Receptor
PDB id Resolution Class Description Source Keywords
1R4F 2.3 Å EC: 3.2.2.1 INOSINE-ADENOSINE-GUANOSINE PREFERRING NUCLEOSIDE HYDROLASE FROM TRYPANOSOMA VIVAX: TRP260ALA MUTANT IN COMPLEX WITH 3-D EAZA-ADENOSINE TRYPANOSOMA VIVAX ROSSMANN FOLD AROMATIC STACKING HYDROLASE
Ref.: LEAVING GROUP ACTIVATION BY AROMATIC STACKING: AN ALTERNATIVE TO GENERAL ACID CATALYSIS. J.MOL.BIOL. V. 338 1 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AD3 B:330;
Valid;
none;
submit data
266.253 C11 H14 N4 O4 c1cnc...
CA A:328;
B:329;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3EPW 1.3 Å EC: 3.2.2.1 CRYSTAL STRUCTURE OF TRYPANOSOMA VIVAX NUCLEOSIDE HYDROLASE WITH THE INHIBITOR (2R,3R,4S)-1-[(4-HYDROXY-5H-PYRROLO[3,2-D ]PYRIMIDIN-7-YL)METHYL]-2-(HYDROXYMETHYL)PYRROLIDIN-3,4-DI TRYPANOSOMA VIVAX ROSSMANN FOLD ACTIVE SITE LOOPS AROMATIC STACKING HYDROLA
Ref.: CRYSTAL STRUCTURES OF T. VIVAX NUCLEOSIDE HYDROLASE COMPLEX WITH NEW POTENT AND SPECIFIC INHIBITORS. BIOCHIM.BIOPHYS.ACTA V.1794 953 2009
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3B9G Ki = 19 uM IMH C11 H14 N4 O4 c1c(c2c([n....
2 3EPW Ki = 4.4 nM JMQ C12 H16 N4 O4 c1c(c2c([n....
3 2FF1 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
4 1KIC - NOS C10 H12 N4 O5 c1nc2c(n1[....
5 1R4F - AD3 C11 H14 N4 O4 c1cnc(c2c1....
6 1KIE - AD3 C11 H14 N4 O4 c1cnc(c2c1....
7 3EPX Ki = 10.8 nM IMQ C15 H18 N2 O3 c1cc2cccnc....
8 1HP0 Ki = 0.2 uM AD3 C11 H14 N4 O4 c1cnc(c2c1....
9 2FF2 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3B9G Ki = 19 uM IMH C11 H14 N4 O4 c1c(c2c([n....
2 3EPW Ki = 4.4 nM JMQ C12 H16 N4 O4 c1c(c2c([n....
3 2FF1 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
4 1KIC - NOS C10 H12 N4 O5 c1nc2c(n1[....
5 1R4F - AD3 C11 H14 N4 O4 c1cnc(c2c1....
6 1KIE - AD3 C11 H14 N4 O4 c1cnc(c2c1....
7 3EPX Ki = 10.8 nM IMQ C15 H18 N2 O3 c1cc2cccnc....
8 1HP0 Ki = 0.2 uM AD3 C11 H14 N4 O4 c1cnc(c2c1....
9 2FF2 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
10 4I71 Ki = 18 nM AGV C12 H17 N5 O3 c1c(c2c([n....
11 4I74 - MBY C12 H15 N3 O4 S c1c(c2c(s1....
12 4I73 Ki = 190 nM MBY C12 H15 N3 O4 S c1c(c2c(s1....
13 4I72 Ki = 0.9 nM UA2 C11 H15 N5 O3 c1c(c2c([n....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3B9G Ki = 19 uM IMH C11 H14 N4 O4 c1c(c2c([n....
2 3EPW Ki = 4.4 nM JMQ C12 H16 N4 O4 c1c(c2c([n....
3 2FF1 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
4 1KIC - NOS C10 H12 N4 O5 c1nc2c(n1[....
5 1R4F - AD3 C11 H14 N4 O4 c1cnc(c2c1....
6 1KIE - AD3 C11 H14 N4 O4 c1cnc(c2c1....
7 3EPX Ki = 10.8 nM IMQ C15 H18 N2 O3 c1cc2cccnc....
8 1HP0 Ki = 0.2 uM AD3 C11 H14 N4 O4 c1cnc(c2c1....
9 2FF2 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
10 4I71 Ki = 18 nM AGV C12 H17 N5 O3 c1c(c2c([n....
11 4I74 - MBY C12 H15 N3 O4 S c1c(c2c(s1....
12 4I73 Ki = 190 nM MBY C12 H15 N3 O4 S c1c(c2c(s1....
13 4I72 Ki = 0.9 nM UA2 C11 H15 N5 O3 c1c(c2c([n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AD3; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 AD3 1 1
2 1DA 0.514706 1
3 RAB 0.5 1
4 XYA 0.5 1
5 ADN 0.5 1
6 6CR 0.458333 0.910448
7 2FA 0.450704 0.924242
8 MZR 0.447761 0.859375
9 EKK 0.43662 0.923077
10 GMP 0.421053 0.882353
11 RFZ 0.416667 0.818182
12 TBN 0.414286 0.983607
13 26A 0.410959 0.893939
14 5ID 0.402778 0.923077
15 EKH 0.402778 0.923077
16 5N5 0.402778 0.967742
17 SGV 0.4 0.967742
Similar Ligands (3D)
Ligand no: 1; Ligand: AD3; Similar ligands found: 385
No: Ligand Similarity coefficient
1 NOC 0.9955
2 NOS 0.9908
3 ARJ 0.9898
4 5FD 0.9845
5 FMB 0.9829
6 A4D 0.9826
7 5AD 0.9791
8 A 0.9781
9 MTA 0.9739
10 FTU 0.9718
11 5NB 0.9714
12 3AD 0.9699
13 5F1 0.9689
14 3D1 0.9687
15 MTP 0.9676
16 Y3J 0.9670
17 5CD 0.9663
18 FMC 0.9658
19 6MD 0.9610
20 4UO 0.9607
21 8OX 0.9602
22 AFX 0.9594
23 PRH 0.9572
24 IMH 0.9568
25 UA2 0.9567
26 DBM 0.9565
27 MTM 0.9555
28 3BH 0.9549
29 9DI 0.9545
30 CFE 0.9533
31 HPR 0.9531
32 CL9 0.9516
33 MTH 0.9496
34 FM2 0.9496
35 MDR 0.9493
36 NWW 0.9481
37 GNG 0.9472
38 EP4 0.9459
39 FM1 0.9449
40 TAL 0.9428
41 5I5 0.9419
42 RPP 0.9410
43 7D7 0.9401
44 MG7 0.9386
45 MTI 0.9378
46 CTN 0.9371
47 PUR 0.9370
48 CC5 0.9358
49 3DH 0.9358
50 THM 0.9355
51 SNI 0.9335
52 5MD 0.9325
53 ZAS 0.9322
54 5UD 0.9300
55 5BT 0.9293
56 7CI 0.9292
57 MCY 0.9281
58 HO4 0.9279
59 13A 0.9278
60 0DN 0.9262
61 DCF 0.9251
62 CDY 0.9241
63 3DT 0.9238
64 NWQ 0.9233
65 H7S 0.9226
66 URI 0.9225
67 MCF 0.9225
68 DUR 0.9217
69 3L1 0.9215
70 I5A 0.9193
71 SCT 0.9191
72 B86 0.9172
73 CTD 0.9166
74 F01 0.9159
75 URD 0.9150
76 15Q 0.9142
77 TIZ 0.9141
78 ID2 0.9140
79 XYP XYP 0.9139
80 2JX 0.9138
81 UUA 0.9136
82 TO1 0.9135
83 XDN XYP 0.9122
84 ZYV 0.9119
85 II4 0.9111
86 XYP XDN 0.9108
87 8HG 0.9105
88 NEC 0.9102
89 KF5 0.9097
90 RVD 0.9090
91 N8M 0.9080
92 DCZ 0.9080
93 XIL 0.9080
94 XDL XYP 0.9079
95 ACE TRP 0.9078
96 XYP XYS 0.9066
97 S1D 0.9049
98 JSX 0.9043
99 QQX 0.9039
100 TYU 0.9033
101 Z8B 0.9033
102 XYS AZI XYS 0.9032
103 VCE 0.9028
104 XYP XIF 0.9028
105 XIF XYP 0.9026
106 NNR 0.9017
107 3RP 0.9016
108 2QU 0.9015
109 XYS XYP 0.9012
110 QQY 0.9011
111 B2L 0.9010
112 XYS XYS 0.9010
113 AOC 0.9006
114 2TU 0.9003
115 NIR 0.8999
116 RBV 0.8998
117 RVC 0.8995
118 ACK 0.8993
119 P2L 0.8992
120 1SF 0.8991
121 5P7 0.8988
122 PE2 0.8987
123 TRP 0.8981
124 DBS 0.8981
125 OUA 0.8980
126 EAT 0.8979
127 HBI 0.8978
128 92O 0.8978
129 SGP 0.8977
130 DTR 0.8972
131 NEO 0.8972
132 ZIQ 0.8971
133 EZN 0.8971
134 THU 0.8970
135 TMC 0.8968
136 SA0 0.8966
137 GA2 0.8963
138 AVX 0.8963
139 IXG 0.8961
140 BZM 0.8958
141 TIA 0.8953
142 C2M 0.8953
143 NE1 0.8946
144 WCU 0.8946
145 XTS 0.8945
146 VBC 0.8943
147 ZJB 0.8940
148 JF8 0.8936
149 AMP 0.8932
150 0GA 0.8931
151 DNB 0.8930
152 GFE 0.8929
153 XYP XIM 0.8925
154 X2M 0.8922
155 9UL 0.8915
156 RVB 0.8913
157 ZEB 0.8913
158 2GD 0.8910
159 X29 0.8908
160 GEO 0.8907
161 ZSP 0.8906
162 H4B 0.8905
163 BMC 0.8896
164 DDU 0.8894
165 5AE 0.8889
166 A3N 0.8884
167 CTE 0.8880
168 JY4 0.8878
169 DTE 0.8875
170 Z2T 0.8872
171 C0H 0.8864
172 JVQ 0.8862
173 Q2S 0.8861
174 0OK 0.8860
175 6J3 0.8860
176 1KN 0.8859
177 1FL 0.8851
178 5E5 0.8846
179 KWB 0.8845
180 PZ8 0.8842
181 BVD 0.8842
182 5JT 0.8841
183 A4G 0.8838
184 EXX 0.8834
185 C4F 0.8833
186 NXB 0.8831
187 DK4 0.8830
188 MBY 0.8828
189 DXK 0.8827
190 D1M 0.8827
191 JA3 0.8825
192 GPK 0.8825
193 B5A 0.8824
194 JMQ 0.8822
195 H2B 0.8820
196 5GP 0.8816
197 22L 0.8815
198 092 0.8815
199 BIO 0.8811
200 4L2 0.8809
201 DHZ 0.8808
202 6U5 0.8807
203 MFR 0.8806
204 QME 0.8806
205 5E4 0.8806
206 4GU 0.8804
207 MPU 0.8803
208 ITW 0.8799
209 Z15 0.8797
210 C0Y 0.8796
211 Q9T 0.8789
212 SX3 0.8787
213 9CE 0.8786
214 XYP AHR 0.8786
215 78U 0.8783
216 EXR 0.8782
217 BRD 0.8782
218 Z57 0.8781
219 GPQ 0.8778
220 M01 0.8778
221 NEU 0.8777
222 5BX 0.8772
223 0SY 0.8771
224 LOX XYP 0.8768
225 N5O 0.8766
226 C4E 0.8764
227 2UD 0.8762
228 3QI 0.8761
229 GPU 0.8759
230 DBQ 0.8757
231 0OO 0.8752
232 FCW 0.8750
233 9RM 0.8749
234 NIY 0.8748
235 BGC GLC 0.8747
236 EF2 0.8747
237 2J5 0.8747
238 FT2 0.8746
239 4K2 0.8746
240 K80 0.8746
241 RR7 GLC 0.8744
242 W29 0.8739
243 WV7 0.8739
244 ID8 0.8739
245 4OG 0.8738
246 OVE 0.8733
247 CX5 0.8731
248 848 0.8729
249 BFH 0.8729
250 BBY 0.8727
251 EAJ 0.8727
252 Q4G 0.8726
253 BGC OXZ 0.8725
254 96Z 0.8725
255 4AB 0.8722
256 GAL FUC 0.8721
257 64I 0.8721
258 B21 0.8719
259 BC3 0.8719
260 IMP 0.8716
261 8DA 0.8716
262 3D8 0.8715
263 JGB 0.8715
264 ER6 0.8715
265 S0G 0.8715
266 M5H 0.8713
267 3IP 0.8712
268 2GQ 0.8711
269 7D1 MAN 0.8710
270 EXL 0.8709
271 AJ4 0.8708
272 LVY 0.8708
273 HVE 0.8708
274 CJZ 0.8708
275 ALN 0.8708
276 IFM BGC 0.8707
277 TI7 0.8707
278 GLC IFM 0.8705
279 1Q4 0.8704
280 6ZW 0.8697
281 MAN IFM 0.8695
282 JRO 0.8691
283 IMK 0.8689
284 I0D 0.8687
285 ABM 0.8685
286 PF1 0.8682
287 DS8 0.8682
288 EV2 0.8680
289 FY8 0.8678
290 AWE 0.8678
291 AUV 0.8677
292 16Z 0.8677
293 AVA 0.8677
294 ERJ 0.8676
295 B4L 0.8672
296 GLC DMJ 0.8672
297 51Y 0.8668
298 SRA 0.8666
299 7EH 0.8666
300 LL1 0.8664
301 SY4 0.8664
302 WS6 0.8662
303 3WK 0.8662
304 2DL 0.8661
305 5V7 0.8660
306 JOB 0.8659
307 FT6 0.8657
308 CUH 0.8654
309 LMS 0.8652
310 9FH 0.8652
311 TXQ 0.8650
312 X48 0.8650
313 3Y7 0.8650
314 IXM 0.8649
315 BHS 0.8647
316 BGC GAL 0.8647
317 TH1 0.8647
318 TVZ 0.8647
319 NQ8 0.8646
320 MAN MNM 0.8645
321 RE4 0.8642
322 AV4 0.8640
323 CJB 0.8640
324 0FR 0.8637
325 DNQ 0.8637
326 R9G 0.8634
327 M0N 0.8633
328 Y70 0.8632
329 H75 0.8632
330 PW1 0.8631
331 H70 0.8628
332 MXD 0.8625
333 RK4 0.8623
334 774 0.8623
335 42R 0.8619
336 DKZ 0.8619
337 I2E 0.8618
338 LTN 0.8618
339 DX2 0.8616
340 2P3 0.8613
341 IQZ 0.8612
342 MMA XYP 0.8610
343 MIL 0.8607
344 WVV 0.8607
345 8D6 0.8606
346 CX6 0.8604
347 UKV 0.8602
348 GF7 0.8598
349 W23 0.8596
350 BGC BGC 0.8594
351 EMO 0.8592
352 OUG 0.8592
353 885 0.8588
354 JO5 0.8582
355 DKX 0.8579
356 1YO 0.8578
357 QKU 0.8577
358 GLC GLC 0.8576
359 IMV 0.8574
360 6EL 0.8572
361 AMR 0.8571
362 X11 0.8570
363 DGO Z61 0.8570
364 D64 0.8569
365 KUP 0.8563
366 LZJ 0.8563
367 581 0.8561
368 EMU 0.8560
369 HDU 0.8556
370 5SD 0.8555
371 9FG 0.8555
372 19E 0.8550
373 71V 0.8550
374 4NR 0.8549
375 ZRK 0.8548
376 CHQ 0.8545
377 145 0.8540
378 TES 0.8536
379 CB1 0.8534
380 2KU 0.8534
381 1WO 0.8534
382 L3L 0.8532
383 DHT 0.8523
384 U5P 0.8509
385 CBE 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EPW; Ligand: JMQ; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 3epw.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3MKN DNB 33.2278
2 3MKN DNB 33.2278
3 1YOE RIB 38.1988
4 1YOE RIB 38.1988
Pocket No.: 2; Query (leader) PDB : 3EPW; Ligand: JMQ; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 3epw.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3MKN DNB 33.2278
2 3MKN DNB 33.2278
3 1YOE RIB 38.1988
4 1YOE RIB 38.1988
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