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Receptor
PDB id Resolution Class Description Source Keywords
2Y88 1.33 Å EC: 5.3.1.24 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PHOSPHORIBOSYL ISOMERASE (VARIANT D11N) WITH BOUND PRFAR MYCOBACTERIUM TUBERCULOSIS AROMATIC AMINO ACID BIOSYNTHESIS ISOMERASE TIM-BARREL HISBIOSYNTHESIS TRYPTOPHAN BIOSYNTHESIS
Ref.: BISUBSTRATE SPECIFICITY IN HISTIDINE/TRYPTOPHAN BIOSYNTHESIS ISOMERASE FROM MYCOBACTERIUM TUBERCULO ACTIVE SITE METAMORPHOSIS. PROC.NATL.ACAD.SCI.USA V. 108 3554 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2ER A:1246;
Valid;
none;
submit data
577.331 C15 H25 N5 O15 P2 c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Y88 1.33 Å EC: 5.3.1.24 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PHOSPHORIBOSYL ISOMERASE (VARIANT D11N) WITH BOUND PRFAR MYCOBACTERIUM TUBERCULOSIS AROMATIC AMINO ACID BIOSYNTHESIS ISOMERASE TIM-BARREL HISBIOSYNTHESIS TRYPTOPHAN BIOSYNTHESIS
Ref.: BISUBSTRATE SPECIFICITY IN HISTIDINE/TRYPTOPHAN BIOSYNTHESIS ISOMERASE FROM MYCOBACTERIUM TUBERCULO ACTIVE SITE METAMORPHOSIS. PROC.NATL.ACAD.SCI.USA V. 108 3554 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2Y88 - 2ER C15 H25 N5 O15 P2 c1nc(c(n1[....
2 2Y85 - 137 C12 H18 N O9 P c1ccc(c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2Y88 - 2ER C15 H25 N5 O15 P2 c1nc(c(n1[....
2 2Y85 - 137 C12 H18 N O9 P c1ccc(c(c1....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2Y88 - 2ER C15 H25 N5 O15 P2 c1nc(c(n1[....
2 2Y85 - 137 C12 H18 N O9 P c1ccc(c(c1....
3 5AB3 - 2ER C15 H25 N5 O15 P2 c1nc(c(n1[....
4 5G4W - GUO C15 H25 N5 O15 P2 c1nc(c(n1[....
5 5A5W - GUO C15 H25 N5 O15 P2 c1nc(c(n1[....
6 5AHF - GUO C15 H25 N5 O15 P2 c1nc(c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2ER; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 2ER 1 1
2 FAI 0.647727 0.931507
3 1PR 0.566038 0.934211
4 JLN 0.542553 0.905405
5 AMZ 0.494624 0.931507
6 GUO 0.472222 0.958904
7 C2R 0.463158 0.918919
8 NIA 0.424242 0.8375
9 A 0.405941 0.831169
10 AMP 0.405941 0.831169
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Y88; Ligand: 2ER; Similar sites found with APoc: 391
This union binding pocket(no: 1) in the query (biounit: 2y88.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 1JCM 137 None
2 2ZHL NAG GAL GAL NAG None
3 5TPV TYD None
4 2E1A MSE None
5 4POS NAG SIA GAL 0.819672
6 4Q5H ANP 1.14943
7 5I35 ANP 1.22951
8 1U5R ATP 1.22951
9 3JQQ A2P 1.22951
10 5HCA BGC 1.22951
11 1K3A ACP 1.22951
12 3RFA SAM 1.63934
13 3HAV ATP 1.63934
14 4JLS 3ZE 1.97368
15 3RGA LSB 2.04918
16 2BLE 5GP 2.04918
17 5KO1 6UY 2.04918
18 3H55 GLA 2.04918
19 3C8F MT2 2.04918
20 2VSS ACO 2.04918
21 5V3D FCN 2.06897
22 5VM6 9EG 2.18978
23 5FS0 5JC 2.36967
24 5WS9 ATP 2.45902
25 1Z44 FMN 2.45902
26 1Z48 FMN 2.45902
27 1Z42 FMN 2.45902
28 3GLC R5P 2.45902
29 1Z41 FMN 2.45902
30 5YK1 ANP 2.45902
31 5T9C G3P 2.45902
32 3HF3 FMN 2.45902
33 3H4L ANP 2.45902
34 2VN9 GVD 2.45902
35 5WZN A2G 2.45902
36 3HQP ATP 2.45902
37 2PHT MAN MAN MAN BMA MAN 2.45902
38 4V15 PLP 2.45902
39 3B00 16A 2.45902
40 3HQP OXL 2.45902
41 5KOR GDP 2.45902
42 4OOE FOM 2.45902
43 3VOT ADP 2.45902
44 5H9P TD2 2.53165
45 4IAW LIZ 2.65957
46 4WVW SLT 2.77778
47 5GJO PLP 2.86885
48 2C6Q IMP 2.86885
49 3JQ9 AX1 2.86885
50 2OEM 1AE 2.86885
51 2C6Q NDP 2.86885
52 3U7Q HCA 2.86885
53 1H2K OGA 2.86885
54 3PLS ANP 2.86885
55 5EXK MET 2.86885
56 1H2M OGA 2.86885
57 5GMH RX8 2.86885
58 3P3N AKG 2.86885
59 5JWP AKG 2.86885
60 2MAS PIR 2.86885
61 5ODY 9SK 2.89855
62 1DBT U5P 2.92887
63 2HPL ASP ASP LEU TYR GLY 3
64 2ZQO NGA 3.07692
65 3EXS 5RP 3.16742
66 4BI7 PGA 3.27869
67 4Z0G 5GP 3.27869
68 3U6W KIV 3.27869
69 4Z87 5GP 3.27869
70 1SR9 KIV 3.27869
71 2NVA PL2 3.27869
72 5Z3I ADE 3.27869
73 2NZ2 ASP 3.27869
74 1ONX ASP 3.27869
75 2WET TRP 3.27869
76 3ATY FMN 3.27869
77 1P4A PCP 3.27869
78 2RJH DCS 3.27869
79 1F76 FMN 3.27869
80 5A6N U7E 3.27869
81 2XN5 FUN 3.27869
82 5JOX EDG 3.27869
83 2W5P CL8 3.3557
84 5KBE IPH 3.49345
85 4OIT MAN 3.53982
86 4JWK CTN 3.62694
87 5DCH 1YO 3.64583
88 3X01 AMP 3.68852
89 2PLK P3D 3.68852
90 1ON3 DXX 3.68852
91 3Q60 ATP 3.68852
92 4A22 TD4 3.68852
93 4ZCW 4NG 3.68852
94 3NY4 SMX 3.68852
95 4FE2 ASP 3.68852
96 2PUL ACP 3.68852
97 3NEM ATP 3.68852
98 1Q6O LG6 3.7037
99 1VKF CIT 3.7234
100 5UPK ANP 3.78378
101 1DZK PRZ 3.82166
102 5XEG AKG 3.8961
103 3ESS 18N 3.91304
104 1LOR BMP 3.94737
105 5JSP DQY 3.9801
106 2FLI DX5 4.09091
107 2QCD U5P 4.09836
108 4HKP 16B 4.09836
109 3GAY P6T 4.09836
110 4HKP TKW 4.09836
111 1OFD FMN 4.09836
112 4H3P ANP 4.09836
113 1KKR 2AS 4.09836
114 3WWX DIA 4.09836
115 2PUZ NIG 4.09836
116 1OFD AKG 4.09836
117 1OBD ATP 4.09836
118 6D61 4AA 4.10256
119 3I6B KDO 4.44444
120 1EIX BMQ 4.4898
121 1QDS PGA 4.5082
122 4I9A NCN 4.5082
123 1LBF 137 4.5082
124 6CI9 F3V 4.5082
125 1VYP TNF 4.5082
126 4IGQ THR M3L GLN 4.5082
127 4Y0X ADP 4.5082
128 5F33 PGH 4.5082
129 6AM8 TRP 4.5082
130 1VYP FMN 4.5082
131 3FWN 6PG 4.5082
132 1NC4 DOF 4.52489
133 1NC2 DOE 4.52489
134 3E3U NVC 4.56853
135 4QM9 CYS 4.62428
136 3A6T 8OG 4.65116
137 6BVE PGA 4.91803
138 4CW5 FMN 4.91803
139 2D0V PQQ 4.91803
140 4JIQ FMN 4.91803
141 4JIQ 1L5 4.91803
142 5VSM 5AD 4.91803
143 5VSM MET 4.91803
144 2FFC U5P 4.91803
145 3LGG CFE 4.91803
146 1IA9 ANP 4.91803
147 5YRL GLC GLC 4.92958
148 5UMY TNN 5
149 3SHR CMP 5.01672
150 4Y24 TD2 5.19481
151 3VMG 9CA 5.21739
152 4YLZ LAT NAG GAL 5.22876
153 2TPS TPS 5.28634
154 1SW0 PGA 5.32787
155 2OO0 PLP 5.32787
156 1OJK GLC BGC 5.32787
157 3N9R TD3 5.32787
158 1OJJ GLC GAL 5.32787
159 1DQX BMP 5.32787
160 2DUR MAN MAN 5.32787
161 3C56 PH4 5.32787
162 4BWL MN9 5.32787
163 1ICP FMN 5.32787
164 4WES HCA 5.32787
165 4WZH FMN 5.32787
166 3VSV XYP 5.32787
167 3C3N FMN 5.32787
168 1PVN MZP 5.32787
169 4WW7 AMP 5.32787
170 3HMO STU 5.32787
171 3QO8 SSA 5.32787
172 2YAB AMP 5.32787
173 1ME8 RVP 5.32787
174 3PDT ADP 5.32787
175 5Y4K AKR 5.32787
176 6F5U CQN 5.35714
177 5HV0 AKG 5.52995
178 4F9C 0SX 5.55556
179 1OGZ EQU 5.6
180 1GT4 UNA 5.66038
181 5K21 6QF 5.67376
182 5EYW PGA 5.7377
183 2OVW CBI 5.7377
184 2Q3O FMN 5.7377
185 4QNW FMN 5.7377
186 2Q3R FMN 5.7377
187 2Q8Z NUP 5.7377
188 3ANY 2A3 5.7377
189 1PS9 FMN 5.7377
190 1CZA ADP 5.7377
191 5YSN 5AD 5.7377
192 4TMC HBA 5.7377
193 1ZTH ADP 5.7377
194 2PYW ADP 5.7377
195 3TDV GDP 5.7377
196 2GUD MAN 5.7377
197 2WK1 SAH 5.7377
198 4TMC FMN 5.7377
199 1ZP9 ATP 5.7377
200 3ZW2 NAG GAL FUC 5.74713
201 3OYW TDG 5.97015
202 2PTM CMP 6.06061
203 1OGX EQU 6.10687
204 1LK7 DER 6.11354
205 5TCI MLI 6.14754
206 1WDD CAP 6.14754
207 1NJJ ORX 6.14754
208 5DBX ANP 6.14754
209 3AXM 6PG 6.14754
210 2VD9 EPC 6.14754
211 2VD9 IN5 6.14754
212 2X5F PLP 6.14754
213 5X7Q GLC GLC GLC GLC GLC 6.14754
214 5X7Q GLC GLC GLC GLC 6.14754
215 3WG3 A2G GAL NAG FUC 6.17978
216 2FKA BEF 6.20155
217 6CZI 38E 6.25
218 3BW2 FMN 6.50407
219 1AL8 FMN 6.55738
220 5M06 ADP 6.55738
221 5J5R IMP 6.55738
222 5J5R 6G1 6.55738
223 3FXU TSU 6.55738
224 2OHV NHL 6.55738
225 5FXD H7Y 6.55738
226 2B3B GLC 6.55738
227 4IGH ORO 6.55738
228 4IGH 1EA 6.55738
229 4IGH FMN 6.55738
230 4QDC ASD 6.55738
231 3LGS ADE 6.55738
232 2B3B BGC 6.55738
233 2BS5 BGC GAL FUC 6.66667
234 1WW5 SGA BGC 6.875
235 5TBM 79A 6.95652
236 2BTM PGA 6.96721
237 1TRD PGH 6.96721
238 4RW3 IPD 6.96721
239 1YKD CMP 6.96721
240 5OCS FMN 6.96721
241 4OCV ANP 6.96721
242 1SWG BTN 7.03125
243 2R0H CTO 7.31707
244 4AF5 CIT 7.36842
245 2YPI PGA 7.37705
246 5VJE GOS 7.37705
247 5J75 6GQ 7.37705
248 1G72 PQQ 7.37705
249 1C3X 8IG 7.37705
250 1F52 ADP 7.37705
251 2P7Q GG6 7.5188
252 5CSS G3P 7.52212
253 2XCM ADP 7.6087
254 1YRE COA 7.61421
255 1UJP CIT 7.74908
256 5AHN IMP 7.78689
257 5AHM IMP 7.78689
258 6DVH FMN 7.78689
259 3UWV 2PG 7.78689
260 1G4U AF3 7.78689
261 4BS0 6NT 7.78689
262 1GPM CIT 7.78689
263 1BWV CAP 7.78689
264 3QSB 743 7.78689
265 5GVH FMN 7.96178
266 2GQR ADP 8.01688
267 4IXH IMP 8.19672
268 2V68 CAP 8.19672
269 2V6A CAP 8.19672
270 2V63 CAP 8.19672
271 1IR1 CAP 8.19672
272 2HFK E4H 8.19672
273 4K37 SAM 8.19672
274 3VNM SDD 8.19672
275 4K39 SAM 8.19672
276 5UN9 NHT 8.19672
277 5LVP ATP 8.19672
278 1XTT U5P 8.33333
279 2F7C CCU 8.58369
280 6EK3 OUL 8.59729
281 6BKA FMN 8.60656
282 3PUR 2HG 8.60656
283 2FJK 13P 8.60656
284 3OIX FMN 8.60656
285 5GLT BGC GAL NAG GAL 8.60656
286 1QPR PPC 8.60656
287 3REU ATP 8.60656
288 1NVM OXL 8.60656
289 1ZFJ IMP 9.01639
290 6BFG FMN 9.01639
291 2HSA FMN 9.01639
292 1FDJ 13P 9.01639
293 1TUF AZ1 9.01639
294 1P4C FMN 9.01639
295 1FDJ 2FP 9.01639
296 1L5Y BEF 9.03226
297 1Q7L GLY 9.09091
298 4HIA FMN 9.09091
299 4YMZ 13P 9.16335
300 2GJ3 FAD 9.16667
301 2QL9 CIT 9.24856
302 2Z6I FMN 9.42623
303 2Z6J FMN 9.42623
304 1TH8 ADP 9.48276
305 4XYM A12 9.56522
306 4XZ3 ACP 9.56522
307 4KU7 PCG 9.80392
308 4JEJ 1GP 9.83607
309 1W8S FBP 9.83607
310 1QH8 HCA 9.83607
311 3NB0 G6P 9.83607
312 1TB3 FMN 9.83607
313 3MI3 LYS 9.83607
314 2R00 OEG 9.83607
315 1GXU 2HP 9.89011
316 5DYO FLU 9.90566
317 5N9Z CAP 10.0719
318 5OYA CAP 10.0719
319 3B0P FMN 10.2459
320 2V67 CAP 10.2459
321 1W6F ISZ 10.2459
322 4N02 FNR 10.2459
323 1Y7P RIP 10.3139
324 4NFE BEN 10.5485
325 1UZD CAP 10.6557
326 2VDH CAP 10.6557
327 1IR2 CAP 10.6557
328 1GK8 CAP 10.6557
329 3AXK NDP 10.8527
330 3VKC FPQ 11.0656
331 4M5P FMN 11.0656
332 2GJ5 VD3 11.1111
333 3SAO NKN 11.25
334 1SU2 ATP 11.3208
335 1OX5 1PR 11.4754
336 4QXB OGA 11.4754
337 3N1S 5GP 11.7647
338 5LDQ NAP 11.8644
339 2WQN ADP 11.8852
340 1TV5 FMN 11.8852
341 1TV5 ORO 11.8852
342 3KRU FMN 11.8852
343 2NSX IFM 11.8852
344 3RMK BML 12.0482
345 4UTU LRY 12.2271
346 4UTW RFW 12.2271
347 2NLI LAC 12.2951
348 2NLI FMN 12.2951
349 5W8X UDP 12.2951
350 1ONI BEZ 12.3188
351 4Q4K FMN 12.7049
352 4AF0 IMP 12.7049
353 3W9Z FMN 12.7049
354 2C49 ADN 12.7049
355 4K3H 1OM 12.7119
356 2F6U CIT 12.8205
357 1O9W NAG 12.9944
358 1CX9 NHP 13.0597
359 4XP7 FNR 13.1148
360 4R38 RBF 13.5714
361 6E08 NAP 13.9344
362 4A3U FMN 14.3443
363 6BSX E7S 14.6067
364 6CS9 PIO 14.6341
365 3CXO 3LR 14.7541
366 1UZH CAP 14.7541
367 2RDT FMN 14.7541
368 1EP2 FMN 14.7541
369 4LRJ ANP 14.7929
370 2GJN FMN 15.1639
371 2GJN NIS 15.1639
372 3TAO PGH 15.3558
373 3S5Y DGJ 15.5738
374 2BES RES 15.6977
375 1LYX PGA 15.9836
376 4NAE 1GP 16.4444
377 1RBL CAP 16.5138
378 3OVR 5SP 16.6667
379 1GVF PGH 18.0328
380 1KJ1 MAN 18.3486
381 5AEW BNL 19.1489
382 3CTL S6P 19.9134
383 3QH2 3NM 20.8145
384 1M5W DXP 20.9877
385 1KBJ FMN 21.7213
386 1KBI FMN 21.7213
387 1KBI PYR 21.7213
388 1VHN FMN 25.4098
389 4PVR ASP 32.377
390 2XUM OGA 35
391 4EWN 0VR 41.3934
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