 0.551724 0.887097
19 C5G 0.55 0.859155
20 5AE 0.542373 0.935484
21 FZQ 0.539474 0.743902
22 GEO 0.532258 0.878788
23 DCZ 0.52459 0.907692
24 LDC 0.52459 0.907692
25 CDM 0.518519 0.813333
26 F01 0.516129 0.924242
27 CDC 0.506173 0.728395
28 URI 0.5 0.919355
29 CSQ 0.494253 0.821918
30 CSV 0.494253 0.821918
31 HQ5 0.493827 0.686047
32 CXY 0.488095 0.833333
33 CDP RB0 0.482353 0.859155
34 NVG 0.476744 0.810811
35 URD 0.47541 0.809524
36 V12 0.470588 0.833333
37 2TU 0.460317 0.848485
38 YSC 0.454545 0.694118
39 CJB 0.453125 0.873016
40 LTT 0.453125 0.876923
41 CC7 0.452055 0.802817
42 3TC 0.446154 0.835821
43 1AA 0.445652 0.8
44 16B 0.444444 0.783784
45 A7R 0.43617 0.821918
46 ZEB 0.435484 0.919355
47 G G 6MZ C 0.431373 0.759494
48 G C 0.427184 0.759494
49 DC 0.424658 0.756757
50 DCM 0.424658 0.756757
51 DHZ 0.421875 0.919355
52 BRD 0.415385 0.870968
53 GPC 0.415094 0.722892
54 PMT 0.41 0.75
55 MCN 0.403846 0.722892
56 7LS 0.402174 0.852941
Similar Ligands (3D)
Ligand no: 1; Ligand: CTN; Similar ligands found: 469
No: Ligand Similarity coefficient
1 5UD 0.9817
2 DUR 0.9797
3 TYU 0.9767
4 UUA 0.9762
5 PIR 0.9682
6 THU 0.9665
7 THM 0.9628
8 0DN 0.9621
9 MCY 0.9566
10 PUR 0.9530
11 5MD 0.9512
12 B86 0.9497
13 DDU 0.9494
14 ID2 0.9484
15 5BT 0.9478
16 1DA 0.9473
17 TBN 0.9465
18 A 0.9455
19 ADN 0.9454
20 NOS 0.9449
21 RBV 0.9444
22 TIZ 0.9439
23 5FD 0.9433
24 5N5 0.9427
25 DNB 0.9413
26 9DI 0.9407
27 PRH 0.9400
28 HPR 0.9400
29 FMB 0.9394
30 IMH 0.9375
31 AD3 0.9371
32 UA2 0.9367
33 MZR 0.9354
34 Y3J 0.9354
35 3BH 0.9349
36 TMC 0.9348
37 K80 0.9347
38 5F1 0.9337
39 3D1 0.9336
40 5CD 0.9331
41 6MD 0.9323
42 TIA 0.9316
43 NWW 0.9315
44 5AD 0.9310
45 SCT 0.9300
46 DBM 0.9298
47 FMC 0.9296
48 5NB 0.9296
49 TAL 0.9291
50 A4D 0.9290
51 DKX 0.9285
52 3AD 0.9270
53 RAB 0.9263
54 ARJ 0.9262
55 RPP 0.9260
56 XYA 0.9259
57 R9G 0.9250
58 MDR 0.9249
59 5ID 0.9243
60 1KN 0.9238
61 AHU 0.9234
62 EKH 0.9228
63 FTU 0.9208
64 NOC 0.9202
65 1SF 0.9194
66 NNR 0.9193
67 MTA 0.9193
68 3DT 0.9192
69 AFX 0.9192
70 MTH 0.9190
71 GPK 0.9189
72 DK4 0.9181
73 JVQ 0.9167
74 MTP 0.9165
75 Z15 0.9153
76 ZYV 0.9143
77 2GD 0.9139
78 7FF 0.9139
79 GPQ 0.9136
80 AUV 0.9126
81 GPU 0.9125
82 W29 0.9120
83 CK2 0.9113
84 TI7 0.9112
85 JSX 0.9106
86 IM4 0.9105
87 2B4 0.9099
88 MTI 0.9097
89 S1D 0.9097
90 C0H 0.9096
91 6HX 0.9092
92 TH4 0.9091
93 5I5 0.9087
94 Z57 0.9086
95 2FA 0.9084
96 PF1 0.9081
97 AWE 0.9081
98 VBC 0.9080
99 NWQ 0.9080
100 GMP 0.9073
101 B2T 0.9071
102 B4O 0.9062
103 8OX 0.9057
104 A7K 0.9046
105 AP4 0.9045
106 AVA 0.9042
107 9FG 0.9031
108 16Z 0.9030
109 CFE 0.9029
110 7QV 0.9026
111 TCC 0.9020
112 X11 0.9017
113 BDJ 0.9015
114 XYP XIF 0.9013
115 XIF XYP 0.9013
116 4OG 0.9008
117 HNK 0.9007
118 U5P 0.9002
119 7D7 0.9002
120 PQT 0.8996
121 7ZL 0.8994
122 9W5 0.8989
123 A4B 0.8988
124 TCL 0.8983
125 7R7 0.8978
126 FTV 0.8975
127 EXR 0.8975
128 EAT 0.8972
129 E0O 0.8971
130 EP4 0.8966
131 SNI 0.8960
132 RFZ 0.8960
133 0GA 0.8960
134 CC5 0.8958
135 RQD 0.8958
136 9UL 0.8957
137 BP3 0.8954
138 N2Y 0.8951
139 CL9 0.8947
140 A6H 0.8944
141 MEX 0.8943
142 JA3 0.8942
143 N1Y 0.8939
144 AZC 0.8939
145 YF3 0.8934
146 PW1 0.8932
147 HNL 0.8932
148 FMQ 0.8928
149 U2Z 0.8926
150 KWH 0.8926
151 TRP 0.8924
152 L13 0.8922
153 5JT 0.8921
154 OX2 0.8917
155 F6P 0.8916
156 KWQ 0.8915
157 CP6 0.8915
158 JFS 0.8915
159 0FR 0.8915
160 H7S 0.8913
161 UVC 0.8913
162 RLG 0.8908
163 GNW 0.8906
164 FB4 0.8906
165 CMU 0.8905
166 IWH 0.8904
167 26A 0.8903
168 RUG 0.8902
169 DTR 0.8900
170 HWD 0.8896
171 6J3 0.8891
172 XYP AHR 0.8890
173 J47 0.8887
174 SY4 0.8886
175 II4 0.8885
176 GNG 0.8883
177 BZE 0.8881
178 27M 0.8881
179 EAJ 0.8880
180 WOE 0.8880
181 GTC 0.8878
182 X6P 0.8878
183 KYN 0.8877
184 QMR 0.8877
185 ANU 0.8874
186 MJ5 0.8871
187 4MP 0.8869
188 0OY 0.8868
189 8OB 0.8868
190 HNH 0.8868
191 3Y7 0.8867
192 C2M 0.8862
193 ZAS 0.8860
194 KWB 0.8860
195 9VZ 0.8860
196 FT1 0.8860
197 4UO 0.8858
198 OCZ 0.8858
199 ISJ 0.8857
200 DIF 0.8856
201 F16 0.8853
202 JVN 0.8852
203 GFE 0.8851
204 E01 0.8851
205 LLT 0.8850
206 HBO 0.8848
207 WVV 0.8848
208 4E5 0.8847
209 IC9 0.8847
210 38B 0.8845
211 Q2S 0.8844
212 WS6 0.8843
213 FPL 0.8842
214 0XT 0.8840
215 CH8 0.8836
216 TYC 0.8836
217 EXG 0.8836
218 ZIQ 0.8831
219 6J9 0.8825
220 4I5 0.8825
221 N8M 0.8824
222 50C 0.8823
223 HJH 0.8823
224 92G 0.8820
225 BC3 0.8820
226 EN1 0.8819
227 M2T 0.8819
228 N8Z 0.8816
229 B23 0.8816
230 51Y 0.8813
231 CUT 0.8812
232 QBS 0.8812
233 A4G 0.8811
234 DBQ 0.8810
235 FNA 0.8809
236 RVC 0.8807
237 9PL 0.8806
238 JRB 0.8805
239 RVD 0.8805
240 EXL 0.8801
241 X29 0.8801
242 KTJ 0.8800
243 6NZ 0.8800
244 WUB 0.8799
245 1U7 0.8798
246 RVB 0.8798
247 78U 0.8797
248 LVY 0.8795
249 9FH 0.8795
250 BPY 0.8795
251 BVD 0.8794
252 DX3 0.8794
253 S46 0.8791
254 TYR 0.8789
255 DTY 0.8789
256 A9O 0.8789
257 7UZ 0.8786
258 42R 0.8785
259 M02 0.8784
260 3DH 0.8783
261 43F 0.8783
262 BTM 0.8783
263 FWD 0.8782
264 HO4 0.8781
265 L5D 0.8780
266 A4Q 0.8779
267 1Z6 0.8779
268 BQ2 0.8778
269 T2D 0.8777
270 8CB 0.8776
271 JF8 0.8774
272 ITW 0.8773
273 YOF 0.8771
274 B21 0.8770
275 BGU 0.8770
276 A4N 0.8768
277 U 0.8768
278 ENO 0.8765
279 EV3 0.8765
280 FCD 0.8765
281 DAH 0.8765
282 9X3 0.8763
283 Z8B 0.8763
284 ALN 0.8763
285 OA1 0.8762
286 XDK 0.8761
287 5VL 0.8761
288 FC2 0.8760
289 Y4L 0.8758
290 BWD 0.8757
291 BP6 0.8757
292 S0G 0.8754
293 FHC 0.8754
294 46P 0.8754
295 1A7 0.8754
296 CWD 0.8754
297 1FL 0.8752
298 A9K 0.8751
299 DBS 0.8749
300 FT2 0.8749
301 MOK 0.8748
302 IWD 0.8747
303 5VU 0.8747
304 WSD 0.8746
305 EF2 0.8744
306 2K8 0.8744
307 AX8 0.8742
308 SQP 0.8742
309 S7V 0.8741
310 TT4 0.8741
311 HVJ 0.8739
312 WCU 0.8736
313 GT4 0.8736
314 F1X 0.8734
315 H2U 0.8730
316 6EL 0.8730
317 1CY 0.8727
318 49O 0.8725
319 MUR 0.8723
320 XDL XYP 0.8722
321 U4J 0.8721
322 CTE 0.8719
323 977 0.8717
324 CR1 0.8715
325 8OE 0.8715
326 JD7 0.8713
327 61M 0.8713
328 VCE 0.8712
329 2LX 0.8710
330 XFE 0.8709
331 8HG 0.8709
332 SQ4 0.8708
333 1VK 0.8706
334 0A9 0.8706
335 WS7 0.8705
336 4FP 0.8705
337 7G0 0.8703
338 1Z8 0.8703
339 BZM 0.8699
340 JZA 0.8698
341 MUK 0.8695
342 0K7 0.8693
343 4EU 0.8691
344 XK0 0.8691
345 Q4G 0.8690
346 CH 0.8690
347 CLZ 0.8690
348 IMQ 0.8689
349 A5H 0.8688
350 MXD 0.8687
351 HNM 0.8686
352 A4T 0.8686
353 A1Y 0.8685
354 F4U 0.8685
355 LL2 0.8685
356 B1J 0.8685
357 X48 0.8682
358 4WF 0.8681
359 FT3 0.8680
360 1WC 0.8679
361 NCT 0.8678
362 8UY 0.8677
363 JF1 0.8676
364 EGR 0.8676
365 EST 0.8675
366 S2T 0.8674
367 DTE 0.8672
368 HHS 0.8672
369 CH9 0.8669
370 D1M 0.8668
371 F63 0.8667
372 H4B 0.8666
373 IQQ 0.8666
374 A8Q 0.8664
375 26C 0.8664
376 S3C 0.8662
377 3VO 0.8662
378 17C 0.8662
379 HBI 0.8661
380 54E 0.8660
381 UP6 0.8659
382 J27 0.8659
383 PYU 0.8659
384 FDR 0.8658
385 B2Y 0.8658
386 WV7 0.8657
387 XYP XDN 0.8654
388 DC5 0.8654
389 ISA 0.8652
390 ROI 0.8651
391 DE3 0.8646
392 IMK 0.8645
393 BRH 0.8642
394 Z2T 0.8639
395 RPN 0.8639
396 FHI 0.8638
397 NI9 0.8638
398 TQU 0.8637
399 KW8 0.8635
400 0FK 0.8635
401 4NR 0.8635
402 DEW 0.8633
403 JF6 0.8633
404 Y70 0.8632
405 M4B 0.8631
406 AMQ 0.8629
407 SQ7 0.8624
408 MPK 0.8620
409 I2E 0.8618
410 G14 0.8616
411 PH2 0.8615
412 774 0.8614
413 NHG 0.8614
414 FN5 0.8613
415 KP2 0.8613
416 KMY 0.8611
417 M72 0.8610
418 QUS 0.8608
419 CEG 0.8606
420 QTS 0.8605
421 UMP 0.8605
422 U3P 0.8605
423 89J 0.8604
424 20J 0.8603
425 9OF 0.8603
426 FXH 0.8601
427 2J5 0.8600
428 6WR 0.8600
429 TQL 0.8599
430 3CR 0.8598
431 DU 0.8597
432 NAG 0.8597
433 CSN 0.8596
434 30G 0.8596
435 4V6 0.8591
436 1XA 0.8590
437 XYP XYP 0.8588
438 U2P 0.8588
439 S60 0.8587
440 TMP 0.8584
441 NIY 0.8584
442 8W9 0.8583
443 G30 0.8583
444 4I8 0.8581
445 AU8 0.8580
446 J3Z 0.8578
447 P58 0.8571
448 K48 0.8571
449 H70 0.8565
450 4VY 0.8565
451 ZYR 0.8557
452 Q77 0.8553
453 AH9 0.8552
454 PH3 0.8551
455 PPY 0.8550
456 ODK 0.8550
457 ESZ 0.8545
458 GF1 0.8544
459 ANC 0.8543
460 BMC 0.8540
461 PBQ 0.8535
462 PAU 0.8530
463 791 0.8527
464 HJB 0.8520
465 XQK 0.8517
466 GAT 0.8516
467 DRG 0.8514
468 L1T 0.8514
469 1YO 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TBS; Ligand: ADE; 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: 5tbs.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5TBS; Ligand: ADE; 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: 5tbs.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5TBS; Ligand: ADE; 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: 5tbs.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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