Receptor
PDB id Resolution Class Description Source Keywords
2WJ6 2 Å EC: 1.13.11.48 CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) FROM ARTHROBACTER N ITROGUAJACOLICUS RU61A COMPLEXED WITH ITS NATURAL PR ODUCT N-ACETYLANTHRANILATE ARTHROBACTER NITROGUAJACOLICUS OXIDOREDUCTASE ALPHA/BETA HYDROLASE
Ref.: STRUCTURAL BASIS FOR COFACTOR-INDEPENDENT DIOXYGENATION OF N-HETEROAROMATIC COMPOUNDS AT THE {ALPHA}/{BETA}-HYDROLASE FOLD. PROC.NATL.ACAD.SCI.USA V. 107 657 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1276;
A:1277;
A:1278;
A:1279;
A:1280;
A:1281;
B:1276;
B:1277;
B:1278;
B:1279;
B:1280;
C:1275;
C:1276;
C:1277;
C:1278;
D:1275;
D:1276;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
K A:1282;
A:1283;
B:1281;
C:1279;
D:1277;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
39.098 K [K+]
SRT A:1285;
A:1286;
B:1283;
C:1281;
D:1279;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
150.087 C4 H6 O6 [C@H]...
ZZ8 A:1284;
B:1282;
C:1280;
D:1278;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
179.173 C9 H9 N O3 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CFS 1.94 Å EC: 1.13.11.48 CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) CATALYTICALLY INACTIVE H 251A VARIANT COMPLEXED WITH ITS NATURAL SUBSTRATE 1-H-3- HY DROXY-4-OXOQUINALDINE ARTHROBACTER NITROGUAJACOLICUS ALPHA-BETA HYDROLASE COMPLEX OXIDOREDUCTASE DIOXYGENASE CDEVOID
Ref.: ORIGIN OF THE PROTON-TRANSFER STEP IN THE COFACTOR-3-HYDROXY-4-OXOQUINALDINE 2,4- DIOXYGENASE: EFFECT BASICITY OF AN ACTIVE SITE HIS RESIDUE. J.BIOL.CHEM. V. 289 8620 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4CFS - HQD C10 H9 N O2 CC1=C(C(=O....
2 2WJ6 - ZZ8 C9 H9 N O3 CC(=O)Nc1c....
3 2WJ4 - HQD C10 H9 N O2 CC1=C(C(=O....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4CFS - HQD C10 H9 N O2 CC1=C(C(=O....
2 2WJ6 - ZZ8 C9 H9 N O3 CC(=O)Nc1c....
3 2WJ4 - HQD C10 H9 N O2 CC1=C(C(=O....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 4CFS - HQD C10 H9 N O2 CC1=C(C(=O....
2 2WJ6 - ZZ8 C9 H9 N O3 CC(=O)Nc1c....
3 2WJ4 - HQD C10 H9 N O2 CC1=C(C(=O....
4 6RB3 - JWW C16 H21 N O2 CCCCCCCc1c....
5 6RA3 - JWH C15 H21 N O3 CCCCCCCC(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ZZ8; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 ZZ8 1 1
2 1XF 0.553191 0.642857
3 17C 0.538462 0.75
4 JWH 0.5 0.651163
5 M7O 0.480769 0.634146
6 6X1 0.471698 0.634146
7 EHO 0.446809 0.733333
8 644 0.446809 0.705882
9 CJZ 0.442308 0.605263
10 55C 0.428571 0.8
11 VGN 0.425926 0.903226
12 ID8 0.423077 0.741935
13 D27 0.419355 0.7
14 683 0.415094 0.78125
15 TLF 0.407407 0.676471
Similar Ligands (3D)
Ligand no: 1; Ligand: ZZ8; Similar ligands found: 649
No: Ligand Similarity coefficient
1 F12 0.9859
2 AIN 0.9707
3 GV9 0.9669
4 PHT 0.9666
5 8XQ 0.9624
6 HNQ 0.9624
7 NTM 0.9582
8 5WY 0.9580
9 KLW 0.9568
10 DNC 0.9527
11 QAS 0.9501
12 GZ8 0.9489
13 YQA 0.9480
14 M3S 0.9468
15 M1Q 0.9462
16 QPR 0.9446
17 K2P 0.9443
18 4HC 0.9443
19 TRC 0.9438
20 692 0.9424
21 M0Q 0.9413
22 9DG 0.9412
23 60Q 0.9407
24 4ME 0.9407
25 Q6T 0.9402
26 QM1 0.9400
27 QAT 0.9393
28 7WR 0.9391
29 BGC 0.9387
30 FOT 0.9387
31 7VS 0.9379
32 AKH 0.9374
33 URC 0.9364
34 GM7 0.9356
35 PX7 0.9355
36 HLD 0.9354
37 ORO 0.9352
38 GDE 0.9344
39 J9W 0.9341
40 HJP 0.9341
41 GUN 0.9330
42 42C 0.9329
43 XAN 0.9328
44 UAN 0.9327
45 Z5P 0.9314
46 3IT 0.9312
47 LSA 0.9311
48 7NI 0.9309
49 20J 0.9305
50 BDP 0.9302
51 QX4 0.9301
52 UNC 0.9301
53 6XI 0.9297
54 HQD 0.9293
55 9MG 0.9292
56 PDC 0.9291
57 M0W 0.9287
58 1X7 0.9286
59 8S0 0.9283
60 NID 0.9275
61 YSO 0.9268
62 PRZ 0.9266
63 D1X 0.9265
64 7ZE 0.9262
65 GJS 0.9261
66 OXC 0.9260
67 IJZ 0.9253
68 NTZ 0.9253
69 LT8 0.9248
70 AQO 0.9240
71 DNF 0.9238
72 G3F 0.9238
73 MO8 0.9236
74 NCD 0.9234
75 VNL 0.9231
76 PE0 0.9230
77 6VD 0.9229
78 DOR 0.9228
79 S3B 0.9225
80 GCS 0.9224
81 APZ 0.9223
82 XQK 0.9220
83 JKZ 0.9218
84 Q7A 0.9215
85 MEW 0.9210
86 M5K 0.9210
87 12B 0.9209
88 C2U 0.9208
89 AJ2 0.9200
90 AZ8 0.9200
91 8TX 0.9197
92 DBJ 0.9196
93 M1E 0.9190
94 Q71 0.9189
95 FE DB1 0.9184
96 I3A 0.9182
97 PXL 0.9179
98 5WX 0.9177
99 X8D 0.9172
100 3MG 0.9171
101 DHK 0.9171
102 M6N 0.9169
103 9KT 0.9166
104 KYA 0.9165
105 0GZ 0.9165
106 GLC 0.9162
107 C2Y 0.9159
108 VK3 0.9150
109 6ME 0.9146
110 Q24 0.9142
111 IBM 0.9141
112 INE 0.9140
113 TWO 0.9132
114 2ZQ 0.9130
115 LGC 0.9129
116 LI6 0.9126
117 SXS 0.9123
118 6BL 0.9122
119 ICO 0.9121
120 GT0 0.9119
121 2LY 0.9119
122 I6G 0.9116
123 5OB 0.9115
124 M1H 0.9113
125 HLZ 0.9112
126 DRL 0.9110
127 DQU 0.9108
128 8GK 0.9103
129 2MN 0.9100
130 GTR 0.9100
131 1LQ 0.9100
132 FBG 0.9098
133 GAL 0.9094
134 KIB 0.9093
135 GCU 0.9093
136 LDR 0.9092
137 J01 0.9091
138 OA3 0.9090
139 ICT 0.9090
140 0W8 0.9090
141 AW5 0.9090
142 SYA 0.9089
143 4MU 0.9086
144 RXA 0.9083
145 OTD 0.9083
146 NLA 0.9082
147 209 0.9081
148 AZA 0.9080
149 9AP 0.9080
150 CFF 0.9080
151 4KL 0.9073
152 12M 0.9072
153 SHG 0.9070
154 8CM 0.9066
155 0N7 0.9062
156 GOG 0.9061
157 GOX 0.9060
158 61O 0.9060
159 IGA 0.9060
160 S76 0.9060
161 2AL 0.9058
162 7HQ 0.9057
163 FLV 0.9052
164 BK9 0.9051
165 YH7 0.9050
166 141 0.9050
167 KT7 0.9043
168 3HA 0.9040
169 6AP 0.9040
170 CWS 0.9039
171 NOJ 0.9038
172 0P6 0.9038
173 6DP 0.9037
174 329 0.9037
175 GLY PRO 0.9036
176 H33 0.9036
177 DBH 0.9035
178 226 0.9034
179 XQG 0.9034
180 FYU 0.9034
181 NQ 0.9033
182 SRO 0.9031
183 KUF 0.9030
184 TEP 0.9030
185 B60 0.9030
186 CIT 0.9027
187 MS9 0.9023
188 B62 0.9022
189 BZ3 0.9019
190 1AL 0.9017
191 HHT 0.9015
192 5CU 0.9014
193 3MB 0.9014
194 44V 0.9013
195 GTZ 0.9011
196 XHP 0.9010
197 EJZ 0.9010
198 UEG 0.9010
199 1XM 0.9010
200 D07 0.9010
201 4TU 0.9010
202 5RN 0.9009
203 DPZ 0.9007
204 CKX 0.9007
205 CCB 0.9005
206 KJY 0.9003
207 SKM 0.9002
208 BE2 0.9000
209 DX4 0.9000
210 97T 0.8999
211 HA7 0.8997
212 HH5 0.8995
213 GTQ 0.8993
214 OMD 0.8992
215 A2F 0.8990
216 290 0.8990
217 BOA 0.8990
218 MAQ 0.8990
219 5NU 0.8990
220 DOB 0.8990
221 55D 0.8989
222 FP1 0.8988
223 2D0 0.8986
224 HQ9 0.8986
225 GCB 0.8983
226 B57 0.8983
227 30G 0.8982
228 ATH 0.8981
229 0FO 0.8980
230 MUA 0.8980
231 AZG 0.8980
232 67X 0.8977
233 SHA 0.8977
234 M5N 0.8976
235 S7B 0.8974
236 CTS 0.8973
237 4JT 0.8972
238 4XV 0.8971
239 FA0 0.8971
240 OTW 0.8971
241 3DO 0.8971
242 CFP 0.8970
243 AZ9 0.8968
244 V6F 0.8967
245 BPU 0.8967
246 2FG 0.8966
247 TRA 0.8965
248 SAL 0.8965
249 5VJ 0.8963
250 J9Q 0.8962
251 NFQ 0.8961
252 MHK 0.8961
253 75K 0.8960
254 ZWZ 0.8959
255 X09 0.8958
256 4V6 0.8958
257 495 0.8957
258 92P 0.8956
259 DIU 0.8956
260 HTP 0.8956
261 R9S 0.8955
262 3F0 0.8951
263 MVN 0.8950
264 6R8 0.8947
265 NVU 0.8947
266 IAC 0.8946
267 7B4 0.8946
268 5NS 0.8945
269 3TJ 0.8943
270 5RG 0.8942
271 NDH 0.8940
272 B55 0.8940
273 FDB 0.8940
274 K3Q 0.8939
275 A13 0.8939
276 7ME 0.8938
277 261 0.8937
278 5OF 0.8937
279 EVA 0.8936
280 BMA 0.8935
281 MT0 0.8935
282 ENL 0.8934
283 3HB 0.8933
284 TTY 0.8933
285 NSG 0.8932
286 GNL 0.8932
287 Q88 0.8932
288 PFB 0.8931
289 5JQ 0.8930
290 NDM 0.8927
291 BHA 0.8926
292 0GY 0.8926
293 H6B 0.8926
294 QQQ 0.8925
295 4TE 0.8923
296 PXM 0.8921
297 1SQ 0.8921
298 0F9 0.8920
299 XAZ 0.8920
300 149 0.8919
301 MBG 0.8919
302 G1O 0.8919
303 SOR 0.8916
304 PHH 0.8914
305 JKE 0.8910
306 JUG 0.8909
307 CTL 0.8907
308 KBG 0.8907
309 BTY 0.8907
310 3U4 0.8906
311 CLZ 0.8905
312 34D 0.8904
313 X05 0.8903
314 39U 0.8902
315 6CS 0.8902
316 GYE 0.8902
317 TSR 0.8901
318 ES0 0.8901
319 N8Y 0.8900
320 5M0 0.8900
321 QMS 0.8900
322 1XN 0.8900
323 HQY 0.8900
324 ES1 0.8900
325 FLC 0.8900
326 8IG 0.8900
327 EA1 0.8900
328 CWM 0.8898
329 2FQ 0.8898
330 B53 0.8898
331 GTL 0.8896
332 Q77 0.8895
333 KBB 0.8894
334 PYQ 0.8894
335 A7W 0.8893
336 2AK 0.8890
337 4M0 0.8890
338 LZ2 0.8889
339 2H5 0.8888
340 GIM 0.8887
341 6LW 0.8886
342 QBK 0.8886
343 RPQ 0.8886
344 3WA 0.8885
345 3Z8 0.8884
346 4CS 0.8882
347 PD2 0.8880
348 G2F 0.8878
349 F69 0.8878
350 HZQ 0.8874
351 ZB1 0.8874
352 4AA 0.8873
353 FB1 0.8872
354 ES6 0.8872
355 37T 0.8872
356 ALL 0.8872
357 BCP 0.8870
358 0CU 0.8870
359 SR4 0.8869
360 5QX 0.8868
361 ODO 0.8867
362 O2A 0.8866
363 ONR 0.8865
364 3M0 0.8865
365 5JL 0.8864
366 6GU 0.8863
367 OVV 0.8860
368 5XC 0.8860
369 5Q0 0.8860
370 1NP 0.8860
371 44W 0.8860
372 24W 0.8860
373 FBU 0.8860
374 MWP 0.8859
375 B5D 0.8858
376 IV2 0.8858
377 AEZ 0.8857
378 2SX 0.8856
379 5RO 0.8856
380 3NT 0.8855
381 1GN 0.8854
382 7VJ 0.8848
383 BEA 0.8846
384 DIN 0.8845
385 DNA 0.8844
386 AH8 0.8841
387 HHA 0.8840
388 5SG 0.8840
389 5IQ 0.8840
390 N5J 0.8840
391 15L 0.8839
392 9TZ 0.8839
393 KJU 0.8838
394 52C 0.8837
395 MIG 0.8837
396 5NE 0.8836
397 9R5 0.8835
398 54G 0.8834
399 2CL 0.8832
400 AM1 0.8830
401 4YS 0.8830
402 512 0.8828
403 GRE 0.8825
404 GIV 0.8824
405 CN0 0.8824
406 MVL 0.8823
407 23J 0.8821
408 WCE 0.8821
409 LZM 0.8820
410 DEE 0.8819
411 AHR 0.8818
412 KIF 0.8817
413 VNJ 0.8816
414 YIO 0.8816
415 NGO 0.8816
416 1WD 0.8815
417 PEY 0.8814
418 3C2 0.8813
419 X6X 0.8811
420 TOF 0.8811
421 BSX 0.8810
422 5MK 0.8810
423 3MA 0.8810
424 39A 0.8809
425 MAN 0.8809
426 06B 0.8808
427 II6 0.8807
428 2ZM 0.8806
429 8VE 0.8805
430 JBH 0.8805
431 3PF 0.8805
432 PH2 0.8805
433 0HO 0.8803
434 MRW 0.8803
435 1F1 0.8803
436 VOH 0.8801
437 1LM 0.8801
438 JPZ 0.8800
439 HPA 0.8800
440 MQB 0.8798
441 DHQ 0.8797
442 GAB 0.8795
443 091 0.8795
444 BZX 0.8795
445 PRF 0.8795
446 9KH 0.8795
447 680 0.8795
448 1U1 0.8792
449 GLA 0.8792
450 0JD 0.8792
451 R8V 0.8792
452 CKA 0.8792
453 6F0 0.8790
454 32X 0.8790
455 42A 0.8790
456 3C1 0.8787
457 ABI 0.8787
458 6NT 0.8787
459 NIG 0.8786
460 E7Z 0.8783
461 7A3 0.8783
462 TSS 0.8783
463 3NY 0.8781
464 5QY 0.8780
465 8H8 0.8779
466 RD4 0.8779
467 TTL 0.8778
468 GLT 0.8777
469 ASO 0.8777
470 GCW 0.8777
471 M2K 0.8776
472 IFL 0.8773
473 NQM 0.8773
474 COU 0.8770
475 OCH 0.8770
476 KIA 0.8768
477 2LP 0.8767
478 15N 0.8765
479 OW4 0.8764
480 3AB 0.8764
481 ZZT 0.8763
482 1WC 0.8763
483 PRY 0.8763
484 WOO 0.8762
485 F0J 0.8762
486 3FH 0.8761
487 49O 0.8761
488 M4E 0.8761
489 FHN 0.8760
490 4Z4 0.8760
491 12Q 0.8760
492 JBQ 0.8759
493 AMG 0.8756
494 23A 0.8756
495 7MK 0.8753
496 OVM 0.8753
497 3A9 0.8753
498 GZL 0.8753
499 EYK 0.8750
500 ADA 0.8749
501 2A7 0.8748
502 ADK 0.8747
503 FBV 0.8746
504 MMA 0.8746
505 82I 0.8746
506 O72 0.8745
507 8VN 0.8739
508 1LN 0.8739
509 JZ4 0.8738
510 6M4 0.8737
511 M3Q 0.8734
512 FA6 0.8734
513 0HN 0.8730
514 7WV 0.8730
515 SWA 0.8730
516 4XH 0.8730
517 5GU 0.8728
518 NMJ 0.8726
519 G5V 0.8723
520 ADE 0.8723
521 APS 0.8722
522 SX1 0.8720
523 ES5 0.8720
524 5HN 0.8718
525 SVD 0.8716
526 HQT 0.8715
527 NLQ 0.8714
528 ARP 0.8714
529 DX3 0.8710
530 PJW 0.8710
531 7HP 0.8710
532 03V 0.8710
533 HH8 0.8710
534 2AQ 0.8710
535 293 0.8709
536 AJV 0.8705
537 N2I 0.8702
538 APG 0.8701
539 DIE 0.8701
540 KDO 0.8700
541 6M1 0.8700
542 948 0.8699
543 HA5 0.8699
544 IOS 0.8698
545 2FY 0.8696
546 GIO 0.8693
547 PQ0 0.8692
548 FBT 0.8692
549 7B3 0.8690
550 TFU 0.8690
551 G6D 0.8689
552 NGT 0.8687
553 3BZ 0.8687
554 HMU 0.8685
555 O2Y 0.8684
556 W81 0.8684
557 8GC 0.8684
558 57O 0.8682
559 2EC 0.8680
560 2J9 0.8679
561 RM1 0.8678
562 24B 0.8674
563 FDR 0.8673
564 B09 0.8672
565 FPK 0.8672
566 5PX 0.8672
567 4FS 0.8670
568 DBX 0.8668
569 QWW 0.8660
570 H42 0.8660
571 ZZZ 0.8659
572 1P7 0.8658
573 2CG 0.8657
574 7W1 0.8656
575 FUL 0.8653
576 N8P 0.8652
577 IPB 0.8651
578 QIC 0.8651
579 ZVO 0.8650
580 7MX 0.8650
581 QX2 0.8650
582 ADZ 0.8650
583 SVN 0.8650
584 AME 0.8644
585 25W 0.8643
586 61M 0.8642
587 DEW 0.8641
588 FA3 0.8640
589 MR1 0.8639
590 FDK 0.8637
591 ROI 0.8635
592 GCV 0.8631
593 2KA 0.8630
594 HMH 0.8630
595 SIF 0.8630
596 EMZ 0.8629
597 3AL 0.8625
598 INS 0.8624
599 7FF 0.8624
600 8G0 0.8623
601 RAM 0.8622
602 BTE 0.8622
603 5NI 0.8619
604 1N4 0.8613
605 3BU 0.8611
606 5B1 0.8610
607 ISN 0.8610
608 6M9 0.8610
609 N2Z 0.8610
610 9RW 0.8610
611 NBG 0.8608
612 PEZ 0.8607
613 ZON 0.8606
614 KKN 0.8600
615 4VS 0.8600
616 MFB 0.8596
617 T6C 0.8593
618 MT5 0.8592
619 2HU 0.8590
620 AUD 0.8590
621 GXL 0.8589
622 7D2 0.8589
623 SQP 0.8587
624 NSP 0.8579
625 GAF 0.8578
626 4SV 0.8572
627 94W 0.8572
628 CWJ 0.8569
629 1P3 0.8569
630 HXX 0.8565
631 6MP 0.8564
632 3DM 0.8563
633 M1A 0.8560
634 ASC 0.8557
635 FUC 0.8550
636 MFU 0.8548
637 H62 0.8547
638 OW7 0.8546
639 10L 0.8543
640 LYL 0.8542
641 SMN 0.8540
642 7W4 0.8540
643 9HX 0.8540
644 BP1 0.8540
645 86J 0.8530
646 9DA 0.8530
647 F05 0.8528
648 NAG 0.8518
649 FSW 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CFS; Ligand: HQD; 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: 4cfs.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4CFS; Ligand: HQD; 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: 4cfs.bio4) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4CFS; Ligand: HQD; 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: 4cfs.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4CFS; Ligand: HQD; 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: 4cfs.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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