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Receptor
PDB id Resolution Class Description Source Keywords
1me8 1.9 Å EC: 1.1.1.205 INOSINE MONOPHOSPHATE DEHYDROGENASE (IMPDH) FROM TRITRICHOMO WITH RVP BOUND TRITRICHOMONAS FOETUS ALPHA BETA BARREL OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF TRITRICHOMONAS FOETUS INOSINE MONOPHOSPHATE DEHYDROGENASE IN COMPLEX WITH THE INH RIBAVIRIN MONOPHOSPHATE REVEALS A CATALYSIS-DEPENDE ION-BINDING SITE J.BIOL.CHEM. V. 277 50654 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:900;
Part of Protein;
none;
submit data
39.098 K [K+]
NA A:901;
Part of Protein;
none;
submit data
22.99 Na [Na+]
RVP A:602;
Valid;
none;
Ki = 65 nM
324.185 C8 H13 N4 O8 P c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ME8 1.9 Å EC: 1.1.1.205 INOSINE MONOPHOSPHATE DEHYDROGENASE (IMPDH) FROM TRITRICHOMO WITH RVP BOUND TRITRICHOMONAS FOETUS ALPHA BETA BARREL OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF TRITRICHOMONAS FOETUS INOSINE MONOPHOSPHATE DEHYDROGENASE IN COMPLEX WITH THE INH RIBAVIRIN MONOPHOSPHATE REVEALS A CATALYSIS-DEPENDE ION-BINDING SITE J.BIOL.CHEM. V. 277 50654 2002
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1MEI - MOA C17 H20 O6 Cc1c2c(c(c....
2 1ME9 - IMP C10 H13 N4 O8 P c1nc2c(n1[....
3 1ME8 Ki = 65 nM RVP C8 H13 N4 O8 P c1nc(nn1[C....
4 1MEW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1ME7 Ki = 65 nM RVP C8 H13 N4 O8 P c1nc(nn1[C....
6 1MEH - MOA C17 H20 O6 Cc1c2c(c(c....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1MEI - MOA C17 H20 O6 Cc1c2c(c(c....
2 1ME9 - IMP C10 H13 N4 O8 P c1nc2c(n1[....
3 1ME8 Ki = 65 nM RVP C8 H13 N4 O8 P c1nc(nn1[C....
4 1MEW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1ME7 Ki = 65 nM RVP C8 H13 N4 O8 P c1nc(nn1[C....
6 1MEH - MOA C17 H20 O6 Cc1c2c(c(c....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1LRT Ki = 2.3 uM TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
2 1MEI - MOA C17 H20 O6 Cc1c2c(c(c....
3 1ME9 - IMP C10 H13 N4 O8 P c1nc2c(n1[....
4 1ME8 Ki = 65 nM RVP C8 H13 N4 O8 P c1nc(nn1[C....
5 2BZN - IMP C10 H13 N4 O8 P c1nc2c(n1[....
6 4ZQN Ki = 17 nM 4QO C22 H26 Cl N3 O2 CC(=C)c1cc....
7 4ZQO Ki = 14 nM Q67 C21 H16 Cl2 N4 O2 C[C@@H](C(....
8 4IXH ic50 = 6.1 nM Q21 C25 H19 N3 O3 C[C@@H](C(....
9 5OU3 ic50 = 0.52 uM AUN C22 H20 Br N5 O2 C[C@@H](C(....
10 5OU1 ic50 = 0.77 uM AUQ C16 H16 I N O3 C[C@@H](C(....
11 5K4Z Kd = 0.7 uM 6Q8 C20 H18 F N5 O3 S Cc1c(c([nH....
12 5OU2 ic50 = 674 uM 36Y C9 H7 Br N2 c1cc(ccc1c....
13 5J5R Ki = 0.1 uM 6G1 C20 H25 N3 O3 S c1cc2cnccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RVP; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 RVP 1 1
2 RBV 0.672414 0.835821
3 AMZ 0.527778 0.9
4 C2R 0.506849 0.887324
5 NIA 0.493333 0.828947
6 FAI 0.487179 0.9
7 IRN 0.485294 0.850746
8 AIR 0.478873 0.884058
9 A 0.467532 0.847222
10 AMP 0.467532 0.847222
11 JLN 0.45 0.873239
12 AAM 0.432099 0.847222
13 7RA 0.432099 0.835616
14 1RB 0.43038 0.814286
15 8BR 0.426829 0.792208
16 RBZ 0.425 0.780822
17 5GP 0.423529 0.84
18 G 0.423529 0.84
19 71V 0.421687 0.772152
20 7RP 0.419753 0.830986
21 IMP 0.416667 0.837838
22 P2P 0.414634 0.808219
23 RMB 0.414634 0.802817
24 IMO 0.414634 0.833333
25 GUO 0.413043 0.875
26 93A 0.411765 0.768293
27 GRF 0.409836 0.727273
28 2SA 0.406593 0.815789
29 PMO 0.404762 0.780822
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ME8; Ligand: RVP; Similar sites found with APoc: 315
This union binding pocket(no: 1) in the query (biounit: 1me8.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 2HS3 FGR 0.994036
2 1VFS DCS 1.29534
3 2I4O ATP 1.31004
4 5TSH ADP 1.39165
5 5TSH ANP 1.39165
6 3KN5 ANP 1.53846
7 2D24 XYS XYS 1.6055
8 4H3P ANP 1.65746
9 5D63 FUC GAL GLA 1.70648
10 4OB6 S2T 1.75953
11 4ZH7 FUC GAL NAG GAL FUC 1.78926
12 2YFO GLA 1.78926
13 2YFO GAL 1.78926
14 2VD9 EPC 1.79028
15 2VD9 IN5 1.79028
16 4J0Q GDP 1.84758
17 4L77 CNL 2.01005
18 5H7K GDP 2.01511
19 4XP7 FNR 2.02312
20 1TV5 FMN 2.0316
21 4QNW FMN 2.04082
22 3I27 SID 2.08333
23 4KBA 1QM 2.1148
24 2JGV ADP 2.12121
25 4J51 N75 2.14724
26 2PLK P3D 2.14797
27 5M42 FMN 2.15054
28 5M06 ADP 2.17391
29 1SW1 PBE 2.18182
30 2WVZ KIF 2.18688
31 4I53 1C1 2.23464
32 5HCN GCP 2.29885
33 2VN9 GVD 2.32558
34 2OO0 PLP 2.33546
35 4EZD SEY 2.34375
36 1PS9 FMN 2.38569
37 1WNB BTL 2.42424
38 6F5W KG1 2.43902
39 3V1S 0LH 2.48447
40 3AXM 6PG 2.51572
41 1WDD CAP 2.51572
42 2Q3O FMN 2.55754
43 4HKP 16B 2.5641
44 4HKP TKW 2.5641
45 1PMO PLR 2.57511
46 4XFR CIT 2.57611
47 4XG0 CIT 2.57611
48 2WPX ACO 2.58449
49 2I6U NVA 2.60586
50 1UPF URF 2.67857
51 5O4F 8VE 2.71318
52 3QTP 2PG 2.72109
53 4YMZ 13P 2.78884
54 1LYX PGA 2.82258
55 4PB2 5UD 2.83019
56 4ZGR NGA GAL 2.83401
57 1CZA G6P 2.83533
58 3ATY FMN 2.90237
59 2HK1 FUD 2.91262
60 4D9C PMP 2.92398
61 2G36 TRP 2.94118
62 1G7S GDP 2.98211
63 5XFV FMN 2.98211
64 4B47 GDP 3.0303
65 3RKR NAP 3.05344
66 2QCD U5P 3.07692
67 2HZY DHJ 3.08789
68 5MBC FMN 3.11615
69 5H6S HDH 3.1185
70 4A3U FMN 3.18091
71 2PZI AXX 3.18091
72 2ZUX RAM 3.18091
73 2W2X GSP 3.22581
74 2HSA FMN 3.23383
75 5TCI MLI 3.26087
76 1V59 NAD 3.34728
77 1ICP FMN 3.45745
78 4B3J COA 3.47395
79 5HDJ FMN 3.50195
80 4DCT GDP 3.57853
81 3CTL S6P 3.57853
82 5EYW PGA 3.61446
83 1P9B HDA 3.61991
84 2OG2 MLI 3.62117
85 1A4R GNH 3.66492
86 1A4R GDP 3.66492
87 1MEX RAC 3.72093
88 3GLC R5P 3.72881
89 5H2U 1N1 3.74532
90 3OIX FMN 3.76812
91 5U6C 7YS 3.77734
92 5WS9 OXL 3.78947
93 5GJO PLP 3.80711
94 5HVJ ANP 3.80952
95 3BGD SAH 3.84615
96 4PVR ASP 3.87097
97 5M04 GDP 3.88889
98 3AI8 HNQ 3.90625
99 1TUF AZ1 3.91705
100 1GPM CIT 3.97614
101 5V49 MET 3.97614
102 3H8G BES 3.97614
103 1NJJ ORX 4
104 2XG5 EC2 4.04624
105 2XG5 EC5 4.04624
106 3QH2 3NM 4.0724
107 3EXS 5RP 4.0724
108 2RC8 DSN 4.08163
109 1I4D GDP 4.16667
110 3C3N FMN 4.16667
111 4OKE AMP 4.16667
112 4GUS FAD 4.17495
113 4GUT FAD 4.17495
114 4FWE FAD 4.17495
115 3PPQ CHT 4.18006
116 1GVF PGH 4.1958
117 5ZI9 FLC 4.23077
118 2YN4 39J 4.23729
119 1YKD CMP 4.27136
120 3B9Q MLI 4.30464
121 1UNH IXM 4.32692
122 1G4U AF3 4.34783
123 2BTM PGA 4.36508
124 3LF0 ATP 4.38596
125 1VYP TNF 4.3956
126 1VYP FMN 4.3956
127 5CSS G3P 4.42478
128 2FJU GSP 4.49438
129 1M5W DXP 4.52675
130 6DVH FMN 4.56853
131 3NKV GNP 4.57143
132 1F5V FMN 4.58333
133 1RBL CAP 4.58716
134 4KCT PYR 4.60922
135 5YJS SAL 4.61538
136 2ZX2 RAM 4.61538
137 1NIU DCS 4.63918
138 2CDU ADP 4.64602
139 1FDJ 13P 4.6832
140 1FDJ 2FP 4.6832
141 5LX6 78P 4.71204
142 1Z44 FMN 4.73373
143 1Z48 FMN 4.73373
144 1Z41 FMN 4.73373
145 1Z42 FMN 4.73373
146 5VJE GOS 4.7486
147 4JIQ 1L5 4.77454
148 4JIQ FMN 4.77454
149 1TB3 FMN 4.82955
150 1M2W NAD 4.86815
151 1DQX BMP 4.86891
152 5HY1 WDL 4.88432
153 3MJY FMN 4.91329
154 3MJY IJZ 4.91329
155 2FJK 13P 4.91803
156 4GLW 0XT 4.91803
157 2CJU PHX 4.95868
158 3L8H FX1 5.02793
159 1TZJ A3B 5.02959
160 1RZM PEP 5.02959
161 5AHO TLA 5.05952
162 4B5W PYR 5.07812
163 5OCS FMN 5.12129
164 1L5Y BEF 5.16129
165 3TAO PGH 5.24345
166 3OVR 5SP 5.26316
167 3W68 4PT 5.26316
168 5O96 SAM 5.30612
169 1VKF CIT 5.31915
170 6BSW UDP 5.32544
171 2Y88 2ER 5.32787
172 1YRB GDP 5.34351
173 3OQJ 3CX 5.36779
174 3BW2 FMN 5.42005
175 5EXK MET 5.43807
176 2HK9 SKM 5.45455
177 3N5C GDP 5.55556
178 5BXQ GDP 5.55556
179 2GNM MAN 5.55556
180 2ZL4 ALA ALA ALA ALA 5.61225
181 4WCX ALA 5.625
182 1SW0 PGA 5.64516
183 2YPI PGA 5.66802
184 3ZH4 FLC 5.72792
185 4WZH FMN 5.76369
186 2RHQ GAX 5.76541
187 6FA4 D1W 5.78035
188 3IB1 IMN 5.7971
189 2BES RES 5.81395
190 3N9R TD3 5.86319
191 5VJN IR8 5.88235
192 1IZC PYR 5.8997
193 1Q6O LG6 6.01852
194 2I6A 5I5 6.08696
195 5KSZ GCP 6.13208
196 1KNM LAT 6.15385
197 1BW9 PPY 6.17978
198 1BXG HCI 6.17978
199 4NAE 1GP 6.22222
200 4LUT DCS 6.23377
201 6FLZ MMA 6.25
202 1DBT U5P 6.27615
203 1TRD PGH 6.4
204 2GJN FMN 6.40244
205 2GJN NIS 6.40244
206 6B5K TYD 6.41892
207 2Y5S 78H 6.46258
208 3K6V CIT 6.49718
209 5EYP LOC 6.50888
210 1KBJ FMN 6.5534
211 5KJW 53C 6.55738
212 5GVH FMN 6.6879
213 1QPR PPC 6.69014
214 5A1S FLC 6.69643
215 2Q3R FMN 6.72043
216 3AB4 THR 6.74157
217 1SKQ GDP 6.75944
218 2GJP MAL 6.80412
219 1F76 FMN 6.84524
220 1LBF 137 6.88259
221 1V3S ATP 6.89655
222 3MHP FAD 6.95825
223 1KBI FMN 6.95825
224 5AVF TAU 7.00389
225 5F1V 3VN 7.07071
226 6BKA FMN 7.21925
227 1TIQ COA 7.22222
228 3MD0 GDP 7.32394
229 5TQZ GLC 7.33333
230 1RO7 CSF 7.33591
231 1EIX BMQ 7.34694
232 4CSD MFU 7.35294
233 1Z0A GDP 7.47126
234 3AI3 SOL 7.55467
235 5HPY GDP 7.56757
236 3DAK ANP 7.58621
237 5GVR LMR 7.69231
238 3M2W L8I 7.69231
239 1OX5 1PR 7.75348
240 4JEJ 1GP 7.78689
241 2JDU MFU 7.82609
242 2RJH DCS 7.91557
243 5MST FUM 7.95229
244 4XW2 SIM 8.08081
245 2WCI GSH 8.14815
246 4WXJ GLU 8.17844
247 1CM0 COA 8.33333
248 2F6U CIT 8.54701
249 2C49 ANP 8.54871
250 2V67 CAP 8.57143
251 2VDH CAP 8.57143
252 2V68 CAP 8.57143
253 2V6A CAP 8.57143
254 2QN6 GDP 8.60215
255 4UTU LRY 8.73362
256 4UTW RFW 8.73362
257 1W8S FBP 8.74525
258 4CW5 FMN 8.74751
259 3NBC LAT 8.78378
260 6BR7 BEF 9.02256
261 3UWV 2PG 9.1954
262 5ODQ 9SB 9.27835
263 1IR2 CAP 9.28571
264 5N9Z CAP 9.35252
265 4AF5 CIT 9.47368
266 1JCM 137 9.65251
267 4TMC FMN 9.67742
268 3T2W BTN 9.83607
269 1UZH CAP 9.83607
270 1GXU 2HP 9.89011
271 3FSY SCA 9.93976
272 5LX9 OLB 9.94036
273 1QDS PGA 9.96016
274 4BI7 PGA 10.1167
275 2TPS TPS 10.1322
276 3BXF 13P 10.1961
277 4I9A NCN 10.4167
278 1TL2 NDG 10.5932
279 5KOD IAC 10.7356
280 5O3Q CMP 10.8333
281 6BVE PGA 11.1332
282 2Z6I FMN 11.747
283 2Z6J FMN 11.747
284 1UJP CIT 11.8081
285 5APG EEM 11.8919
286 3GJ8 GDP 11.9565
287 1HTW ADP 12.0253
288 1S9D GDP 12.1951
289 2FLI DX5 12.2727
290 3B0P FMN 12.2857
291 3FXU TSU 12.459
292 5C2N NAG 12.5
293 4XO8 KGM 12.6582
294 6APL C5P 13.1016
295 2FKA BEF 13.1783
296 4LHW GNP 13.2184
297 2UVO NAG 13.4503
298 3W9Z FMN 13.6646
299 4EWN 0VR 14.2292
300 4Q4K FMN 14.5658
301 5A5W GUO 14.6245
302 3GJ5 GDP 14.7059
303 5A6N U7E 15.1943
304 1NXJ TLA 16.9399
305 43CA NPO 17.094
306 3GAY P6T 17.3375
307 5YRG BGC GLC 17.6056
308 5F7N NAG GAL FUC FUC A2G 18.3333
309 5WLB GNP 20.5882
310 5YRL GLC GLC 26.0563
311 5YRM BGC GLC 26.0563
312 1AL8 FMN 26.4624
313 2C6Q IMP 35.3276
314 2C6Q NDP 35.3276
315 2BLE 5GP 35.9673
Pocket No.: 2; Query (leader) PDB : 1ME8; Ligand: RVP; 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: 1me8.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1ME8; Ligand: RVP; 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: 1me8.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1ME8; Ligand: RVP; 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: 1me8.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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