Receptor
PDB id Resolution Class Description Source Keywords
2EG7 2 Å EC: 3.5.2.3 THE CRYSTAL STRUCTURE OF E. COLI DIHYDROOROTASE COMPLEXED WI ESCHERICHIA COLI AMIDOHYDROLASE TIM BARREL HYDROLASE
Ref.: STRUCTURES OF LIGAND-FREE AND INHIBITOR COMPLEXES O DIHYDROOROTASE FROM ESCHERICHIA COLI: IMPLICATIONS MOVEMENT IN INHIBITOR DESIGN J.MOL.BIOL. V. 370 812 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OTD A:410;
B:410;
 Valid;
Valid;
 none;
none;
 Ki = 1.3 uM
186.122 C6 H6 N2 O5 C1=C(...
ZN A:400;
A:401;
B:400;
B:401;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2EG7 2 Å EC: 3.5.2.3 THE CRYSTAL STRUCTURE OF E. COLI DIHYDROOROTASE COMPLEXED WI ESCHERICHIA COLI AMIDOHYDROLASE TIM BARREL HYDROLASE
Ref.: STRUCTURES OF LIGAND-FREE AND INHIBITOR COMPLEXES O DIHYDROOROTASE FROM ESCHERICHIA COLI: IMPLICATIONS MOVEMENT IN INHIBITOR DESIGN J.MOL.BIOL. V. 370 812 2007
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2Z28 - NCD C5 H8 N2 O5 C([C@@H](C....
2 2Z25 - NCD C5 H8 N2 O5 C([C@@H](C....
3 2EG8 Ki = 31.8 uM FOT C5 H3 F N2 O4 C1(=C(NC(=....
4 2Z2A - NCD C5 H8 N2 O5 C([C@@H](C....
5 2Z26 - NCD C5 H8 N2 O5 C([C@@H](C....
6 2Z24 - NCD C5 H8 N2 O5 C([C@@H](C....
7 1XGE Kd = 20.8 uM DOR C5 H6 N2 O4 C1[C@H](NC....
8 1J79 - ORO C5 H4 N2 O4 C1=C(NC(=O....
9 2Z29 - NCD C5 H8 N2 O5 C([C@@H](C....
10 2EG7 Ki = 1.3 uM OTD C6 H6 N2 O5 C1=C(NC(=O....
11 2Z27 - NCD C5 H8 N2 O5 C([C@@H](C....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2Z28 - NCD C5 H8 N2 O5 C([C@@H](C....
2 2Z25 - NCD C5 H8 N2 O5 C([C@@H](C....
3 2EG8 Ki = 31.8 uM FOT C5 H3 F N2 O4 C1(=C(NC(=....
4 2Z2A - NCD C5 H8 N2 O5 C([C@@H](C....
5 2Z26 - NCD C5 H8 N2 O5 C([C@@H](C....
6 2Z24 - NCD C5 H8 N2 O5 C([C@@H](C....
7 1XGE Kd = 20.8 uM DOR C5 H6 N2 O4 C1[C@H](NC....
8 1J79 - ORO C5 H4 N2 O4 C1=C(NC(=O....
9 2Z29 - NCD C5 H8 N2 O5 C([C@@H](C....
10 2EG7 Ki = 1.3 uM OTD C6 H6 N2 O5 C1=C(NC(=O....
11 2Z27 - NCD C5 H8 N2 O5 C([C@@H](C....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2Z28 - NCD C5 H8 N2 O5 C([C@@H](C....
2 2Z25 - NCD C5 H8 N2 O5 C([C@@H](C....
3 2EG8 Ki = 31.8 uM FOT C5 H3 F N2 O4 C1(=C(NC(=....
4 2Z2A - NCD C5 H8 N2 O5 C([C@@H](C....
5 2Z26 - NCD C5 H8 N2 O5 C([C@@H](C....
6 2Z24 - NCD C5 H8 N2 O5 C([C@@H](C....
7 1XGE Kd = 20.8 uM DOR C5 H6 N2 O4 C1[C@H](NC....
8 1J79 - ORO C5 H4 N2 O4 C1=C(NC(=O....
9 2Z29 - NCD C5 H8 N2 O5 C([C@@H](C....
10 2EG7 Ki = 1.3 uM OTD C6 H6 N2 O5 C1=C(NC(=O....
11 2Z27 - NCD C5 H8 N2 O5 C([C@@H](C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OTD; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 OTD 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: OTD; Similar ligands found: 562
No: Ligand Similarity coefficient
1 HLD 0.9693
2 0GZ 0.9689
3 PDC 0.9509
4 PD2 0.9462
5 DNC 0.9457
6 3MB 0.9408
7 QPR 0.9406
8 OW7 0.9395
9 RD4 0.9388
10 ORO 0.9363
11 8G0 0.9343
12 DNF 0.9331
13 2ZQ 0.9321
14 FLC 0.9303
15 UAN 0.9289
16 GV9 0.9288
17 7WR 0.9282
18 F12 0.9265
19 AW5 0.9264
20 TRA 0.9254
21 AIN 0.9250
22 II6 0.9243
23 NID 0.9242
24 CCB 0.9237
25 GLY PRO 0.9235
26 5WY 0.9222
27 1AL 0.9222
28 OVM 0.9212
29 EDM 0.9208
30 TSR 0.9203
31 VNL 0.9203
32 KYA 0.9202
33 NVU 0.9202
34 OXC 0.9202
35 FWB 0.9197
36 OW4 0.9191
37 XEN 0.9190
38 JKZ 0.9189
39 AKH 0.9185
40 OIA 0.9184
41 DOR 0.9184
42 SYA 0.9178
43 Q6T 0.9174
44 0GY 0.9173
45 CIT 0.9170
46 D1X 0.9167
47 D07 0.9166
48 7ZE 0.9164
49 BK9 0.9161
50 34D 0.9157
51 FBG 0.9149
52 42C 0.9149
53 MZM 0.9148
54 SRO 0.9138
55 NCD 0.9130
56 6VD 0.9128
57 ATH 0.9127
58 8GK 0.9124
59 9AP 0.9119
60 2AL 0.9119
61 C2U 0.9118
62 GCU 0.9117
63 KIB 0.9115
64 LDR 0.9105
65 Z5P 0.9104
66 URC 0.9103
67 7NI 0.9091
68 40H 0.9090
69 F31 0.9090
70 4ME 0.9088
71 PQK 0.9085
72 ICO 0.9084
73 5RN 0.9084
74 ZZ8 0.9083
75 2CG 0.9083
76 O2A 0.9082
77 0LH 0.9079
78 6BL 0.9077
79 A13 0.9077
80 M5N 0.9076
81 7VS 0.9076
82 FOT 0.9068
83 OKM 0.9065
84 PRZ 0.9061
85 CKU 0.9060
86 INE 0.9060
87 MHK 0.9054
88 CSN 0.9053
89 GDE 0.9053
90 MB1 0.9051
91 TSS 0.9049
92 KIA 0.9045
93 IOS 0.9044
94 4KL 0.9043
95 FGZ 0.9038
96 QSH 0.9037
97 M0Q 0.9037
98 ICT 0.9036
99 FXH 0.9034
100 0F9 0.9031
101 IJZ 0.9028
102 FE DB1 0.9025
103 J9W 0.9022
104 EKN 0.9021
105 NLG 0.9021
106 C2Y 0.9017
107 8WZ 0.9017
108 OVP 0.9016
109 M0W 0.9016
110 M1Q 0.9014
111 TRC 0.9012
112 M1H 0.9011
113 6XI 0.9010
114 4MU 0.9009
115 790 0.9009
116 1X7 0.9005
117 FRU 0.9004
118 7I2 0.9004
119 HLZ 0.8997
120 QMS 0.8997
121 X8D 0.8996
122 TWO 0.8994
123 J01 0.8994
124 67X 0.8992
125 9MG 0.8992
126 NLA 0.8991
127 HNQ 0.8989
128 HJP 0.8985
129 2LY 0.8983
130 UNC 0.8983
131 4A5 0.8983
132 NFQ 0.8981
133 M1E 0.8978
134 4HC 0.8977
135 ONR 0.8977
136 NSG 0.8977
137 GNL 0.8977
138 MNP 0.8977
139 8XQ 0.8975
140 92P 0.8973
141 5NS 0.8972
142 9DG 0.8971
143 M3Q 0.8971
144 AS3 0.8970
145 GAB 0.8970
146 6R8 0.8969
147 MJ2 0.8966
148 XQK 0.8965
149 MO8 0.8964
150 DHK 0.8961
151 GUN 0.8958
152 XAN 0.8956
153 I7A 0.8956
154 R8S 0.8954
155 JXW 0.8954
156 JR2 0.8952
157 APZ 0.8952
158 3MG 0.8949
159 DIE 0.8947
160 NGO 0.8946
161 EV0 0.8946
162 I6G 0.8944
163 V55 0.8944
164 AZ8 0.8943
165 EA1 0.8941
166 ZON 0.8941
167 091 0.8941
168 3NT 0.8941
169 3HB 0.8940
170 329 0.8939
171 1F1 0.8939
172 ARP 0.8937
173 5NE 0.8936
174 3AL 0.8936
175 463 0.8936
176 GTQ 0.8936
177 6DP 0.8935
178 30G 0.8934
179 GJS 0.8932
180 IAC 0.8931
181 OVV 0.8931
182 NGT 0.8930
183 NGW 0.8930
184 FBU 0.8928
185 M2K 0.8927
186 I3A 0.8927
187 54G 0.8927
188 49O 0.8926
189 MUA 0.8926
190 GM7 0.8926
191 3DM 0.8924
192 TQU 0.8922
193 EUG 0.8919
194 Q24 0.8918
195 DBJ 0.8918
196 KDO 0.8917
197 5OB 0.8917
198 PEY 0.8915
199 AQO 0.8914
200 4TU 0.8911
201 OMD 0.8910
202 60Q 0.8909
203 87L 0.8909
204 M5K 0.8908
205 AJ2 0.8908
206 YH7 0.8907
207 DRL 0.8905
208 2FY 0.8905
209 AZA 0.8904
210 APS 0.8904
211 NQ 0.8903
212 2D3 0.8902
213 RXA 0.8901
214 1XM 0.8899
215 PE0 0.8899
216 VK3 0.8899
217 HHT 0.8899
218 TNL 0.8898
219 MEW 0.8896
220 7FF 0.8895
221 X09 0.8894
222 DIU 0.8893
223 TVP 0.8893
224 TNF 0.8891
225 DQU 0.8888
226 6GU 0.8887
227 M6N 0.8887
228 NTC 0.8886
229 HA5 0.8884
230 VXX 0.8883
231 5WU 0.8883
232 6ME 0.8883
233 SYR 0.8882
234 6OT 0.8881
235 7ME 0.8881
236 9TZ 0.8879
237 9KH 0.8879
238 HA7 0.8878
239 6AP 0.8876
240 2A7 0.8875
241 141 0.8873
242 DNA 0.8872
243 AZG 0.8870
244 2MN 0.8870
245 H6B 0.8870
246 BGC 0.8869
247 8VN 0.8869
248 9UL 0.8869
249 0N7 0.8869
250 LZ2 0.8868
251 MBG 0.8867
252 PEZ 0.8865
253 CKA 0.8864
254 DA4 0.8864
255 5RG 0.8864
256 NMJ 0.8860
257 53C 0.8860
258 8TX 0.8858
259 AMG 0.8858
260 2ZM 0.8857
261 HQD 0.8856
262 44V 0.8854
263 5NI 0.8853
264 39U 0.8853
265 DHY 0.8852
266 TXW 0.8850
267 3S4 0.8848
268 LT8 0.8847
269 VOH 0.8847
270 BDP 0.8846
271 GLG 0.8842
272 97T 0.8841
273 3OC 0.8841
274 DEW 0.8840
275 3R6 0.8839
276 S76 0.8839
277 6NT 0.8838
278 HCA 0.8838
279 V6F 0.8838
280 GLC 0.8837
281 F0J 0.8835
282 OTW 0.8832
283 5JQ 0.8832
284 3NY 0.8831
285 LSA 0.8831
286 290 0.8831
287 LEL 0.8831
288 6NI 0.8831
289 5HY 0.8831
290 5M0 0.8830
291 KBB 0.8830
292 A2F 0.8829
293 B2J 0.8828
294 RM1 0.8827
295 GZ8 0.8826
296 6CS 0.8826
297 BTY 0.8826
298 UFV 0.8826
299 2O6 0.8825
300 K2P 0.8822
301 IGA 0.8822
302 ABI 0.8822
303 75K 0.8821
304 XHP 0.8820
305 4CS 0.8820
306 ALA PRO 0.8815
307 SKM 0.8815
308 CFA 0.8815
309 9UG 0.8813
310 XX3 0.8813
311 XQG 0.8813
312 15L 0.8813
313 BZ3 0.8813
314 9FE 0.8812
315 495 0.8811
316 4M4 0.8808
317 EYK 0.8807
318 F95 0.8806
319 NQM 0.8806
320 SF6 0.8806
321 0HN 0.8805
322 QX4 0.8805
323 DX4 0.8803
324 7HQ 0.8803
325 5FN 0.8802
326 KT7 0.8802
327 B55 0.8802
328 5MK 0.8802
329 MQB 0.8799
330 NAG 0.8799
331 0HO 0.8799
332 H5B 0.8798
333 4XV 0.8795
334 3IT 0.8794
335 JXZ 0.8794
336 M4E 0.8794
337 B62 0.8793
338 GLY LEU 0.8793
339 XAZ 0.8792
340 WCE 0.8792
341 5XC 0.8792
342 EVA 0.8791
343 GTR 0.8789
344 ZZ3 0.8789
345 8IG 0.8787
346 QBK 0.8786
347 2HU 0.8786
348 3A9 0.8785
349 JAW 0.8782
350 2C2 0.8781
351 BOA 0.8780
352 QAS 0.8780
353 Q71 0.8779
354 5VJ 0.8779
355 QAT 0.8777
356 7MX 0.8776
357 K3Q 0.8775
358 7UC 0.8775
359 4XS 0.8773
360 TT4 0.8770
361 HQJ 0.8767
362 ALA LEU 0.8767
363 PFL 0.8767
364 VM1 0.8766
365 GOX 0.8765
366 FA3 0.8764
367 J9Q 0.8763
368 3BZ 0.8763
369 CFP 0.8762
370 8HC 0.8762
371 JB8 0.8760
372 1P3 0.8760
373 PQZ 0.8758
374 67Y 0.8758
375 QSB 0.8757
376 OHP 0.8757
377 EXR 0.8755
378 15N 0.8752
379 XQB 0.8751
380 BRT 0.8751
381 2SX 0.8750
382 GCB 0.8748
383 8WQ 0.8748
384 44W 0.8747
385 KFH 0.8744
386 M5H 0.8742
387 FLV 0.8739
388 GC2 0.8739
389 MS9 0.8738
390 M6Z 0.8737
391 2AK 0.8737
392 64C 0.8737
393 GLA 0.8734
394 CHB 0.8734
395 AZ9 0.8734
396 MT0 0.8734
397 LZM 0.8732
398 1QP 0.8731
399 5F5 0.8731
400 BCU 0.8731
401 NTZ 0.8731
402 5WX 0.8731
403 SX1 0.8730
404 X0W 0.8730
405 QQQ 0.8730
406 P9P 0.8729
407 DQA 0.8728
408 TIU 0.8727
409 LGC 0.8726
410 BMA 0.8724
411 NPA 0.8723
412 IHB 0.8723
413 42A 0.8722
414 YQA 0.8721
415 BHA 0.8721
416 FA0 0.8721
417 TTY 0.8720
418 QM1 0.8719
419 0JD 0.8715
420 YSO 0.8712
421 9R5 0.8712
422 3AB 0.8712
423 1U1 0.8712
424 DOB 0.8711
425 MMA 0.8709
426 GT0 0.8709
427 SXS 0.8709
428 5NU 0.8708
429 AY4 0.8708
430 0CU 0.8706
431 HH5 0.8705
432 8XL 0.8705
433 5JL 0.8705
434 NLQ 0.8704
435 93K 0.8704
436 BCP 0.8703
437 DBH 0.8702
438 GYP 0.8702
439 40F 0.8701
440 5XB 0.8700
441 5HN 0.8700
442 5CU 0.8698
443 8VE 0.8698
444 KLW 0.8698
445 DHB 0.8696
446 0FO 0.8695
447 G3F 0.8694
448 XXP 0.8694
449 FYU 0.8694
450 NTM 0.8691
451 MVN 0.8690
452 E35 0.8690
453 57O 0.8690
454 9TW 0.8689
455 3F0 0.8688
456 8GC 0.8687
457 MYJ 0.8685
458 28N 0.8685
459 JDN 0.8684
460 FA6 0.8683
461 7MU 0.8682
462 NBG 0.8679
463 INO 0.8678
464 2F6 0.8677
465 DTR 0.8676
466 1Z8 0.8673
467 PXL 0.8671
468 MT8 0.8668
469 KBG 0.8668
470 4M0 0.8665
471 3HA 0.8663
472 GAL 0.8663
473 AHN 0.8662
474 PHT 0.8660
475 2HO 0.8658
476 4NC 0.8658
477 45L 0.8657
478 1N4 0.8656
479 4Z4 0.8654
480 N8Y 0.8653
481 52C 0.8651
482 SJ5 0.8651
483 BPU 0.8650
484 692 0.8649
485 51R 0.8647
486 069 0.8642
487 12M 0.8641
488 G1P 0.8640
489 PRF 0.8640
490 GCS 0.8640
491 CBF 0.8638
492 L5V 0.8636
493 ALN 0.8635
494 5RO 0.8633
495 CTS 0.8633
496 IBM 0.8628
497 0FK 0.8625
498 N2Z 0.8625
499 IOP 0.8625
500 HMU 0.8623
501 9BF 0.8623
502 1XN 0.8623
503 MAQ 0.8620
504 EOL 0.8620
505 N2I 0.8619
506 KDG 0.8616
507 F69 0.8616
508 UFO 0.8614
509 IPZ 0.8614
510 ODO 0.8613
511 ZB1 0.8612
512 SHA 0.8610
513 LT3 0.8610
514 5OF 0.8609
515 9FL 0.8607
516 LT2 0.8604
517 FIX 0.8601
518 EPR 0.8600
519 DIG 0.8600
520 B60 0.8600
521 B5D 0.8598
522 YIO 0.8594
523 JF1 0.8593
524 Q88 0.8591
525 7CT 0.8591
526 SHG 0.8588
527 FP1 0.8587
528 PJW 0.8587
529 7A3 0.8587
530 3M0 0.8586
531 9PY 0.8586
532 TRP 0.8585
533 SBI 0.8584
534 R8Y 0.8583
535 I3C 0.8578
536 QUS 0.8578
537 H05 0.8578
538 AZM 0.8577
539 GIV 0.8577
540 NOJ 0.8576
541 XCZ 0.8575
542 JF2 0.8575
543 R1P 0.8574
544 5PX 0.8573
545 49N 0.8571
546 149 0.8570
547 GSY 0.8569
548 2FG 0.8564
549 2J9 0.8562
550 MWP 0.8553
551 GCV 0.8551
552 1LQ 0.8551
553 61O 0.8550
554 3BU 0.8548
555 IPB 0.8547
556 BRV 0.8543
557 8S0 0.8540
558 AX3 0.8537
559 4OG 0.8531
560 261 0.8530
561 R20 0.8527
562 Q7A 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2EG7; Ligand: OTD; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 2eg7.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4C6F NCD 39.1931
2 4C6F DOR 39.1931
Pocket No.: 2; Query (leader) PDB : 2EG7; Ligand: OTD; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 2eg7.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4C6F DOR 39.1931
2 4C6F NCD 39.1931
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