Receptor
PDB id Resolution Class Description Source Keywords
2Q1A 2.5 Å EC: 7.-.-.- 2-KETO-3-DEOXY-D-ARABINONATE DEHYDRATASE COMPLEXED WITH MAGN 2-OXOBUTYRATE SULFOLOBUS SOLFATARICUS FAH-FAMILY FOLD LYASE
Ref.: STRUCTURAL INSIGHT INTO SUBSTRATE BINDING AND CATAL NOVEL 2-KETO-3-DEOXY-D-ARABINONATE DEHYDRATASE ILLU COMMON MECHANISTIC FEATURES OF THE FAH SUPERFAMILY. J.MOL.BIOL. V. 379 357 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2KT X:295;
Valid;
none;
submit data
102.089 C4 H6 O3 CCC(=...
MG X:294;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Q1A 2.5 Å EC: 7.-.-.- 2-KETO-3-DEOXY-D-ARABINONATE DEHYDRATASE COMPLEXED WITH MAGN 2-OXOBUTYRATE SULFOLOBUS SOLFATARICUS FAH-FAMILY FOLD LYASE
Ref.: STRUCTURAL INSIGHT INTO SUBSTRATE BINDING AND CATAL NOVEL 2-KETO-3-DEOXY-D-ARABINONATE DEHYDRATASE ILLU COMMON MECHANISTIC FEATURES OF THE FAH SUPERFAMILY. J.MOL.BIOL. V. 379 357 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 2Q1A - 2KT C4 H6 O3 CCC(=O)C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 2Q1A - 2KT C4 H6 O3 CCC(=O)C(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 2Q1A - 2KT C4 H6 O3 CCC(=O)C(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2KT; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 2KT 1 1
2 PPI 0.5625 0.625
3 69O 0.55 0.833333
4 COI 0.454545 0.736842
5 PYR 0.411765 0.733333
6 OAA 0.409091 0.684211
7 BUA 0.4 0.611111
Similar Ligands (3D)
Ligand no: 1; Ligand: 2KT; Similar ligands found: 723
No: Ligand Similarity coefficient
1 DGY 1.0000
2 3PY 1.0000
3 HIU 1.0000
4 LMR 1.0000
5 SMB 1.0000
6 ABA 1.0000
7 CYS 1.0000
8 HUI 1.0000
9 03W 1.0000
10 DSN 0.9996
11 SER 0.9984
12 C2N 0.9969
13 DE2 0.9947
14 DCY 0.9927
15 THR 0.9913
16 2RA 0.9900
17 39J 0.9896
18 DXX 0.9895
19 KG7 0.9889
20 IPH 0.9825
21 GOL 0.9800
22 GXV 0.9800
23 MZ0 0.9792
24 A3B 0.9789
25 DTL 0.9774
26 1AC 0.9773
27 OXL 0.9757
28 DBB 0.9756
29 HSE 0.9748
30 MRY 0.9733
31 CYH 0.9727
32 CXL 0.9727
33 9YL 0.9727
34 9X7 0.9721
35 HAI 0.9707
36 HGY 0.9696
37 BU4 0.9684
38 C5J 0.9681
39 ALO 0.9680
40 FW5 0.9678
41 NVI 0.9672
42 SAR 0.9665
43 OXD 0.9663
44 OXM 0.9659
45 2OP 0.9651
46 HCS 0.9651
47 4HA 0.9643
48 XAP 0.9641
49 2IM 0.9639
50 L60 0.9633
51 GBL 0.9629
52 2AP 0.9625
53 HVK 0.9625
54 BAQ 0.9625
55 MBN 0.9624
56 DAL 0.9618
57 BVG 0.9618
58 4AP 0.9616
59 XIX 0.9614
60 3AP 0.9613
61 LAC 0.9613
62 ITU 0.9612
63 PYM 0.9610
64 MAK 0.9608
65 LGA 0.9601
66 HYN 0.9601
67 3OH 0.9599
68 23W 0.9599
69 LER 0.9598
70 E60 0.9597
71 MLA 0.9597
72 3TR 0.9596
73 6SP 0.9594
74 BAL 0.9593
75 MEU 0.9591
76 DAB 0.9590
77 KIV 0.9589
78 DUC 0.9589
79 PRI 0.9589
80 9PO 0.9588
81 MLI 0.9588
82 24T 0.9586
83 NAK 0.9584
84 MB3 0.9584
85 GXE 0.9584
86 PRO 0.9581
87 1MZ 0.9581
88 WOT 0.9580
89 1CB 0.9578
90 HRZ 0.9577
91 93B 0.9575
92 SYN 0.9574
93 4MZ 0.9572
94 AKB 0.9572
95 2AI 0.9571
96 ALA 0.9570
97 URA 0.9570
98 280 0.9569
99 4AX 0.9569
100 ALQ 0.9568
101 SSN 0.9568
102 BVC 0.9568
103 2MZ 0.9568
104 2EZ 0.9568
105 TFB 0.9566
106 HOW 0.9566
107 3GR 0.9565
108 IQ0 0.9564
109 ATQ 0.9563
110 FPI 0.9562
111 5MP 0.9561
112 NVA 0.9560
113 DMG 0.9558
114 PRS 0.9557
115 AMC 0.9555
116 A2Q 0.9553
117 NIS 0.9551
118 MR3 0.9550
119 2HA 0.9549
120 HVQ 0.9549
121 J1Z 0.9544
122 DTU 0.9543
123 HV2 0.9542
124 3MT 0.9541
125 AOA 0.9538
126 VAL 0.9536
127 4JU 0.9534
128 8CL 0.9533
129 2PC 0.9529
130 JZ6 0.9528
131 CEJ 0.9525
132 HBR 0.9523
133 RCO 0.9522
134 HSL 0.9515
135 5KX 0.9510
136 LG3 0.9507
137 3ZQ 0.9506
138 MMZ 0.9506
139 1MR 0.9506
140 LG5 0.9504
141 40O 0.9503
142 192 0.9501
143 HPY 0.9501
144 CYT 0.9498
145 MLM 0.9497
146 TP5 0.9496
147 RP7 0.9494
148 DPR 0.9492
149 APY 0.9491
150 H3M 0.9490
151 HBS 0.9489
152 HX2 0.9489
153 TMT 0.9486
154 284 0.9485
155 26D 0.9484
156 BUQ 0.9481
157 BUO 0.9480
158 FOA 0.9479
159 PYC 0.9479
160 KSW 0.9478
161 HHN 0.9478
162 8GF 0.9475
163 278 0.9474
164 MMU 0.9472
165 282 0.9471
166 3HL 0.9468
167 PIH 0.9467
168 BVF 0.9467
169 BMD 0.9462
170 AMT 0.9462
171 7EX 0.9459
172 25T 0.9458
173 DTT 0.9456
174 5Y9 0.9456
175 CRS 0.9456
176 TZC 0.9456
177 LEA 0.9455
178 3CH 0.9453
179 HQE 0.9452
180 BYZ 0.9451
181 DCD 0.9449
182 25R 0.9446
183 265 0.9443
184 DMI 0.9442
185 EGD 0.9440
186 TMZ 0.9436
187 P2D 0.9435
188 ES3 0.9435
189 2MH 0.9434
190 PLQ 0.9432
191 FPY 0.9428
192 3BB 0.9427
193 TTO 0.9426
194 938 0.9425
195 DA1 0.9423
196 AAE 0.9423
197 ABN 0.9422
198 PCR 0.9421
199 4XX 0.9420
200 285 0.9420
201 ODV 0.9417
202 HGW 0.9414
203 IHG 0.9411
204 CSS 0.9411
205 FPN 0.9411
206 3HR 0.9410
207 BXO 0.9410
208 1DH 0.9408
209 IDH 0.9407
210 HBX 0.9406
211 C21 0.9403
212 MAE 0.9403
213 PYZ 0.9403
214 SIN 0.9401
215 BAE 0.9399
216 PY7 0.9393
217 FUM 0.9393
218 ABU 0.9392
219 NBE 0.9391
220 LG4 0.9389
221 CAQ 0.9388
222 RSF 0.9386
223 273 0.9386
224 V1L 0.9385
225 PYF 0.9376
226 R1X 0.9376
227 R2B 0.9376
228 L89 0.9375
229 PXY 0.9374
230 IVA 0.9374
231 MTG 0.9373
232 92Z 0.9371
233 4DX 0.9369
234 93Q 0.9368
235 IMR 0.9368
236 EDG 0.9367
237 PUT 0.9366
238 HDA 0.9365
239 DTI 0.9365
240 FLA 0.9356
241 JBN 0.9355
242 8LG 0.9353
243 PYJ 0.9350
244 TF4 0.9349
245 SMV 0.9349
246 1DU 0.9349
247 76X 0.9349
248 UYA 0.9347
249 CIG 0.9345
250 WBU 0.9344
251 1AN 0.9341
252 OXE 0.9338
253 BUB 0.9338
254 HY3 0.9336
255 4HO 0.9327
256 URF 0.9324
257 9CL 0.9322
258 2AF 0.9322
259 FP2 0.9322
260 HEW 0.9321
261 DCL 0.9320
262 M3T 0.9320
263 B24 0.9317
264 4H2 0.9315
265 T2C 0.9315
266 4HS 0.9311
267 4JN 0.9310
268 4CH 0.9309
269 3ZS 0.9308
270 HTS 0.9307
271 FJO 0.9307
272 MCT 0.9305
273 BEW 0.9303
274 B3R 0.9301
275 1MC 0.9301
276 MWM 0.9300
277 BML 0.9300
278 ICP 0.9299
279 PYD 0.9299
280 1AB 0.9299
281 JZ0 0.9298
282 9TY 0.9294
283 ICN 0.9291
284 5UC 0.9286
285 2CH 0.9285
286 PCA 0.9277
287 TH0 0.9274
288 HGQ 0.9272
289 SLP 0.9271
290 TDR 0.9271
291 ETX 0.9270
292 R8A 0.9268
293 5MH 0.9265
294 1XX 0.9264
295 XBZ 0.9264
296 JZ1 0.9262
297 4ZE 0.9260
298 OHG 0.9260
299 HSM 0.9259
300 PE9 0.9258
301 34A 0.9254
302 THE 0.9252
303 WTZ 0.9252
304 NK 0.9251
305 2YU 0.9251
306 CHT 0.9249
307 TM7 0.9248
308 1PT 0.9248
309 HAE 0.9247
310 286 0.9246
311 XYD 0.9245
312 A8C 0.9244
313 JAB 0.9244
314 XYS 0.9243
315 ECE 0.9243
316 2AC 0.9241
317 NMG 0.9240
318 HT4 0.9235
319 MZG 0.9233
320 IPU 0.9229
321 BTL 0.9226
322 51F 0.9224
323 3SS 0.9223
324 6X8 0.9219
325 IOL 0.9218
326 GLY 0.9218
327 A1U 0.9216
328 2MP 0.9210
329 D2P 0.9209
330 SGL 0.9207
331 5JC 0.9205
332 MTD 0.9204
333 4CL 0.9203
334 PAE 0.9203
335 GVH 0.9200
336 4JJ 0.9198
337 DEN 0.9198
338 NBN 0.9198
339 HYP 0.9196
340 LDU 0.9196
341 UY7 0.9195
342 NIE 0.9193
343 ICC 0.9192
344 ISU 0.9192
345 1SP 0.9191
346 4JP 0.9190
347 AHR 0.9189
348 H95 0.9189
349 NEQ 0.9187
350 43M 0.9187
351 QFH 0.9187
352 VAH 0.9184
353 0R1 0.9183
354 IND 0.9183
355 BP9 0.9181
356 MPI 0.9181
357 JZ2 0.9179
358 8X3 0.9179
359 HHQ 0.9178
360 27Y 0.9174
361 YCP 0.9174
362 NCM 0.9172
363 BZF 0.9171
364 BR9 0.9170
365 IUR 0.9169
366 F3V 0.9168
367 BZI 0.9168
368 YAN 0.9168
369 MZW 0.9168
370 IDM 0.9168
371 MWJ 0.9163
372 LZ1 0.9162
373 JZ9 0.9159
374 MZY 0.9159
375 0CT 0.9158
376 OXQ 0.9154
377 0R0 0.9153
378 XYP 0.9150
379 HLT 0.9149
380 ILE 0.9149
381 4MV 0.9145
382 TAY 0.9143
383 GBD 0.9141
384 MSF 0.9140
385 YHO 0.9140
386 5AC 0.9135
387 23B 0.9133
388 GOA 0.9130
389 J3K 0.9129
390 QSC 0.9126
391 HTX 0.9125
392 GAG 0.9122
393 GLV 0.9121
394 4JO 0.9120
395 JZ5 0.9117
396 FAH 0.9117
397 JZ3 0.9116
398 BEZ 0.9113
399 CP 0.9111
400 TAU 0.9108
401 NHY 0.9103
402 AML 0.9103
403 BEN 0.9100
404 MPD 0.9099
405 PPF 0.9095
406 2DR 0.9094
407 14J 0.9092
408 HZP 0.9090
409 BAM 0.9083
410 TAR 0.9081
411 AC5 0.9078
412 3MC 0.9075
413 6NA 0.9075
414 JZ7 0.9072
415 60P 0.9071
416 AKR 0.9070
417 2A3 0.9069
418 TZE 0.9069
419 M6W 0.9068
420 HBA 0.9065
421 CMS 0.9064
422 GG6 0.9062
423 40E 0.9059
424 ASP 0.9058
425 MRZ 0.9058
426 AGU 0.9058
427 RIB 0.9056
428 2A1 0.9053
429 6PC 0.9051
430 NBZ 0.9051
431 B20 0.9051
432 PXO 0.9051
433 NIO 0.9047
434 CRN 0.9045
435 PYG 0.9044
436 0PY 0.9044
437 BNZ 0.9043
438 Y8I 0.9043
439 47J 0.9042
440 XPO 0.9042
441 13D 0.9041
442 VX 0.9041
443 F50 0.9040
444 NCA 0.9039
445 ETF 0.9038
446 NTN 0.9037
447 NMU 0.9037
448 MGX 0.9037
449 PZA 0.9036
450 FBA 0.9036
451 2HE 0.9034
452 ABE 0.9034
453 IOM 0.9033
454 61G 0.9031
455 MLT 0.9029
456 ETM 0.9029
457 VGL 0.9026
458 FQI 0.9022
459 4VP 0.9021
460 R3W 0.9021
461 C2A 0.9019
462 UGC 0.9019
463 275 0.9016
464 OPE 0.9016
465 TEO 0.9015
466 P1R 0.9014
467 PHZ 0.9012
468 MBD 0.9012
469 4SD 0.9010
470 FFP 0.9009
471 1DQ 0.9006
472 HVB 0.9006
473 ITN 0.9004
474 SAT 0.9002
475 ASN 0.9002
476 98J 0.8997
477 POA 0.8996
478 PHB 0.8994
479 RSO 0.8993
480 P7I 0.8991
481 PGA 0.8989
482 M58 0.8989
483 FUB 0.8987
484 3FA 0.8983
485 TLD 0.8983
486 XBT 0.8983
487 UNU 0.8982
488 BRP 0.8981
489 ZBT 0.8978
490 TZL 0.8978
491 TSZ 0.8977
492 GMN 0.8976
493 BXA 0.8974
494 RUU 0.8974
495 2MY 0.8973
496 4JL 0.8973
497 FCN 0.8965
498 2C9 0.8964
499 C2B 0.8963
500 3XX 0.8960
501 FLM 0.8959
502 NXA 0.8957
503 LEU 0.8955
504 COM 0.8955
505 3CL 0.8955
506 KOJ 0.8949
507 Z6J 0.8948
508 IT2 0.8948
509 2CM 0.8947
510 TM4 0.8946
511 4XR 0.8944
512 54D 0.8943
513 2RH 0.8941
514 3CE 0.8940
515 DYA 0.8935
516 9A4 0.8935
517 6MH 0.8933
518 PBC 0.8933
519 RIP 0.8931
520 SS1 0.8929
521 DUB 0.8928
522 CRD 0.8928
523 DFU 0.8926
524 ATO 0.8926
525 S0H 0.8922
526 URP 0.8915
527 DAS 0.8913
528 0MK 0.8913
529 H8N 0.8907
530 TB6 0.8906
531 4JM 0.8905
532 ADE 0.8905
533 1BP 0.8904
534 HMH 0.8901
535 AC0 0.8900
536 3MH 0.8896
537 HPA 0.8892
538 EFS 0.8891
539 LXC 0.8884
540 PCT 0.8883
541 XLS 0.8883
542 PAF 0.8882
543 TLA 0.8879
544 AZF 0.8876
545 FUL 0.8876
546 7VD 0.8875
547 9DA 0.8873
548 L3Q 0.8873
549 24B 0.8873
550 PG3 0.8871
551 BZX 0.8869
552 MED 0.8869
553 FMS 0.8868
554 M2H 0.8868
555 MET 0.8856
556 0TR 0.8856
557 6MP 0.8854
558 7HP 0.8853
559 FUC 0.8850
560 HMU 0.8850
561 6M4 0.8849
562 ES4 0.8847
563 EHM 0.8847
564 XUL 0.8845
565 RBL 0.8845
566 DSS 0.8845
567 KMT 0.8844
568 OXZ 0.8843
569 H76 0.8840
570 9SB 0.8840
571 NSP 0.8835
572 OK7 0.8833
573 ZZT 0.8833
574 10L 0.8833
575 SS2 0.8831
576 5MI 0.8831
577 5MB 0.8829
578 0RW 0.8828
579 HY1 0.8826
580 CIZ 0.8825
581 HLR 0.8824
582 2K4 0.8823
583 14O 0.8822
584 DPF 0.8821
585 BNS 0.8820
586 6AI 0.8820
587 9EW 0.8819
588 JAE 0.8817
589 5H1 0.8816
590 BP1 0.8816
591 F05 0.8815
592 ROR 0.8814
593 FP1 0.8813
594 CP2 0.8812
595 9HX 0.8812
596 7WA 0.8810
597 FUF 0.8808
598 F60 0.8805
599 DFB 0.8801
600 11S 0.8797
601 AX2 0.8797
602 IFM 0.8797
603 ES9 0.8796
604 FAN 0.8796
605 O7U 0.8794
606 JYD 0.8794
607 HIO 0.8794
608 7CZ 0.8794
609 6HQ 0.8792
610 HSW 0.8790
611 150 0.8785
612 2XX 0.8783
613 4SV 0.8781
614 271 0.8780
615 QOS 0.8779
616 YTB 0.8776
617 7WG 0.8776
618 1LN 0.8771
619 SWD 0.8770
620 H4N 0.8770
621 3SK 0.8768
622 3AY 0.8766
623 XRG 0.8764
624 SAL 0.8763
625 TH7 0.8763
626 PEL 0.8763
627 PM6 0.8762
628 FK1 0.8758
629 ICF 0.8757
630 BE2 0.8750
631 2CQ 0.8750
632 94N 0.8748
633 FSG 0.8747
634 FYU 0.8746
635 AHB 0.8744
636 2CK 0.8744
637 ALF 0.8744
638 32O 0.8743
639 1DV 0.8743
640 9A7 0.8741
641 ARB 0.8741
642 CEE 0.8739
643 ORN 0.8739
644 CXF 0.8739
645 PAH 0.8737
646 45C 0.8737
647 3U4 0.8737
648 ES6 0.8735
649 PEP 0.8735
650 TCV 0.8734
651 SRT 0.8733
652 WDL 0.8732
653 JBE 0.8728
654 8NY 0.8727
655 8H8 0.8725
656 2LP 0.8724
657 KYD 0.8723
658 IP0 0.8722
659 4CS 0.8720
660 VNJ 0.8717
661 2MI 0.8711
662 F4Z 0.8710
663 35C 0.8708
664 23A 0.8708
665 270 0.8707
666 AX7 0.8707
667 4ZC 0.8705
668 8EZ 0.8705
669 PEA 0.8704
670 13X 0.8702
671 JZ4 0.8701
672 8GC 0.8696
673 ABV 0.8696
674 9X6 0.8693
675 QUZ 0.8692
676 6UA 0.8691
677 XM0 0.8691
678 BHO 0.8691
679 3Z7 0.8690
680 T6C 0.8687
681 1WD 0.8687
682 F81 0.8685
683 2ZX 0.8683
684 HX3 0.8683
685 MSE 0.8678
686 VSO 0.8676
687 PBE 0.8674
688 717 0.8673
689 6M9 0.8672
690 1P3 0.8667
691 JKE 0.8664
692 TC7 0.8660
693 GIF 0.8655
694 1DW 0.8649
695 P3K 0.8649
696 5AN 0.8646
697 7WV 0.8645
698 7MH 0.8640
699 NPO 0.8636
700 3AB 0.8627
701 SVN 0.8624
702 GYE 0.8622
703 261 0.8619
704 NPY 0.8618
705 3NT 0.8614
706 OEM 0.8607
707 NMJ 0.8599
708 KPL 0.8596
709 P92 0.8596
710 R8S 0.8595
711 2AS 0.8588
712 53C 0.8586
713 WCE 0.8584
714 SKG 0.8580
715 JIF 0.8579
716 3HB 0.8570
717 0V5 0.8562
718 Z82 0.8559
719 5HN 0.8556
720 I2M 0.8554
721 URQ 0.8553
722 GLL 0.8548
723 MMQ 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Q1A; Ligand: 2KT; Similar sites found with APoc: 10
This union binding pocket(no: 1) in the query (biounit: 2q1a.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 6J5Y PYR 19.6653
2 6J5X PYR 22.9965
3 6FOG OXL 29.9107
4 6FOG OXL 29.9107
5 6FOG OXL 29.9107
6 6FOG OXL 29.9107
7 6FOG OXL 29.9107
8 6FOG OXL 29.9107
9 6FOG OXL 29.9107
10 6FOG OXL 29.9107
Pocket No.: 2; Query (leader) PDB : 2Q1A; Ligand: 2KT; 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: 2q1a.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2Q1A; Ligand: 2KT; 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: 2q1a.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2Q1A; Ligand: 2KT; 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: 2q1a.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2Q1A; Ligand: 2KT; Similar sites found with APoc: 11
This union binding pocket(no: 5) in the query (biounit: 2q1a.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 6JVW PYR 21.843
2 6JVW PYR 21.843
3 6J5X PYR 22.9965
4 6FOG OXL 29.9107
5 6FOG OXL 29.9107
6 6FOG OXL 29.9107
7 6FOG OXL 29.9107
8 6FOG OXL 29.9107
9 6FOG OXL 29.9107
10 6FOG OXL 29.9107
11 6FOG OXL 29.9107
Pocket No.: 6; Query (leader) PDB : 2Q1A; Ligand: 2KT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2q1a.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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