Receptor
PDB id Resolution Class Description Source Keywords
3NNT 1.6 Å EC: 4.2.1.10 CRYSTAL STRUCTURE OF K170M MUTANT OF TYPE I 3-DEHYDROQUINATE DEHYDRATASE (AROD) FROM SALMONELLA TYPHIMURIUM LT2 IN NON-CC OMPLEX WITH DEHYDROQUINATE. SALMONELLA ENTERICA SUBSP. ENTERICA SETYPHIMURIUM STRUCTURAL GENOMICS CENTER FOR STRUCTURAL GENOMICS OF INFECDISEASES CSGID LYASE
Ref.: INSIGHTS INTO THE MECHANISM OF TYPE I DEHYDROQUINAT DEHYDRATASES FROM STRUCTURES OF REACTION INTERMEDIA J.BIOL.CHEM. V. 286 3531 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DQA A:253;
B:253;
Valid;
Valid;
none;
none;
submit data
190.151 C7 H10 O6 C1[C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3NNT 1.6 Å EC: 4.2.1.10 CRYSTAL STRUCTURE OF K170M MUTANT OF TYPE I 3-DEHYDROQUINATE DEHYDRATASE (AROD) FROM SALMONELLA TYPHIMURIUM LT2 IN NON-CC OMPLEX WITH DEHYDROQUINATE. SALMONELLA ENTERICA SUBSP. ENTERICA SETYPHIMURIUM STRUCTURAL GENOMICS CENTER FOR STRUCTURAL GENOMICS OF INFECDISEASES CSGID LYASE
Ref.: INSIGHTS INTO THE MECHANISM OF TYPE I DEHYDROQUINAT DEHYDRATASES FROM STRUCTURES OF REACTION INTERMEDIA J.BIOL.CHEM. V. 286 3531 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4IUO - QIC C7 H12 O6 C1[C@H](C(....
2 3NNT - DQA C7 H10 O6 C1[C@H]([C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1L9W - DHS C7 H10 N O4 C1[C@H]([C....
2 4CNO - 9PY C8 H12 O6 C[C@H]1C(=....
3 4IUO - QIC C7 H12 O6 C1[C@H](C(....
4 3NNT - DQA C7 H10 O6 C1[C@H]([C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1L9W - DHS C7 H10 N O4 C1[C@H]([C....
2 4CNO - 9PY C8 H12 O6 C[C@H]1C(=....
3 4IUO - QIC C7 H12 O6 C1[C@H](C(....
4 3NNT - DQA C7 H10 O6 C1[C@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DQA; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 DQA 1 1
2 FA6 0.547619 0.642857
3 QIC 0.410256 0.964286
Similar Ligands (3D)
Ligand no: 1; Ligand: DQA; Similar ligands found: 738
No: Ligand Similarity coefficient
1 FA3 1.0000
2 9PY 0.9711
3 FA1 0.9624
4 DHK 0.9546
5 UFV 0.9433
6 GCB 0.9418
7 4XV 0.9396
8 4XS 0.9380
9 BDP 0.9355
10 DOR 0.9354
11 GDE 0.9354
12 GCU 0.9349
13 EVA 0.9344
14 GTR 0.9343
15 149 0.9334
16 CBF 0.9331
17 15L 0.9312
18 D1X 0.9300
19 ORO 0.9296
20 SKM 0.9281
21 34D 0.9278
22 GIV 0.9273
23 2H5 0.9272
24 GAL 0.9268
25 2FG 0.9268
26 DHB 0.9257
27 ASC 0.9253
28 1GN 0.9250
29 QSH 0.9241
30 YIO 0.9237
31 BGC 0.9220
32 EMZ 0.9214
33 IFP 0.9201
34 X0V 0.9194
35 Q88 0.9194
36 A13 0.9187
37 LGC 0.9180
38 VNL 0.9173
39 DHS 0.9169
40 OXC 0.9169
41 GLC 0.9168
42 SOE 0.9165
43 GCS 0.9161
44 9KH 0.9154
45 ADA 0.9153
46 ZXD 0.9153
47 XH2 0.9150
48 JTH 0.9145
49 GLA 0.9144
50 57O 0.9140
51 FGZ 0.9138
52 92K 0.9135
53 XX2 0.9128
54 MYJ 0.9125
55 KBG 0.9119
56 AFR 0.9117
57 LNR 0.9116
58 SYA 0.9115
59 LDP 0.9111
60 4NC 0.9110
61 60Q 0.9108
62 4AA 0.9107
63 HJP 0.9103
64 EKZ 0.9102
65 GXL 0.9099
66 OMD 0.9093
67 P9P 0.9088
68 IJZ 0.9085
69 HQD 0.9084
70 FOT 0.9084
71 PRZ 0.9082
72 4SX 0.9077
73 ASO 0.9077
74 52C 0.9074
75 INO 0.9073
76 G4D 0.9070
77 F69 0.9068
78 CN0 0.9065
79 G3F 0.9064
80 L99 0.9062
81 SHA 0.9059
82 0P6 0.9055
83 1XA 0.9054
84 4FH 0.9054
85 GLT 0.9053
86 AS3 0.9053
87 FBU 0.9051
88 23J 0.9050
89 3IT 0.9047
90 FLC 0.9046
91 K5W 0.9046
92 49O 0.9043
93 9TW 0.9042
94 NCD 0.9040
95 CHB 0.9040
96 OHP 0.9040
97 CTS 0.9039
98 A9P 0.9037
99 DGJ 0.9036
100 3FH 0.9033
101 8S0 0.9032
102 Q6T 0.9031
103 51R 0.9031
104 URC 0.9028
105 T9G 0.9027
106 93K 0.9026
107 7WR 0.9026
108 Z5P 0.9024
109 97T 0.9023
110 ALL 0.9023
111 4ME 0.9022
112 KDF 0.9020
113 X6X 0.9018
114 EV0 0.9015
115 4CS 0.9014
116 3OC 0.9014
117 E7Z 0.9013
118 GAF 0.9013
119 QSB 0.9012
120 2HO 0.9008
121 42J 0.9001
122 2AL 0.9001
123 J9Q 0.9000
124 42C 0.8999
125 SHG 0.8995
126 BNT 0.8995
127 EXD 0.8995
128 ONR 0.8993
129 V55 0.8991
130 0F9 0.8988
131 DC5 0.8986
132 ES0 0.8984
133 XQI 0.8983
134 IHB 0.8983
135 MJ2 0.8982
136 2CZ 0.8979
137 FH2 0.8978
138 C2U 0.8976
139 SVD 0.8976
140 5QX 0.8975
141 FRU 0.8973
142 AKH 0.8973
143 RAT 0.8971
144 3F0 0.8969
145 SRT 0.8968
146 MBG 0.8967
147 GTQ 0.8967
148 3C4 0.8967
149 CWM 0.8967
150 AIN 0.8966
151 069 0.8966
152 5ZZ 0.8964
153 GTL 0.8964
154 FHN 0.8963
155 FE DB1 0.8962
156 IF7 0.8961
157 SYG 0.8960
158 FDK 0.8960
159 LRH 0.8959
160 SWA 0.8959
161 H7Y 0.8956
162 2A7 0.8956
163 KGK 0.8955
164 1LQ 0.8954
165 61O 0.8953
166 2PG 0.8952
167 KOJ 0.8952
168 6FZ 0.8951
169 DBH 0.8951
170 S76 0.8951
171 DAL DAL 0.8951
172 RHU 0.8950
173 NCT 0.8947
174 SAF 0.8947
175 6XI 0.8947
176 K2P 0.8947
177 KFH 0.8946
178 ICO 0.8942
179 4Z4 0.8942
180 DHY 0.8942
181 L7T 0.8941
182 EOL 0.8940
183 8WT 0.8938
184 8TX 0.8937
185 JKZ 0.8937
186 4XR 0.8937
187 3HA 0.8937
188 NGO 0.8936
189 1WC 0.8935
190 MAN 0.8934
191 3C7 0.8934
192 GZL 0.8933
193 NBG 0.8931
194 3MG 0.8931
195 N2Z 0.8929
196 T6C 0.8928
197 GYE 0.8928
198 3M0 0.8927
199 9MG 0.8927
200 7MH 0.8926
201 3Z8 0.8925
202 J9T 0.8924
203 5WY 0.8923
204 1F1 0.8921
205 TAR 0.8921
206 PFB 0.8918
207 HA7 0.8917
208 FB1 0.8916
209 3HB 0.8916
210 LYL 0.8914
211 AEH 0.8913
212 AUD 0.8912
213 EGR 0.8911
214 CIT 0.8910
215 L5V 0.8907
216 SJ5 0.8907
217 UAN 0.8907
218 XAN 0.8907
219 CIP 0.8906
220 F31 0.8905
221 KTA 0.8903
222 5RG 0.8903
223 GCO 0.8902
224 AW5 0.8900
225 NPO 0.8900
226 DEE 0.8900
227 H6B 0.8899
228 5WU 0.8899
229 IUP 0.8899
230 7D2 0.8898
231 SOR 0.8897
232 NMJ 0.8896
233 B2J 0.8895
234 54G 0.8895
235 X09 0.8894
236 TTL 0.8893
237 9DG 0.8893
238 BDF 0.8893
239 5M0 0.8893
240 BMA 0.8891
241 ISD 0.8890
242 FCR 0.8890
243 APG 0.8889
244 8VN 0.8887
245 PA1 0.8887
246 M2K 0.8886
247 3R9 0.8885
248 FEH 0.8885
249 2TQ 0.8884
250 5NI 0.8884
251 15N 0.8884
252 NOJ 0.8884
253 8WO 0.8881
254 IPZ 0.8881
255 F9P 0.8881
256 3NT 0.8879
257 GZQ 0.8879
258 XIY 0.8879
259 9TZ 0.8879
260 VXX 0.8879
261 4P0 0.8878
262 SMN 0.8877
263 R8V 0.8877
264 JF6 0.8876
265 XCZ 0.8876
266 QUS 0.8875
267 6W6 0.8873
268 7N0 0.8871
269 F0J 0.8871
270 HX3 0.8871
271 HDH 0.8870
272 2FT 0.8870
273 6CS 0.8869
274 261 0.8868
275 REL 0.8867
276 TLA 0.8866
277 ICT 0.8866
278 4HC 0.8865
279 FP1 0.8864
280 V6F 0.8861
281 XXG 0.8859
282 HXX 0.8858
283 DNC 0.8858
284 I3A 0.8857
285 5MK 0.8857
286 NNO 0.8857
287 SF9 0.8856
288 A9O 0.8855
289 G5V 0.8855
290 2ZQ 0.8855
291 0LH 0.8854
292 2C2 0.8854
293 PZI 0.8853
294 P84 0.8853
295 BPY 0.8853
296 CFF 0.8853
297 2AS 0.8852
298 JND 0.8852
299 GUN 0.8851
300 GLU 0.8851
301 A7W 0.8848
302 PHB 0.8847
303 2CL 0.8847
304 8GK 0.8847
305 4HM 0.8847
306 6OT 0.8847
307 FHB 0.8846
308 MFU 0.8846
309 5NS 0.8846
310 3A9 0.8844
311 TAG 0.8844
312 45L 0.8843
313 NTM 0.8841
314 LKA 0.8840
315 6PC 0.8840
316 0HO 0.8840
317 B2Y 0.8840
318 TSR 0.8840
319 QY9 0.8839
320 IPM 0.8839
321 DBJ 0.8838
322 ICB 0.8837
323 791 0.8836
324 BCK 0.8836
325 TTY 0.8834
326 3RI 0.8834
327 IP0 0.8833
328 SDD 0.8832
329 ISZ 0.8831
330 KYA 0.8831
331 5OB 0.8830
332 5RN 0.8829
333 GRO 0.8827
334 GAB 0.8826
335 4A3 0.8826
336 2LY 0.8826
337 SYM 0.8826
338 091 0.8825
339 B57 0.8825
340 FUC 0.8824
341 LSA 0.8824
342 GBN 0.8823
343 FUL 0.8822
344 2ZM 0.8822
345 DIU 0.8821
346 MR1 0.8820
347 BZ3 0.8818
348 1P3 0.8818
349 AMG 0.8818
350 HHH 0.8818
351 IAC 0.8818
352 B53 0.8817
353 4VY 0.8816
354 SR1 0.8816
355 OA3 0.8816
356 GVG 0.8814
357 N3W 0.8813
358 ES6 0.8813
359 7VS 0.8811
360 O2A 0.8811
361 GLF 0.8811
362 TSU 0.8810
363 IV2 0.8809
364 RMN 0.8809
365 L13 0.8808
366 1M2 0.8807
367 HNQ 0.8807
368 AC6 0.8807
369 0HN 0.8805
370 329 0.8805
371 FBV 0.8805
372 FA0 0.8805
373 DOB 0.8805
374 BE2 0.8804
375 KDG 0.8804
376 HQ9 0.8803
377 4M4 0.8803
378 K6H 0.8803
379 EUG 0.8802
380 BHA 0.8802
381 ODO 0.8801
382 AKG 0.8801
383 2A9 0.8800
384 173 0.8799
385 8NX 0.8799
386 TBP 0.8799
387 92P 0.8798
388 5RO 0.8798
389 AX3 0.8796
390 293 0.8796
391 IFL 0.8796
392 BHO 0.8796
393 VOH 0.8795
394 INE 0.8792
395 R9S 0.8792
396 XSP 0.8791
397 NVU 0.8791
398 ENL 0.8790
399 SYR 0.8790
400 TYL 0.8790
401 3HM 0.8788
402 G2F 0.8788
403 GLS 0.8788
404 B0D 0.8787
405 4M0 0.8785
406 61M 0.8783
407 2D0 0.8783
408 DIN 0.8783
409 EDR 0.8782
410 7ZE 0.8781
411 GLN 0.8781
412 GF4 0.8781
413 2EC 0.8781
414 NOY 0.8781
415 3BU 0.8780
416 3AB 0.8780
417 36E 0.8779
418 9RW 0.8779
419 ZZ3 0.8779
420 H62 0.8779
421 GOG 0.8779
422 LAO 0.8778
423 MS9 0.8777
424 SAL 0.8776
425 5CU 0.8776
426 BPS 0.8776
427 QPR 0.8776
428 3HP 0.8776
429 K3Q 0.8776
430 PAC 0.8775
431 6NT 0.8774
432 449 0.8774
433 BNL 0.8772
434 MQB 0.8771
435 MSR 0.8770
436 HQJ 0.8770
437 ALE 0.8770
438 C2Y 0.8770
439 APZ 0.8769
440 53C 0.8769
441 8OZ 0.8768
442 FX1 0.8768
443 3U4 0.8767
444 FBT 0.8767
445 948 0.8765
446 MIF 0.8764
447 JLZ 0.8764
448 LFR 0.8764
449 BCU 0.8763
450 1LN 0.8763
451 2LP 0.8762
452 3NY 0.8762
453 MXN 0.8761
454 CXF 0.8760
455 NLA 0.8759
456 2O6 0.8759
457 SXS 0.8759
458 GJZ 0.8758
459 5NU 0.8757
460 NIZ 0.8757
461 49N 0.8757
462 CFA 0.8756
463 SAN 0.8755
464 M4T 0.8755
465 GV9 0.8755
466 DBX 0.8753
467 XLS 0.8753
468 WOO 0.8752
469 1Y6 0.8751
470 GOX 0.8751
471 GCW 0.8751
472 IOS 0.8750
473 TSS 0.8750
474 DFB 0.8750
475 8ZE 0.8748
476 1FF 0.8747
477 FBW 0.8746
478 263 0.8746
479 2FY 0.8746
480 24W 0.8746
481 SF6 0.8745
482 XAZ 0.8744
483 B62 0.8744
484 NAG 0.8743
485 NDH 0.8742
486 717 0.8741
487 LCN 0.8740
488 8VE 0.8740
489 HDL 0.8739
490 4PW 0.8739
491 MTL 0.8737
492 LZ2 0.8736
493 4SV 0.8735
494 JIF 0.8734
495 ZZ2 0.8733
496 3SK 0.8732
497 KBB 0.8732
498 12T 0.8731
499 6DP 0.8731
500 IPB 0.8728
501 FUF 0.8728
502 OTD 0.8728
503 LT8 0.8727
504 RNS 0.8726
505 ZWZ 0.8726
506 PXL 0.8726
507 URS 0.8724
508 RIB 0.8724
509 HBA 0.8723
510 OTR 0.8722
511 MRW 0.8721
512 75K 0.8721
513 5DI 0.8720
514 MFB 0.8718
515 ABI 0.8718
516 0W1 0.8717
517 AEG 0.8717
518 GL4 0.8717
519 4TE 0.8716
520 5JQ 0.8715
521 3S4 0.8715
522 4HP 0.8712
523 4RW 0.8711
524 8U3 0.8710
525 67N 0.8709
526 OBP 0.8708
527 LT2 0.8708
528 256 0.8707
529 6VD 0.8706
530 FDB 0.8706
531 AHR 0.8704
532 SS2 0.8704
533 HH5 0.8703
534 E35 0.8701
535 RM4 0.8701
536 KTW 0.8698
537 SQ7 0.8698
538 EYK 0.8698
539 AMH 0.8698
540 0A9 0.8698
541 II6 0.8697
542 2GS 0.8697
543 TEP 0.8696
544 3CU 0.8694
545 AZ9 0.8694
546 I4B 0.8694
547 CFI 0.8693
548 YRL 0.8693
549 4FA 0.8693
550 MHK 0.8692
551 FUD 0.8690
552 TT4 0.8690
553 JKE 0.8689
554 G6D 0.8689
555 XM0 0.8689
556 8XQ 0.8689
557 B55 0.8687
558 GLO 0.8686
559 3AL 0.8685
560 7ME 0.8685
561 3XX 0.8685
562 RSO 0.8683
563 DGL 0.8682
564 PBZ 0.8681
565 AOT 0.8680
566 NFQ 0.8680
567 5XC 0.8680
568 XQK 0.8679
569 MCO 0.8678
570 HIS 0.8678
571 HY1 0.8677
572 8W9 0.8677
573 5WX 0.8676
574 BSX 0.8675
575 RBL 0.8674
576 RBJ 0.8674
577 TWO 0.8674
578 JR2 0.8672
579 KT7 0.8672
580 C1M 0.8671
581 1AL 0.8671
582 6NI 0.8668
583 FCB 0.8668
584 HBD 0.8668
585 SRO 0.8668
586 CPZ 0.8668
587 AX7 0.8668
588 270 0.8668
589 1P8 0.8668
590 AAS 0.8667
591 JZ4 0.8666
592 BTY 0.8665
593 MNM 0.8664
594 KJH 0.8664
595 A2F 0.8664
596 4JT 0.8663
597 4PN 0.8663
598 KIB 0.8662
599 KIA 0.8662
600 PEA 0.8660
601 7HQ 0.8660
602 3SL 0.8659
603 DIE 0.8659
604 NDG 0.8659
605 7VJ 0.8658
606 SOL 0.8658
607 AOS 0.8658
608 7W1 0.8658
609 12Q 0.8658
610 0FN 0.8657
611 6M4 0.8657
612 IGA 0.8657
613 PRY 0.8657
614 TRC 0.8656
615 BNS 0.8653
616 KG1 0.8653
617 UNC 0.8653
618 HQT 0.8653
619 209 0.8652
620 MAJ 0.8651
621 1N4 0.8651
622 FK8 0.8650
623 RM1 0.8650
624 NTZ 0.8649
625 G8M 0.8649
626 0N7 0.8647
627 AZA 0.8646
628 141 0.8645
629 I1E 0.8645
630 505 0.8645
631 TRA 0.8644
632 CWS 0.8644
633 YCP 0.8643
634 BEZ 0.8640
635 UFO 0.8640
636 2BG 0.8640
637 IBM 0.8639
638 GRE 0.8639
639 271 0.8639
640 PMF 0.8638
641 FBS 0.8638
642 HHT 0.8638
643 9RH 0.8638
644 41K 0.8638
645 6F0 0.8637
646 2MI 0.8637
647 BAM 0.8637
648 6AP 0.8636
649 KUF 0.8635
650 PBC 0.8635
651 IFM 0.8633
652 TLM 0.8630
653 HNK 0.8630
654 DMJ 0.8630
655 SNE 0.8628
656 KJY 0.8628
657 BEN 0.8626
658 BEA 0.8626
659 M1A 0.8626
660 2IT 0.8625
661 R9Y 0.8625
662 7NI 0.8623
663 6M1 0.8619
664 SKA 0.8617
665 AMS 0.8617
666 PZA 0.8617
667 SQ4 0.8616
668 TZE 0.8616
669 JFD 0.8615
670 5JL 0.8614
671 N5J 0.8612
672 GYP 0.8612
673 ES2 0.8612
674 44V 0.8611
675 WCE 0.8606
676 1XM 0.8606
677 LZM 0.8606
678 S0G 0.8605
679 GCV 0.8602
680 ET2 0.8601
681 ATH 0.8600
682 5SG 0.8599
683 4J8 0.8598
684 GXY 0.8597
685 7A2 0.8596
686 ABV 0.8596
687 5IQ 0.8596
688 KDO 0.8596
689 7Q1 0.8594
690 HPS 0.8593
691 0QW 0.8593
692 9ZE 0.8592
693 HKD 0.8592
694 95Z 0.8592
695 M5E 0.8589
696 8IG 0.8589
697 PEL 0.8589
698 1SQ 0.8588
699 DAS 0.8587
700 5OF 0.8586
701 ZZZ 0.8586
702 DNF 0.8586
703 9BF 0.8586
704 LIP 0.8578
705 QMP 0.8578
706 JBH 0.8576
707 JPZ 0.8576
708 O72 0.8575
709 OXZ 0.8573
710 M3Q 0.8573
711 ES1 0.8570
712 AHB 0.8569
713 SS1 0.8568
714 4YS 0.8565
715 GL7 0.8564
716 H33 0.8563
717 1NP 0.8563
718 1LM 0.8562
719 PPY 0.8562
720 AVI 0.8560
721 G1P 0.8560
722 24B 0.8556
723 5Q0 0.8556
724 MT0 0.8554
725 GL2 0.8553
726 CGF 0.8551
727 ARW 0.8546
728 APS 0.8542
729 IPD 0.8537
730 DIG 0.8532
731 SNU 0.8531
732 VNJ 0.8528
733 MT5 0.8527
734 RIP 0.8526
735 I1N 0.8523
736 QAT 0.8516
737 3PG 0.8506
738 NPA 0.8503
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3NNT; Ligand: DQA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3nnt.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3NNT; Ligand: DQA; 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: 3nnt.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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