Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BC3 A:290;
B:289;
C:290;
Valid;
Valid;
Valid;
none;
none;
none;
ic50 = 0.8 uM
241.249 C12 H11 N5 O c1cc(...
DMS A:289;
B:288;
C:289;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
SO4 A:288;
C:288;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
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: BC3; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BC3 1 1
2 9D9 0.453333 0.707692
3 IM5 0.4125 0.657143
Similar Ligands (3D)
Ligand no: 1; Ligand: BC3; Similar ligands found: 387
No: Ligand Similarity coefficient
1 B5A 0.9590
2 4WF 0.9489
3 1Q4 0.9474
4 DE7 0.9461
5 A4V 0.9430
6 12R 0.9427
7 EXG 0.9422
8 RE4 0.9401
9 9E3 0.9392
10 4VT 0.9389
11 AC2 0.9349
12 FNA 0.9349
13 PE2 0.9320
14 C4E 0.9310
15 GA2 0.9305
16 22T 0.9283
17 EMU 0.9278
18 3AK 0.9275
19 H35 0.9267
20 HWH 0.9262
21 ASE 0.9261
22 2N0 0.9218
23 B4L 0.9210
24 C0Y 0.9209
25 6XC 0.9207
26 ML1 0.9207
27 NWL 0.9205
28 531 0.9189
29 0QV 0.9183
30 AX8 0.9180
31 3WK 0.9172
32 MDR 0.9170
33 DIH 0.9166
34 536 0.9165
35 DTE 0.9162
36 15I 0.9160
37 CUQ 0.9155
38 NXB 0.9153
39 RK4 0.9145
40 2L2 0.9143
41 DYZ 0.9138
42 F91 0.9134
43 NIY 0.9131
44 IM4 0.9119
45 4Z9 0.9117
46 ON1 0.9114
47 00G 0.9108
48 BIE 0.9106
49 CTE 0.9104
50 JA3 0.9103
51 BB4 0.9098
52 GNG 0.9092
53 69K 0.9088
54 QTS 0.9083
55 KUP 0.9082
56 VJJ 0.9080
57 ZYC 0.9079
58 C4F 0.9078
59 94M 0.9078
60 3IB 0.9077
61 0RU 0.9077
62 AEY 0.9077
63 PMM 0.9076
64 LJ4 0.9075
65 HA6 0.9072
66 TQ3 0.9071
67 RNK 0.9069
68 CDY 0.9068
69 PW1 0.9056
70 CUH 0.9049
71 OA5 0.9047
72 ZEA 0.9046
73 QUB 0.9044
74 2FD 0.9043
75 ITW 0.9037
76 NAL 0.9030
77 96Z 0.9030
78 JXQ 0.9028
79 YIH 0.9028
80 5O5 0.9028
81 CMU 0.9025
82 ZEZ 0.9025
83 R9G 0.9024
84 JMQ 0.9021
85 AX5 0.9020
86 ADN 0.9020
87 AX4 0.9019
88 D5F 0.9016
89 PZB 0.9014
90 CL9 0.9013
91 5OU 0.9012
92 NWD 0.9012
93 HHV 0.9011
94 AZC 0.9009
95 TRP 0.9006
96 1U7 0.9006
97 0QX 0.9005
98 3L1 0.9002
99 CMG 0.9001
100 M77 0.8995
101 0OM 0.8994
102 8Y7 0.8990
103 ONZ 0.8989
104 V15 0.8988
105 FVY 0.8985
106 2UD 0.8985
107 L12 0.8985
108 3WN 0.8984
109 3WO 0.8984
110 AGV 0.8982
111 MW5 0.8981
112 8MF 0.8978
113 QTV 0.8975
114 IEE 0.8973
115 7PJ 0.8973
116 F0C 0.8967
117 M1D 0.8966
118 NAR 0.8966
119 L21 0.8964
120 IXG 0.8963
121 CC5 0.8963
122 78U 0.8959
123 FUZ 0.8958
124 EXP 0.8956
125 SCE 0.8953
126 MQS 0.8951
127 9F8 0.8948
128 Q9P 0.8945
129 7VY 0.8943
130 5AD 0.8943
131 50Q 0.8942
132 HLP 0.8937
133 LQG 0.8934
134 DTR 0.8934
135 6GP 0.8931
136 Q5M 0.8930
137 ELH 0.8929
138 N18 0.8929
139 1A6 0.8925
140 TQ4 0.8919
141 6EO 0.8918
142 IWH 0.8917
143 BZM 0.8913
144 MH5 0.8911
145 7PS 0.8909
146 FPL 0.8908
147 DBS 0.8907
148 NEO 0.8906
149 5F1 0.8903
150 LRT 0.8902
151 MBY 0.8898
152 848 0.8895
153 HBI 0.8894
154 H4B 0.8893
155 UI2 0.8892
156 WA2 0.8891
157 4YF 0.8891
158 Z25 0.8889
159 ZIP 0.8887
160 QEI 0.8887
161 IMK 0.8885
162 LR2 0.8884
163 3IL 0.8883
164 0ON 0.8882
165 92O 0.8881
166 N1Y 0.8875
167 68B 0.8875
168 TH1 0.8874
169 4P8 0.8872
170 TDI 0.8872
171 4Y2 0.8870
172 6J5 0.8867
173 CHQ 0.8866
174 GNW 0.8865
175 CH8 0.8864
176 CQW 0.8862
177 CHJ 0.8860
178 EXR 0.8859
179 MJ5 0.8859
180 5AV 0.8857
181 5R9 0.8855
182 X29 0.8852
183 CWD 0.8851
184 Z15 0.8851
185 0OP 0.8851
186 2H4 0.8848
187 4YE 0.8847
188 C8Z 0.8846
189 BWD 0.8845
190 11X 0.8845
191 GPK 0.8843
192 340 0.8843
193 MBP 0.8840
194 4UO 0.8837
195 GMP 0.8836
196 E9P 0.8834
197 4JV 0.8834
198 ZW2 0.8833
199 G30 0.8833
200 HVE 0.8833
201 KYN 0.8832
202 I0D 0.8829
203 Z57 0.8829
204 2J5 0.8827
205 DX6 0.8826
206 OX2 0.8824
207 IOP 0.8824
208 DK4 0.8822
209 EYY 0.8822
210 CTN 0.8820
211 OAK 0.8818
212 CGW 0.8817
213 QNI 0.8816
214 S0I 0.8812
215 JF5 0.8812
216 JY2 0.8808
217 6C9 0.8808
218 IWD 0.8806
219 CW6 0.8805
220 TOP 0.8802
221 SX3 0.8802
222 AOJ 0.8802
223 FWD 0.8800
224 P93 0.8796
225 4F0 0.8796
226 LM7 0.8795
227 DCN 0.8792
228 5WN 0.8790
229 YIP 0.8789
230 RUG 0.8788
231 IMQ 0.8787
232 CUT 0.8784
233 ARJ 0.8783
234 S7G 0.8781
235 XDH 0.8780
236 WFY 0.8780
237 H7S 0.8778
238 XYA 0.8775
239 C1Y 0.8774
240 A7M 0.8774
241 3JC 0.8773
242 S7V 0.8771
243 8KW 0.8770
244 XYS XYS 0.8769
245 SIJ 0.8768
246 YX1 0.8766
247 7Z9 0.8766
248 3D1 0.8766
249 AMR 0.8765
250 D4X 0.8760
251 CG8 0.8760
252 TPM 0.8758
253 3B4 0.8757
254 A6H 0.8756
255 CPW 0.8755
256 MMS 0.8755
257 PVQ 0.8754
258 NIP 0.8751
259 NEU 0.8751
260 M02 0.8749
261 GU7 0.8748
262 2FA 0.8747
263 O2Q 0.8745
264 2AN 0.8745
265 TH4 0.8743
266 IMH 0.8741
267 FMB 0.8741
268 2DL 0.8740
269 IAG 0.8740
270 SNI 0.8739
271 M01 0.8737
272 MG7 0.8735
273 CKI 0.8733
274 CWP 0.8727
275 6CR 0.8726
276 G6P 0.8725
277 88R 0.8725
278 3IP 0.8724
279 CU5 0.8724
280 MUX 0.8722
281 XDI 0.8722
282 6C5 0.8721
283 PYU 0.8719
284 AD3 0.8719
285 PVK 0.8718
286 NQE 0.8713
287 OUB 0.8712
288 IQP 0.8710
289 URI 0.8707
290 TBN 0.8707
291 PMP 0.8701
292 2BI 0.8701
293 JYK 0.8701
294 4EU 0.8698
295 UN9 0.8698
296 OSB 0.8696
297 BIO 0.8696
298 54F 0.8692
299 EYM 0.8691
300 XYP XYP 0.8690
301 SOJ 0.8690
302 JNS 0.8689
303 NOS 0.8688
304 8RK 0.8679
305 F1V 0.8677
306 H2B 0.8675
307 6HP 0.8675
308 I2E 0.8674
309 8OB 0.8673
310 4K2 0.8672
311 KLV 0.8672
312 FSU 0.8672
313 FER 0.8672
314 ETV 0.8672
315 4KN 0.8669
316 IMG 0.8669
317 9JH 0.8668
318 8HG 0.8666
319 RAB 0.8658
320 3LJ 0.8654
321 EYA 0.8653
322 1CE 0.8651
323 CX4 0.8649
324 HO6 0.8649
325 3AD 0.8649
326 G8V 0.8646
327 9ME 0.8644
328 9DI 0.8640
329 PLP 0.8640
330 WDT 0.8638
331 1TD 0.8638
332 KWB 0.8637
333 GI2 0.8635
334 7ZC 0.8635
335 P1Y 0.8634
336 28E 0.8634
337 F9W 0.8633
338 GJB 0.8633
339 JTY 0.8632
340 JHY 0.8632
341 9JT 0.8629
342 VJP 0.8628
343 EDG AHR 0.8626
344 5N5 0.8623
345 SYE 0.8623
346 TIZ 0.8623
347 GI4 0.8622
348 R7T 0.8620
349 Q2S 0.8619
350 HX8 0.8619
351 5WS 0.8619
352 B61 0.8617
353 C6Z 0.8615
354 BDI 0.8614
355 C1E 0.8614
356 KF5 0.8614
357 CBE 0.8612
358 0QR 0.8611
359 7ZO 0.8607
360 BZQ 0.8607
361 RDV 0.8605
362 KCH 0.8602
363 DS8 0.8602
364 AVA 0.8597
365 H48 0.8595
366 GJW 0.8592
367 XYP XYS 0.8591
368 BFS 0.8590
369 2OH 0.8588
370 7G1 0.8585
371 5JT 0.8583
372 NQK 0.8581
373 QD0 0.8579
374 5WK 0.8575
375 PLR 0.8569
376 FB4 0.8568
377 PTB 0.8564
378 IQU 0.8561
379 5FD 0.8552
380 DBE 0.8549
381 3EB 0.8538
382 8P3 0.8537
383 XYS XYP 0.8535
384 PV1 0.8528
385 MTA 0.8519
386 4B0 0.8512
387 Q2R 0.8511
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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