Receptor
PDB id Resolution Class Description Source Keywords
5WKS 1.5 Å EC: 6.-.-.- CRYSTAL STRUCTURE OF CHALCONE ISOMERASE ENGINEERED FROM ANCE INFERENCE COMPLEXED WITH NARINGENIN (ANCR1) UNIDENTIFIED CHALCONE ISOMERASE NARINGENIN FLAVANONE ISOMERASE
Ref.: EVOLUTION OF CHALCONE ISOMERASE FROM A NONCATALYTIC ANCESTOR. NAT. CHEM. BIOL. V. 14 548 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAR A:301;
Valid;
none;
submit data
272.253 C15 H12 O5 c1cc(...
FMT A:302;
B:302;
Invalid;
Invalid;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
MPD B:301;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WKR 1.4 Å EC: 6.-.-.- CRYSTAL STRUCTURE OF CHALCONE ISOMERASE ENGINEERED FROM ANCE INFERENCE COMPLEXED WITH NARINGENIN (ANCCC) UNIDENTIFIED CHALCONE ISOMERASE NARINGENIN FLAVANONE ISOMERASE
Ref.: EVOLUTION OF CHALCONE ISOMERASE FROM A NONCATALYTIC ANCESTOR. NAT. CHEM. BIOL. V. 14 548 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 5WKS - NAR C15 H12 O5 c1cc(ccc1[....
2 5WKR - NAR C15 H12 O5 c1cc(ccc1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 5WKS - NAR C15 H12 O5 c1cc(ccc1[....
2 5WKR - NAR C15 H12 O5 c1cc(ccc1[....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 5WKS - NAR C15 H12 O5 c1cc(ccc1[....
2 5WKR - NAR C15 H12 O5 c1cc(ccc1[....
3 1FM7 - DFV C15 H12 O4 c1cc(ccc1[....
4 1JEP - DFL C15 H12 O3 c1ccc2c(c1....
5 1EYQ - NAR C15 H12 O5 c1cc(ccc1[....
6 1FM8 - DDC C15 H12 O3 c1ccc(cc1)....
7 1JX1 - DFV C15 H12 O4 c1cc(ccc1[....
8 4DOL - PLM C16 H32 O2 CCCCCCCCCC....
9 5YX4 - HCC C15 H12 O4 c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAR; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 CWE 1 1
2 NAR 1 1
3 SAK 0.65 0.870968
4 6JP 0.609375 0.848485
5 DFV 0.516667 0.928571
6 DFL 0.460317 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: NAR; Similar ligands found: 777
No: Ligand Similarity coefficient
1 AGI 1.0000
2 O9Z 0.9977
3 O9T 0.9977
4 LU2 0.9866
5 7LU 0.9812
6 3JC 0.9776
7 KMP 0.9750
8 57D 0.9724
9 6B5 0.9702
10 QUE 0.9674
11 J8D 0.9662
12 DQH 0.9657
13 6BK 0.9646
14 3WL 0.9642
15 MRI 0.9635
16 O9Q 0.9635
17 NU3 0.9601
18 OSY 0.9583
19 E9L 0.9568
20 H2W 0.9558
21 DH2 0.9558
22 DDC 0.9557
23 CDJ 0.9550
24 M3W 0.9547
25 RGK 0.9546
26 W8L 0.9541
27 20D 0.9524
28 H32 0.9524
29 VT3 0.9522
30 3F4 0.9517
31 244 0.9510
32 SZ5 0.9504
33 1V1 0.9503
34 CC6 0.9501
35 J8G 0.9500
36 NKI 0.9495
37 AJ6 0.9489
38 27F 0.9482
39 A73 0.9478
40 FSE 0.9476
41 BUX 0.9468
42 5WW 0.9465
43 25F 0.9460
44 AX1 0.9451
45 KXN 0.9450
46 91F 0.9439
47 AJ4 0.9432
48 MYC 0.9432
49 HUL 0.9419
50 A63 0.9419
51 3TI 0.9416
52 08C 0.9411
53 MYU 0.9403
54 HWB 0.9393
55 1V8 0.9392
56 IRH 0.9384
57 A64 0.9373
58 SGW 0.9371
59 4L2 0.9366
60 7L4 0.9362
61 338 0.9362
62 1UZ 0.9360
63 M16 0.9358
64 1UR 0.9357
65 6TJ 0.9352
66 5NN 0.9347
67 7G2 0.9340
68 D4O 0.9337
69 F40 0.9319
70 3GX 0.9317
71 L3L 0.9316
72 D4X 0.9312
73 B4L 0.9304
74 P4L 0.9304
75 3WJ 0.9301
76 BJ4 0.9300
77 WLH 0.9297
78 LI4 0.9294
79 1V0 0.9293
80 X2L 0.9292
81 DX8 0.9291
82 1HP 0.9288
83 8M5 0.9288
84 F36 0.9285
85 1UT 0.9279
86 IMK 0.9271
87 AEY 0.9266
88 1R5 0.9264
89 FHI 0.9261
90 AV6 0.9260
91 SNJ 0.9258
92 NPZ 0.9254
93 LVY 0.9251
94 NYJ 0.9251
95 QEI 0.9248
96 TH1 0.9245
97 NW1 0.9242
98 G2V 0.9239
99 0H5 0.9239
100 697 0.9236
101 1Q4 0.9233
102 D64 0.9231
103 9CE 0.9230
104 IPJ 0.9223
105 6DQ 0.9220
106 IDZ 0.9218
107 1V4 0.9211
108 1FL 0.9211
109 97K 0.9208
110 6JM 0.9207
111 40N 0.9205
112 8E3 0.9203
113 HCC 0.9201
114 O53 0.9199
115 FY8 0.9193
116 D5F 0.9186
117 H35 0.9185
118 68C 0.9178
119 ZRL 0.9177
120 2QU 0.9173
121 LIG 0.9170
122 7EH 0.9169
123 334 0.9158
124 7VF 0.9156
125 YE7 0.9156
126 CMG 0.9156
127 BRY 0.9153
128 4KN 0.9151
129 LZ7 0.9151
130 5DE 0.9150
131 1V3 0.9150
132 MHB 0.9148
133 5ZM 0.9148
134 3WK 0.9146
135 GEN 0.9144
136 4K2 0.9144
137 83D 0.9143
138 HWH 0.9141
139 ASE 0.9139
140 HRD 0.9139
141 6XC 0.9138
142 STL 0.9134
143 3WO 0.9131
144 3WN 0.9131
145 29F 0.9131
146 40W 0.9128
147 UAY 0.9123
148 QS4 0.9123
149 5B2 0.9121
150 OUG 0.9121
151 EMU 0.9121
152 T5J 0.9119
153 OUA 0.9115
154 X8E 0.9114
155 C4E 0.9112
156 IDD 0.9111
157 DE7 0.9110
158 15Q 0.9108
159 TGW 0.9105
160 Q11 0.9100
161 ML1 0.9099
162 340 0.9098
163 8EC 0.9094
164 Y70 0.9094
165 5E5 0.9093
166 BHF 0.9090
167 3D8 0.9090
168 907 0.9086
169 GAL PHB 0.9084
170 XYP XIM 0.9082
171 196 0.9076
172 06R 0.9074
173 3DE 0.9073
174 M1D 0.9072
175 H75 0.9071
176 123 0.9071
177 0DF 0.9070
178 GW9 0.9068
179 79X 0.9062
180 XYP XYP 0.9061
181 EEY 0.9061
182 EDG AHR 0.9060
183 8E6 0.9058
184 PIQ 0.9057
185 GN5 0.9057
186 AJ8 0.9055
187 JFS 0.9055
188 CUH 0.9054
189 0NJ 0.9054
190 BIE 0.9054
191 KS5 0.9053
192 LI7 0.9050
193 22T 0.9049
194 18E 0.9046
195 SDN 0.9046
196 HH6 0.9045
197 2GQ 0.9045
198 QC1 0.9042
199 5P3 0.9042
200 553 0.9042
201 OAK 0.9042
202 47V 0.9039
203 GJW 0.9038
204 TYP 0.9038
205 GA2 0.9036
206 3CA 0.9032
207 BZC 0.9031
208 4P9 0.9030
209 NRA 0.9029
210 KHP 0.9025
211 041 0.9024
212 6QX 0.9023
213 FE5 0.9023
214 HA6 0.9022
215 DX7 0.9017
216 31F 0.9017
217 DXK 0.9017
218 UV4 0.9016
219 78P 0.9015
220 B5A 0.9015
221 PJK 0.9009
222 LJ5 0.9009
223 2ZI 0.9009
224 ML2 0.9008
225 NIF 0.9008
226 2UV 0.9007
227 Q12 0.9007
228 UN4 0.9006
229 MR4 0.9006
230 IK1 0.9005
231 BUN 0.9003
232 ZEA 0.9001
233 4YF 0.8998
234 OA4 0.8998
235 XYS XYS 0.8997
236 4CN 0.8993
237 801 0.8991
238 0O7 0.8991
239 NOJ BGC 0.8988
240 797 0.8988
241 B7H 0.8986
242 2QV 0.8986
243 W2E 0.8985
244 WG8 0.8985
245 AOB 0.8985
246 35K 0.8984
247 MRE 0.8982
248 TVZ 0.8982
249 245 0.8981
250 EDZ 0.8981
251 OTA 0.8979
252 1CE 0.8979
253 Q5M 0.8978
254 FL9 0.8971
255 147 0.8969
256 LVB 0.8968
257 SU9 0.8967
258 AP6 0.8967
259 X8I 0.8967
260 6QT 0.8966
261 MBP 0.8966
262 BC3 0.8966
263 ZRK 0.8964
264 YJX 0.8964
265 E6Q 0.8963
266 BBP 0.8963
267 HVE 0.8962
268 ZAR 0.8962
269 FL8 0.8960
270 NAL 0.8960
271 6JO 0.8959
272 34L 0.8959
273 WST 0.8958
274 CUE 0.8957
275 QUG 0.8957
276 CHV 0.8956
277 ISX 0.8955
278 2NJ 0.8955
279 BK2 0.8954
280 9JT 0.8952
281 802 0.8952
282 M01 0.8952
283 YK9 0.8951
284 F08 0.8949
285 XZ1 0.8949
286 0OK 0.8949
287 YEX 0.8948
288 PZB 0.8948
289 3XL 0.8947
290 0SY 0.8945
291 3AK 0.8945
292 39Z 0.8943
293 M77 0.8942
294 8UY 0.8941
295 S98 0.8941
296 43O 0.8940
297 OSJ 0.8939
298 62D 0.8938
299 7FZ 0.8938
300 T34 0.8937
301 J2W 0.8936
302 RPB 0.8935
303 IY5 0.8933
304 F4U 0.8933
305 PE2 0.8931
306 9K2 0.8930
307 JOH 0.8930
308 L2K 0.8929
309 Q0K 0.8927
310 FNT 0.8927
311 01I 0.8926
312 PNJ 0.8926
313 MR5 0.8925
314 EES 0.8925
315 AUY 0.8924
316 A9B 0.8924
317 FZB 0.8923
318 5YA 0.8922
319 1EL 0.8922
320 39R 0.8921
321 IIH 0.8921
322 0OP 0.8920
323 RKY 0.8919
324 MW5 0.8918
325 XAV 0.8917
326 6FX 0.8916
327 U4J 0.8916
328 GOW 0.8915
329 OT4 0.8915
330 IKY 0.8914
331 9E3 0.8914
332 R4E 0.8913
333 6WL 0.8909
334 WDW 0.8908
335 AO 0.8908
336 AC2 0.8907
337 T61 0.8906
338 53X 0.8906
339 P34 0.8906
340 7M2 0.8906
341 2L2 0.8905
342 INI 0.8905
343 BL7 0.8903
344 AVX 0.8903
345 2WU 0.8901
346 4ZF 0.8899
347 5EZ 0.8899
348 1FE 0.8898
349 272 0.8898
350 7M5 0.8896
351 CQW 0.8895
352 MN QAY 0.8895
353 FSU 0.8894
354 MR6 0.8894
355 PNG 0.8894
356 PNW 0.8894
357 I0D 0.8894
358 M08 0.8892
359 GQZ 0.8892
360 76P 0.8890
361 D87 0.8890
362 AHR AHR 0.8889
363 Q92 0.8889
364 KOM 0.8888
365 124 0.8886
366 FCW 0.8884
367 MXM 0.8883
368 ZTW 0.8882
369 GAT 0.8880
370 CBE 0.8879
371 LJ2 0.8878
372 7ZO 0.8877
373 57U 0.8877
374 5E1 0.8876
375 GJB 0.8875
376 RF2 0.8875
377 KWB 0.8875
378 4YE 0.8873
379 IEE 0.8872
380 47X 0.8872
381 JNW 0.8871
382 5DN 0.8871
383 NAB 0.8867
384 UNM 0.8866
385 TQ1 0.8865
386 5XL 0.8865
387 0UL 0.8863
388 TCW 0.8861
389 OAL 0.8861
390 36I 0.8861
391 BMZ 0.8860
392 122 0.8860
393 7G0 0.8859
394 F18 0.8858
395 CX6 0.8856
396 LQG 0.8856
397 IXM 0.8855
398 A4V 0.8855
399 ER6 0.8854
400 X29 0.8853
401 P2L 0.8851
402 6DE 0.8850
403 5TU 0.8850
404 2H4 0.8850
405 UN9 0.8849
406 VBC 0.8848
407 ZEZ 0.8848
408 7WD 0.8846
409 S1D 0.8846
410 ECS 0.8845
411 DZ2 0.8844
412 IZ9 0.8844
413 JSX 0.8844
414 GVI 0.8843
415 H0V 0.8842
416 Q9T 0.8842
417 BZM 0.8842
418 5ER 0.8842
419 72H 0.8841
420 ELH 0.8841
421 GQE 0.8841
422 TVC 0.8840
423 LWS 0.8840
424 96Z 0.8840
425 4VT 0.8839
426 NVS 0.8839
427 SJR 0.8838
428 LJ1 0.8837
429 NIY 0.8836
430 XDN XYP 0.8836
431 120 0.8835
432 XYP XDN 0.8834
433 4AU 0.8833
434 RE2 0.8832
435 5R9 0.8832
436 4B8 0.8831
437 U13 0.8831
438 2P3 0.8831
439 XYS AZI XYS 0.8828
440 4EU 0.8828
441 BBY 0.8828
442 ADN 0.8826
443 FIP 0.8824
444 WA2 0.8824
445 0MB 0.8822
446 L6Y 0.8821
447 21E 0.8821
448 EYM 0.8821
449 5I5 0.8821
450 ESM 0.8820
451 397 0.8820
452 4RV 0.8819
453 YX0 0.8818
454 FX5 0.8817
455 9RK 0.8817
456 2JX 0.8816
457 BG8 0.8816
458 X0T 0.8814
459 MQ1 0.8814
460 KLV 0.8812
461 73E 0.8812
462 FYR 0.8812
463 ECZ 0.8812
464 H7S 0.8811
465 JO5 0.8811
466 5XM 0.8810
467 LP8 0.8808
468 EBB 0.8808
469 IW6 0.8808
470 DX6 0.8807
471 DL6 0.8807
472 5OR 0.8807
473 8OB 0.8806
474 EF2 0.8806
475 9XZ 0.8806
476 5WT 0.8806
477 8KW 0.8806
478 U14 0.8804
479 DN8 0.8803
480 38E 0.8803
481 XDL XYP 0.8803
482 KTV 0.8803
483 4NR 0.8803
484 1AV 0.8802
485 8SK 0.8802
486 AYS 0.8802
487 BVB 0.8802
488 LUM 0.8801
489 Q7U 0.8800
490 XIL 0.8799
491 T86 0.8799
492 4AJ 0.8798
493 MQS 0.8797
494 4YC 0.8796
495 F91 0.8796
496 XIF XYP 0.8796
497 7A9 0.8795
498 IQW 0.8795
499 MIL 0.8794
500 MJW 0.8794
501 6T5 0.8792
502 22M 0.8790
503 PZX 0.8789
504 JTF 0.8788
505 2L1 0.8787
506 AIQ 0.8786
507 CR4 0.8786
508 LLG 0.8783
509 K4T 0.8783
510 6H2 0.8782
511 BL4 0.8782
512 IAG 0.8782
513 NE2 0.8781
514 7FC 0.8781
515 S13 0.8780
516 AXX 0.8780
517 4FC 0.8779
518 5Z5 0.8779
519 NZ4 0.8779
520 609 0.8777
521 5E2 0.8776
522 PIT 0.8775
523 NXB 0.8775
524 UI2 0.8775
525 108 0.8774
526 0HV 0.8772
527 IW5 0.8771
528 JZ8 0.8770
529 K74 0.8770
530 IW3 0.8770
531 7PJ 0.8769
532 PNX 0.8768
533 36K 0.8768
534 IW1 0.8767
535 JFZ 0.8767
536 TFX 0.8766
537 DX2 0.8764
538 4GU 0.8764
539 KTM 0.8764
540 WCU 0.8763
541 NEU 0.8762
542 TCT 0.8762
543 ZW2 0.8761
544 JWW 0.8761
545 PP1 0.8760
546 4HG 0.8760
547 4QX 0.8760
548 5AD 0.8758
549 5LP 0.8756
550 0SX 0.8756
551 TQ3 0.8756
552 8BD 0.8756
553 136 0.8755
554 2PW 0.8755
555 SIJ 0.8754
556 DMB 0.8754
557 555 0.8752
558 135 0.8752
559 3G5 0.8752
560 BL6 0.8752
561 KF5 0.8751
562 LR2 0.8751
563 GF7 0.8750
564 RSV 0.8750
565 U12 0.8750
566 3RL 0.8748
567 XYS XYP 0.8747
568 2OX 0.8746
569 CJZ 0.8745
570 BER 0.8744
571 GKW 0.8743
572 0DJ 0.8741
573 MUX 0.8739
574 AKD 0.8739
575 EV2 0.8738
576 EQU 0.8737
577 X2M 0.8737
578 BIT 0.8736
579 64F 0.8735
580 E7E 0.8734
581 789 0.8734
582 0NH 0.8732
583 74Z 0.8732
584 AJD 0.8732
585 CU8 0.8731
586 ICD 0.8730
587 FBC 0.8730
588 GNG 0.8729
589 1UA 0.8728
590 5V7 0.8727
591 JCQ 0.8727
592 5CJ 0.8727
593 A05 0.8726
594 KVN 0.8724
595 JO2 0.8724
596 1SF 0.8723
597 B2L 0.8723
598 JO8 0.8722
599 1DR 0.8722
600 K8W 0.8721
601 PP2 0.8720
602 CX4 0.8718
603 T98 0.8717
604 LC1 0.8716
605 BGC BGC 0.8715
606 5PK 0.8715
607 NXY 0.8715
608 B2E 0.8715
609 EI1 0.8713
610 KU1 0.8712
611 PFT 0.8712
612 A26 0.8710
613 ET0 0.8708
614 P4T 0.8708
615 J5Z 0.8707
616 27M 0.8707
617 GT2 0.8706
618 8CC 0.8705
619 1UW 0.8705
620 AVA 0.8705
621 Q4G 0.8703
622 MBT 0.8702
623 KVD 0.8702
624 MG7 0.8701
625 EUN 0.8701
626 G50 0.8700
627 5F1 0.8700
628 9PP 0.8700
629 5KN 0.8699
630 E3U 0.8699
631 9OF 0.8698
632 5P7 0.8698
633 BXZ 0.8697
634 52F 0.8696
635 M9K 0.8696
636 5WK 0.8694
637 TRP 0.8693
638 RNP 0.8693
639 X8W 0.8691
640 35G 0.8690
641 CC5 0.8687
642 EST 0.8687
643 ZIP 0.8685
644 IQQ 0.8684
645 SNP 0.8682
646 YM6 0.8682
647 HO4 0.8682
648 DTQ 0.8681
649 42R 0.8679
650 A0R 0.8679
651 3G1 0.8679
652 22L 0.8679
653 XYP XIF 0.8678
654 E8Z 0.8677
655 92O 0.8677
656 GJG 0.8676
657 LJ4 0.8673
658 6NZ 0.8671
659 DBE 0.8671
660 KUQ 0.8670
661 CTE 0.8669
662 6ZW 0.8668
663 FHV 0.8664
664 KVW 0.8664
665 AQN 0.8663
666 6BD 0.8662
667 PCQ 0.8657
668 2BE 0.8657
669 GI4 0.8655
670 BGC GAL 0.8654
671 5CK 0.8650
672 J2Q 0.8650
673 QR2 0.8649
674 9KQ 0.8647
675 100 0.8647
676 CJN 0.8643
677 CHQ 0.8643
678 WUL 0.8642
679 3MI 0.8641
680 CDY 0.8641
681 4F8 0.8638
682 IW2 0.8637
683 J84 0.8637
684 AX5 0.8636
685 JE7 0.8636
686 CZ0 0.8635
687 JOB 0.8635
688 0LA 0.8634
689 BSU 0.8634
690 OJ7 0.8634
691 WVV 0.8633
692 IMH 0.8632
693 0Q2 0.8632
694 ZJB 0.8631
695 2XY 0.8630
696 OQR 0.8630
697 LD9 0.8630
698 DZ1 0.8630
699 TOL 0.8630
700 L5D 0.8629
701 JVD 0.8629
702 H4B 0.8628
703 Q8D 0.8627
704 OAQ 0.8626
705 BU7 0.8626
706 6EL 0.8625
707 I0G 0.8623
708 AZY 0.8623
709 1VG 0.8622
710 OSD 0.8621
711 7G1 0.8620
712 FYJ 0.8620
713 B23 0.8619
714 51Y 0.8618
715 2AN 0.8618
716 YE6 0.8617
717 41L 0.8617
718 MZR 0.8616
719 RVE 0.8616
720 INR 0.8614
721 Q8G 0.8614
722 5WS 0.8612
723 3Q1 0.8612
724 M3F 0.8612
725 D59 0.8611
726 G3P IDM 0.8610
727 BIO 0.8609
728 KVQ 0.8607
729 H2B 0.8606
730 Y3J 0.8605
731 HMO 0.8603
732 0HZ 0.8602
733 7EL 0.8599
734 CHJ 0.8599
735 YUG 0.8599
736 OSG 0.8598
737 2M7 0.8596
738 NWD 0.8595
739 ZYC 0.8594
740 FT6 0.8594
741 AFX 0.8593
742 CL9 0.8592
743 C93 0.8590
744 KP2 0.8586
745 6UI 0.8581
746 RFZ 0.8581
747 TI7 0.8578
748 PRL 0.8577
749 ZHA 0.8577
750 A5H 0.8576
751 SGV 0.8573
752 C6Z 0.8572
753 CG8 0.8570
754 PVQ 0.8569
755 4Z9 0.8567
756 0K7 0.8566
757 AJG 0.8565
758 LVE 0.8564
759 7CI 0.8564
760 4MP 0.8562
761 1XS 0.8557
762 DSQ 0.8557
763 ESL 0.8556
764 EXX 0.8555
765 AUG 0.8554
766 6X1 0.8553
767 J3Z 0.8550
768 JOE 0.8549
769 AUV 0.8548
770 2FA 0.8547
771 NKH 0.8545
772 HBI 0.8544
773 517 0.8543
774 5FD 0.8541
775 Z3R 0.8537
776 AUE 0.8532
777 VJJ 0.8522
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WKR; Ligand: NAR; 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: 5wkr.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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