Receptor
PDB id Resolution Class Description Source Keywords
4HDK 1.5 Å EC: 2.4.2.21 CRYSTAL STRUCTURE OF ARSAB IN COMPLEX WITH PHLOROGLUCINOL SPOROMUSA OVATA TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE FUNCTION OF THE NICOTI MONONUCLEOTIDE:PHENOL/P-CRESOL PHOSPHORIBOSYLTRANSF (ARSAB) ENZYME FROM SPOROMUSA OVATA. BIOCHEMISTRY V. 51 8571 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
13X A:702;
B:402;
 Valid;
Valid;
 none;
none;
 submit data
126.11 C6 H6 O3 c1c(c...
CL A:701;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
EDO A:703;
B:401;
B:403;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HDK 1.5 Å EC: 2.4.2.21 CRYSTAL STRUCTURE OF ARSAB IN COMPLEX WITH PHLOROGLUCINOL SPOROMUSA OVATA TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE FUNCTION OF THE NICOTI MONONUCLEOTIDE:PHENOL/P-CRESOL PHOSPHORIBOSYLTRANSF (ARSAB) ENZYME FROM SPOROMUSA OVATA. BIOCHEMISTRY V. 51 8571 2012
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4HDK - 13X C6 H6 O3 c1c(cc(cc1....
2 4HDR - DMD C9 H10 N2 Cc1cc2c(cc....
3 4HDM - PCR C7 H8 O Cc1ccc(cc1....
4 4HDS - IPH C6 H6 O c1ccc(cc1)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4HDK - 13X C6 H6 O3 c1c(cc(cc1....
2 4HDR - DMD C9 H10 N2 Cc1cc2c(cc....
3 4HDM - PCR C7 H8 O Cc1ccc(cc1....
4 4HDS - IPH C6 H6 O c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4HDK - 13X C6 H6 O3 c1c(cc(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 13X; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 13X 1 1
2 2A7 0.428571 0.842105
3 RCO 0.411765 0.9375
4 34D 0.409091 0.842105
Similar Ligands (3D)
Ligand no: 1; Ligand: 13X; Similar ligands found: 683
No: Ligand Similarity coefficient
1 ERH 1.0000
2 5ZE 1.0000
3 2ZX 1.0000
4 SAL 1.0000
5 3AY 1.0000
6 WDL 1.0000
7 6UA 1.0000
8 5AN 1.0000
9 AX2 1.0000
10 BR8 1.0000
11 TCZ 0.9896
12 284 0.9768
13 2DR 0.9753
14 URA 0.9733
15 CRS 0.9731
16 LG3 0.9725
17 CYT 0.9720
18 S76 0.9719
19 LG5 0.9706
20 8GF 0.9700
21 26D 0.9689
22 3CH 0.9666
23 JIF 0.9660
24 CIG 0.9655
25 BVF 0.9641
26 XYP 0.9625
27 7MH 0.9623
28 4H2 0.9600
29 M3T 0.9598
30 35C 0.9592
31 T6C 0.9574
32 B3R 0.9572
33 DUC 0.9571
34 AUD 0.9570
35 IDH 0.9560
36 JFD 0.9558
37 47J 0.9555
38 HGQ 0.9545
39 3FA 0.9542
40 JZ3 0.9539
41 HEW 0.9536
42 ZZ3 0.9535
43 MBD 0.9528
44 PYG 0.9527
45 2C9 0.9515
46 25W 0.9515
47 2MY 0.9513
48 TBP 0.9484
49 7HP 0.9482
50 9HX 0.9481
51 FFP 0.9478
52 ADE 0.9478
53 GMN 0.9477
54 6MH 0.9477
55 HPA 0.9476
56 G6D 0.9475
57 9DA 0.9473
58 HHQ 0.9470
59 12M 0.9468
60 DUB 0.9462
61 BTE 0.9446
62 23A 0.9442
63 FLM 0.9435
64 2CM 0.9431
65 3CE 0.9429
66 PM6 0.9419
67 10L 0.9419
68 6MP 0.9417
69 7WA 0.9412
70 HPY 0.9409
71 285 0.9405
72 BP1 0.9404
73 ES4 0.9402
74 3MC 0.9402
75 GUN 0.9400
76 RSF 0.9391
77 9DG 0.9387
78 ADK 0.9386
79 3MA 0.9386
80 IGA 0.9377
81 6AP 0.9368
82 A2F 0.9367
83 XAN 0.9367
84 40O 0.9366
85 290 0.9365
86 AZA 0.9360
87 FUL 0.9352
88 AZG 0.9351
89 R8A 0.9345
90 CXL 0.9337
91 CFP 0.9333
92 6GU 0.9332
93 XXR 0.9328
94 URF 0.9327
95 GIO 0.9327
96 3ZQ 0.9325
97 ORO 0.9321
98 CYH 0.9319
99 QOS 0.9318
100 A1U 0.9318
101 94N 0.9317
102 141 0.9315
103 MWM 0.9311
104 4ZE 0.9310
105 DX4 0.9310
106 BOA 0.9310
107 SWD 0.9309
108 M2H 0.9305
109 GBD 0.9305
110 MCT 0.9304
111 F5B 0.9300
112 275 0.9296
113 2AC 0.9295
114 1XM 0.9294
115 1MC 0.9291
116 1XN 0.9291
117 TDR 0.9290
118 HT4 0.9290
119 TM4 0.9287
120 H3M 0.9285
121 LXC 0.9285
122 FUC 0.9284
123 XBZ 0.9282
124 YH7 0.9280
125 ICP 0.9279
126 2YU 0.9277
127 FP2 0.9274
128 4HO 0.9273
129 MFB 0.9272
130 XYS 0.9270
131 3MH 0.9270
132 8LG 0.9270
133 92Z 0.9268
134 WBU 0.9267
135 2MP 0.9265
136 34A 0.9264
137 TM7 0.9264
138 3Z7 0.9263
139 43M 0.9263
140 CAQ 0.9253
141 R8S 0.9253
142 XYD 0.9253
143 AHR 0.9252
144 HAI 0.9251
145 BCP 0.9249
146 PYD 0.9244
147 0CU 0.9241
148 OXQ 0.9241
149 286 0.9240
150 OXC 0.9239
151 4CL 0.9234
152 P3K 0.9234
153 5JC 0.9232
154 G3F 0.9230
155 NK 0.9228
156 MZG 0.9228
157 4JJ 0.9228
158 HH5 0.9222
159 5UC 0.9221
160 FCB 0.9220
161 4JO 0.9218
162 76X 0.9217
163 BGC 0.9214
164 JZ2 0.9209
165 TH0 0.9208
166 HY3 0.9207
167 L89 0.9206
168 1AN 0.9205
169 RM4 0.9205
170 BR9 0.9204
171 GAG 0.9204
172 DOR 0.9202
173 DFB 0.9196
174 IFM 0.9196
175 JZ0 0.9195
176 93Q 0.9195
177 2AF 0.9194
178 27Y 0.9193
179 EXO 0.9191
180 II6 0.9189
181 RNS 0.9189
182 HSL 0.9187
183 IPH 0.9183
184 280 0.9182
185 MWJ 0.9179
186 V1L 0.9178
187 938 0.9178
188 JBE 0.9174
189 5MH 0.9171
190 ICC 0.9171
191 FUF 0.9170
192 5AC 0.9170
193 2CH 0.9169
194 C2A 0.9169
195 NMJ 0.9168
196 KIA 0.9166
197 OXE 0.9166
198 278 0.9165
199 FYU 0.9156
200 TLD 0.9155
201 RP7 0.9154
202 Y8I 0.9149
203 60P 0.9149
204 HTS 0.9149
205 D1X 0.9147
206 GLC 0.9146
207 BEW 0.9142
208 IPZ 0.9142
209 0R0 0.9141
210 ES6 0.9140
211 2IM 0.9138
212 BE2 0.9137
213 IUR 0.9136
214 4SV 0.9132
215 1WD 0.9131
216 3U4 0.9129
217 8S0 0.9127
218 4ZC 0.9119
219 KSW 0.9110
220 6X8 0.9109
221 MMZ 0.9109
222 GCS 0.9109
223 MB3 0.9106
224 MBN 0.9106
225 DTI 0.9105
226 AW5 0.9103
227 4AP 0.9103
228 AMC 0.9102
229 FPI 0.9101
230 3AP 0.9101
231 9PO 0.9101
232 A2Q 0.9100
233 GAL 0.9099
234 HRZ 0.9097
235 282 0.9096
236 Q88 0.9095
237 WOT 0.9094
238 1XX 0.9091
239 JKE 0.9090
240 RIB 0.9090
241 5CL 0.9087
242 2AP 0.9085
243 M1E 0.9079
244 NEQ 0.9079
245 HVK 0.9078
246 O7U 0.9074
247 FPK 0.9073
248 ECE 0.9073
249 LGA 0.9071
250 DGY 0.9070
251 SVN 0.9069
252 OXZ 0.9064
253 ISE 0.9062
254 DXX 0.9060
255 AZF 0.9058
256 8CL 0.9058
257 YAN 0.9056
258 TMT 0.9054
259 ARB 0.9053
260 4XR 0.9052
261 H76 0.9052
262 KYD 0.9052
263 CWM 0.9049
264 NOJ 0.9049
265 ABN 0.9048
266 24T 0.9046
267 7WV 0.9046
268 F81 0.9044
269 HMU 0.9044
270 64K 0.9044
271 ARA 0.9043
272 GXE 0.9043
273 HMH 0.9040
274 0TR 0.9039
275 7EX 0.9039
276 23W 0.9037
277 RIP 0.9036
278 ES0 0.9036
279 MLT 0.9032
280 XQG 0.9031
281 RAM 0.9030
282 KIB 0.9029
283 DMI 0.9026
284 TTO 0.9025
285 DIE 0.9025
286 3XX 0.9025
287 ZZT 0.9021
288 5RG 0.9019
289 SEJ 0.9016
290 SYN 0.9014
291 FCA 0.9012
292 4CS 0.9011
293 7HQ 0.9010
294 1DW 0.9001
295 8GC 0.8999
296 9EW 0.8998
297 0MK 0.8998
298 HBX 0.8997
299 BMA 0.8994
300 GLA 0.8994
301 5Q0 0.8994
302 INS 0.8992
303 4JP 0.8991
304 0CT 0.8987
305 GVH 0.8987
306 7NI 0.8984
307 PYF 0.8983
308 F05 0.8983
309 N5J 0.8983
310 CEJ 0.8982
311 E60 0.8981
312 HHN 0.8981
313 1MR 0.8979
314 2FG 0.8978
315 HQY 0.8977
316 PIH 0.8975
317 FPY 0.8973
318 L60 0.8970
319 AS3 0.8970
320 1NP 0.8970
321 5SG 0.8969
322 PHT 0.8968
323 G4D 0.8966
324 NBE 0.8965
325 9TY 0.8965
326 1LM 0.8964
327 NTM 0.8963
328 ES1 0.8963
329 7CZ 0.8961
330 4YS 0.8960
331 149 0.8959
332 JBH 0.8958
333 JPZ 0.8958
334 3NT 0.8955
335 HJP 0.8953
336 5HN 0.8952
337 5M0 0.8951
338 5IQ 0.8951
339 HYN 0.8951
340 8IG 0.8950
341 9MG 0.8950
342 C2U 0.8949
343 MAN 0.8947
344 IND 0.8946
345 HLR 0.8946
346 UNC 0.8943
347 3AB 0.8941
348 O72 0.8941
349 0R1 0.8941
350 HZQ 0.8941
351 MPI 0.8940
352 261 0.8939
353 EV0 0.8939
354 1LQ 0.8939
355 BZI 0.8938
356 GAB 0.8935
357 DPF 0.8934
358 VNJ 0.8934
359 AGK 0.8934
360 495 0.8933
361 IJZ 0.8932
362 APY 0.8931
363 I3A 0.8931
364 7B4 0.8931
365 MT0 0.8931
366 93B 0.8930
367 4AX 0.8930
368 F0J 0.8928
369 3SK 0.8927
370 BZF 0.8925
371 FOT 0.8924
372 3F0 0.8924
373 IP0 0.8924
374 LZ1 0.8923
375 SER 0.8921
376 GIF 0.8920
377 4PW 0.8919
378 4XX 0.8916
379 EQT 0.8915
380 DFU 0.8914
381 24W 0.8913
382 JZ1 0.8913
383 B53 0.8912
384 HFB 0.8911
385 ZWZ 0.8909
386 BCF 0.8909
387 1SQ 0.8907
388 AKH 0.8903
389 3HB 0.8903
390 YHO 0.8903
391 6CS 0.8902
392 JBK 0.8902
393 MEV 0.8902
394 GTQ 0.8898
395 FP1 0.8896
396 HH8 0.8895
397 URQ 0.8894
398 Q6T 0.8892
399 M1A 0.8892
400 B55 0.8892
401 GIV 0.8892
402 CIZ 0.8892
403 2ZV 0.8891
404 54G 0.8891
405 HGW 0.8890
406 MSN 0.8887
407 PY7 0.8886
408 5MK 0.8886
409 DQN 0.8885
410 DEN 0.8885
411 4XH 0.8883
412 UEG 0.8882
413 PAF 0.8882
414 WCE 0.8882
415 150 0.8882
416 V55 0.8880
417 KLW 0.8878
418 2D0 0.8876
419 PXL 0.8876
420 BBF 0.8876
421 39A 0.8874
422 6HQ 0.8874
423 3BZ 0.8873
424 2XX 0.8872
425 F3B 0.8871
426 2H5 0.8870
427 OVV 0.8867
428 DBH 0.8866
429 TMZ 0.8864
430 ADZ 0.8864
431 BZX 0.8864
432 1WG 0.8863
433 9TZ 0.8863
434 N8P 0.8860
435 IDM 0.8859
436 L3Q 0.8857
437 DHK 0.8857
438 3M0 0.8857
439 53C 0.8857
440 6AI 0.8857
441 1GN 0.8855
442 3MG 0.8855
443 LGC 0.8854
444 FE DB1 0.8854
445 67N 0.8854
446 6F0 0.8853
447 HX3 0.8852
448 BRT 0.8851
449 1P3 0.8849
450 ASP 0.8849
451 PYJ 0.8848
452 GRE 0.8847
453 KOJ 0.8847
454 GYE 0.8847
455 PE0 0.8845
456 3DM 0.8843
457 3RK 0.8843
458 8TX 0.8842
459 JZ9 0.8840
460 2CQ 0.8840
461 B2J 0.8839
462 TFU 0.8838
463 51F 0.8837
464 B24 0.8836
465 42C 0.8832
466 SX1 0.8831
467 6M4 0.8831
468 YTB 0.8831
469 3HA 0.8830
470 VAL 0.8828
471 9CL 0.8826
472 URC 0.8825
473 N7P 0.8825
474 ITN 0.8825
475 SHG 0.8817
476 0RW 0.8817
477 F4Z 0.8815
478 KBG 0.8815
479 PCI 0.8814
480 IBF 0.8813
481 5WX 0.8811
482 PFB 0.8809
483 CYS 0.8808
484 42A 0.8805
485 XIX 0.8805
486 MBG 0.8804
487 DMG 0.8803
488 45C 0.8800
489 3OC 0.8797
490 YCP 0.8796
491 3MB 0.8796
492 AZ8 0.8796
493 YSO 0.8795
494 QWW 0.8795
495 YIO 0.8792
496 12B 0.8791
497 LSA 0.8791
498 LMR 0.8790
499 TC7 0.8787
500 25T 0.8787
501 9X7 0.8787
502 MFU 0.8786
503 M5K 0.8786
504 Q24 0.8784
505 BEZ 0.8784
506 BTY 0.8783
507 M6N 0.8781
508 MO8 0.8780
509 5MB 0.8779
510 FDB 0.8778
511 QX2 0.8777
512 OEM 0.8776
513 6M9 0.8775
514 MEW 0.8773
515 5H1 0.8771
516 KIV 0.8771
517 M1Q 0.8770
518 RM1 0.8768
519 AQO 0.8766
520 4HM 0.8766
521 329 0.8762
522 KT7 0.8761
523 X6X 0.8761
524 BEN 0.8760
525 260 0.8760
526 ES9 0.8760
527 LRH 0.8760
528 14O 0.8760
529 4M4 0.8760
530 EUG 0.8759
531 5JL 0.8759
532 2AL 0.8757
533 PA1 0.8756
534 J9W 0.8755
535 LZM 0.8753
536 DAB 0.8752
537 HLZ 0.8752
538 R2B 0.8750
539 5NU 0.8750
540 6LW 0.8745
541 4HC 0.8743
542 HHA 0.8740
543 75K 0.8738
544 5MI 0.8738
545 DIU 0.8736
546 SF9 0.8736
547 F60 0.8736
548 2K4 0.8735
549 KPL 0.8733
550 HQE 0.8733
551 HSE 0.8732
552 THR 0.8729
553 5JQ 0.8729
554 NCA 0.8728
555 GLY PRO 0.8727
556 DTL 0.8727
557 PXY 0.8727
558 25R 0.8727
559 GDE 0.8726
560 CRN 0.8726
561 LG4 0.8724
562 MZW 0.8724
563 270 0.8723
564 LER 0.8722
565 MAK 0.8722
566 11S 0.8721
567 6PC 0.8718
568 NBZ 0.8717
569 AJ2 0.8717
570 FK1 0.8717
571 7VS 0.8715
572 PZA 0.8715
573 PCR 0.8712
574 NIO 0.8711
575 PLQ 0.8709
576 DRL 0.8709
577 6M1 0.8708
578 G2F 0.8707
579 8NY 0.8707
580 H4N 0.8707
581 6JN 0.8706
582 J1Z 0.8702
583 2KT 0.8702
584 7VJ 0.8701
585 I1N 0.8701
586 DA1 0.8700
587 ABE 0.8700
588 TAR 0.8699
589 JFJ 0.8698
590 FPN 0.8696
591 HIU 0.8695
592 TZE 0.8692
593 G5V 0.8691
594 RUU 0.8690
595 FW5 0.8690
596 C5J 0.8690
597 GAF 0.8688
598 MLI 0.8684
599 24B 0.8684
600 32O 0.8679
601 DBJ 0.8678
602 4XV 0.8678
603 MLA 0.8677
604 82I 0.8675
605 BAM 0.8672
606 FRU 0.8671
607 DSN 0.8669
608 5CU 0.8669
609 GOO 0.8665
610 D07 0.8665
611 P92 0.8664
612 4JN 0.8661
613 1LN 0.8659
614 JAE 0.8658
615 4HS 0.8657
616 XAZ 0.8655
617 PBE 0.8654
618 4CH 0.8652
619 VNL 0.8651
620 IFL 0.8650
621 TMH 0.8650
622 M0Q 0.8650
623 4XS 0.8649
624 AX7 0.8649
625 KG7 0.8649
626 QPR 0.8647
627 A13 0.8647
628 FUB 0.8643
629 3IT 0.8642
630 ALO 0.8641
631 2MI 0.8640
632 4M0 0.8639
633 NOY 0.8636
634 GXL 0.8635
635 EDG 0.8633
636 M1H 0.8633
637 FGZ 0.8630
638 M0W 0.8629
639 IOL 0.8629
640 BML 0.8627
641 FA0 0.8625
642 VGL 0.8620
643 ASO 0.8620
644 1AB 0.8619
645 ASN 0.8619
646 QUZ 0.8617
647 PRZ 0.8616
648 PBR 0.8614
649 TH7 0.8614
650 AC0 0.8614
651 BVC 0.8614
652 8H8 0.8612
653 BHA 0.8611
654 FDK 0.8610
655 DGJ 0.8608
656 JBQ 0.8607
657 NVI 0.8607
658 DMJ 0.8603
659 F12 0.8600
660 UNU 0.8599
661 NPY 0.8599
662 EA1 0.8599
663 NSP 0.8599
664 1DH 0.8595
665 DOB 0.8591
666 HUI 0.8590
667 8WT 0.8590
668 QSH 0.8589
669 QBK 0.8588
670 5OB 0.8586
671 HXX 0.8579
672 PBC 0.8573
673 LYL 0.8567
674 UAN 0.8558
675 NTN 0.8557
676 QAT 0.8552
677 1P7 0.8550
678 QSC 0.8545
679 2MN 0.8536
680 SS2 0.8532
681 OHG 0.8528
682 5WY 0.8523
683 FH2 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HDK; Ligand: 13X; 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: 4hdk.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4HDK; Ligand: 13X; 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: 4hdk.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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