Receptor
PDB id Resolution Class Description Source Keywords
4P05 2.05 Å EC: 2.8.2.22 BACTERIAL ARYLSULFATE SULFOTRANSFERASE (ASST) H436N MUTANT W NITROPHENYL SULFATE (PNS) IN THE ACTIVE SITE ESCHERICHIA COLI CFT073 SULFOTRANSFERASE BETA PROPELLER ACTIVE SITE MUTANT TRANSF
Ref.: STRUCTURAL AND MECHANISTIC INSIGHTS INTO THE PAPS-INDEPENDENT SULFOTRANSFER CATALYZED BY BACTERI SULFOTRANSFERASE AND THE ROLE OF THE DSBL/DSBL SYST FOLDING. BIOCHEMISTRY V. 53 1870 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:602;
B:603;
A:602;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
4NS A:601;
B:601;
 Valid;
Valid;
 none;
none;
 submit data
219.172 C6 H5 N O6 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4P05 2.05 Å EC: 2.8.2.22 BACTERIAL ARYLSULFATE SULFOTRANSFERASE (ASST) H436N MUTANT W NITROPHENYL SULFATE (PNS) IN THE ACTIVE SITE ESCHERICHIA COLI CFT073 SULFOTRANSFERASE BETA PROPELLER ACTIVE SITE MUTANT TRANSF
Ref.: STRUCTURAL AND MECHANISTIC INSIGHTS INTO THE PAPS-INDEPENDENT SULFOTRANSFER CATALYZED BY BACTERI SULFOTRANSFERASE AND THE ROLE OF THE DSBL/DSBL SYST FOLDING. BIOCHEMISTRY V. 53 1870 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4P06 - MUX C10 H8 O6 S CC1=CC(=O)....
2 4P05 - 4NS C6 H5 N O6 S c1cc(ccc1[....
3 3ETS - 4MU C10 H8 O3 CC1=CC(=O)....
4 3ETT - NPO C6 H5 N O3 c1cc(ccc1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4P06 - MUX C10 H8 O6 S CC1=CC(=O)....
2 4P05 - 4NS C6 H5 N O6 S c1cc(ccc1[....
3 3ETS - 4MU C10 H8 O3 CC1=CC(=O)....
4 3ETT - NPO C6 H5 N O3 c1cc(ccc1[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4P06 - MUX C10 H8 O6 S CC1=CC(=O)....
2 4P05 - 4NS C6 H5 N O6 S c1cc(ccc1[....
3 3ETS - 4MU C10 H8 O3 CC1=CC(=O)....
4 3ETT - NPO C6 H5 N O3 c1cc(ccc1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4NS; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 4NS 1 1
2 4NP 0.487179 0.76
3 B4N 0.463415 0.730769
4 PNP 0.452381 0.76
5 K4V 0.439024 0.66
6 NPO 0.416667 0.659574
7 CSN 0.413043 0.903846
Similar Ligands (3D)
Ligand no: 1; Ligand: 4NS; Similar ligands found: 608
No: Ligand Similarity coefficient
1 4MB 0.9922
2 2O8 0.9622
3 UA5 0.9613
4 BL0 0.9609
5 0F3 0.9587
6 88L 0.9546
7 AAN 0.9508
8 657 0.9472
9 PPN 0.9444
10 RNO 0.9434
11 3VX 0.9410
12 SNO 0.9406
13 GWM 0.9389
14 1FD 0.9374
15 EUH 0.9360
16 HNT 0.9355
17 9NB 0.9353
18 EYV 0.9331
19 54Z 0.9303
20 3VS 0.9296
21 S0E 0.9292
22 5DL 0.9280
23 4NZ 0.9278
24 6KT 0.9270
25 B41 0.9259
26 SYE 0.9259
27 P9E 0.9247
28 GO2 0.9241
29 4I8 0.9238
30 LR8 0.9238
31 SKF 0.9233
32 2FX 0.9229
33 7O4 0.9217
34 BQ2 0.9215
35 MP5 0.9214
36 AZM 0.9214
37 N4E 0.9212
38 N91 0.9212
39 QIV 0.9209
40 1OS 0.9207
41 363 0.9206
42 EUE 0.9196
43 XCG 0.9192
44 4CM 0.9190
45 3XR 0.9188
46 5DS 0.9183
47 MAJ 0.9181
48 8U3 0.9172
49 VC3 0.9169
50 1A5 0.9167
51 EYJ 0.9166
52 5GT 0.9166
53 EVF 0.9164
54 7N8 0.9162
55 FBF 0.9162
56 TMG 0.9158
57 ST3 0.9155
58 YI6 0.9154
59 AM4 0.9153
60 LR5 0.9152
61 DEZ 0.9152
62 AES 0.9151
63 I2E 0.9148
64 3AE 0.9147
65 JCZ 0.9147
66 3VQ 0.9143
67 N1E 0.9139
68 3W8 0.9129
69 4AF 0.9120
70 RES 0.9118
71 Y3L 0.9116
72 5RP 0.9113
73 MZM 0.9112
74 FER 0.9112
75 A7N 0.9110
76 5GV 0.9106
77 IOS 0.9106
78 SSC 0.9105
79 4BX 0.9100
80 DEW 0.9097
81 S7G 0.9093
82 E4P 0.9093
83 ST2 0.9088
84 PNZ 0.9087
85 LQ2 0.9085
86 S7J 0.9083
87 Z13 0.9081
88 428 0.9076
89 TYL 0.9071
90 0JD 0.9067
91 I3E 0.9065
92 2P3 0.9064
93 0A1 0.9059
94 9FH 0.9056
95 8V8 0.9056
96 R5P 0.9053
97 IAC 0.9051
98 ODK 0.9047
99 AEG 0.9046
100 3W3 0.9044
101 3W6 0.9044
102 14N 0.9043
103 ENO 0.9042
104 JB8 0.9037
105 ZON 0.9036
106 ZZA 0.9035
107 DVQ 0.9035
108 535 0.9035
109 8NB 0.9032
110 ATX 0.9031
111 G14 0.9031
112 IOP 0.9030
113 1PS 0.9030
114 OW7 0.9027
115 3N1 0.9025
116 2QC 0.9024
117 HPP 0.9024
118 KLE 0.9023
119 MSR 0.9023
120 6N4 0.9022
121 F4K 0.9019
122 MD6 0.9019
123 NAG 0.9017
124 M4S 0.9015
125 8EU 0.9007
126 E5X 0.9006
127 PLP 0.9004
128 6C5 0.9003
129 ZEC 0.9002
130 4BY 0.9001
131 TSR 0.9000
132 4BL 0.8995
133 86L 0.8991
134 5LD 0.8990
135 7MW 0.8989
136 TYE 0.8987
137 DDU 0.8987
138 36E 0.8986
139 DER 0.8985
140 JDN 0.8985
141 1F1 0.8984
142 TYR 0.8984
143 9BF 0.8984
144 36M 0.8982
145 ALX 0.8980
146 NAL 0.8980
147 NK5 0.8978
148 PQZ 0.8977
149 PPT 0.8976
150 DTY 0.8975
151 N2M 0.8975
152 DHY 0.8975
153 JBZ 0.8975
154 6FZ 0.8973
155 1FE 0.8972
156 4HP 0.8972
157 6FB 0.8971
158 F02 0.8968
159 CFA 0.8967
160 E3X 0.8965
161 DXP 0.8965
162 QME 0.8964
163 94W 0.8964
164 3ZB 0.8962
165 D1G 0.8960
166 DHC 0.8959
167 A7H 0.8954
168 JMG 0.8953
169 5H6 0.8950
170 8D6 0.8949
171 9ZE 0.8948
172 4JE 0.8947
173 PQM 0.8945
174 HC4 0.8944
175 15N 0.8941
176 FZ0 0.8941
177 E1T 0.8941
178 STX 0.8941
179 4Z9 0.8938
180 TRP 0.8938
181 LGT 0.8937
182 ZYX 0.8937
183 GJP 0.8937
184 K82 0.8936
185 6SD 0.8936
186 P81 0.8936
187 1EB 0.8930
188 JAW 0.8928
189 6C9 0.8928
190 EN1 0.8928
191 LZ5 0.8926
192 A5E 0.8926
193 U7E 0.8926
194 BPN 0.8925
195 AJ1 0.8923
196 WV7 0.8923
197 PPY 0.8922
198 K97 0.8922
199 K7H 0.8921
200 4BZ 0.8920
201 HSA 0.8920
202 LVD 0.8918
203 HSX 0.8918
204 DJN 0.8918
205 6NT 0.8916
206 EV2 0.8916
207 AJG 0.8916
208 3EB 0.8915
209 KMY 0.8913
210 C82 0.8913
211 7FU 0.8912
212 QBP 0.8909
213 ANN 0.8909
214 0HN 0.8909
215 PUE 0.8907
216 M78 0.8905
217 JAH 0.8902
218 PLP PMP 0.8900
219 IQ5 0.8899
220 K3D 0.8899
221 NPX 0.8898
222 NOK 0.8897
223 AMH 0.8895
224 RKV 0.8895
225 PLR 0.8895
226 4NM 0.8894
227 APS 0.8893
228 BZ2 0.8892
229 2ZM 0.8892
230 5LA 0.8891
231 CWJ 0.8890
232 KBZ 0.8890
233 SLS 0.8890
234 BVA 0.8889
235 NFM 0.8889
236 PFF 0.8888
237 4JC 0.8888
238 9VQ 0.8887
239 DTR 0.8887
240 FZM 0.8887
241 HJ7 0.8886
242 F4E 0.8886
243 PH3 0.8884
244 EYY 0.8882
245 0NX 0.8882
246 259 0.8882
247 DAH 0.8877
248 LTN 0.8877
249 IYR 0.8876
250 OQC 0.8875
251 L1O 0.8873
252 G6P 0.8873
253 0HO 0.8873
254 80G 0.8869
255 YIE 0.8868
256 BZJ 0.8868
257 SDF 0.8867
258 2O6 0.8865
259 4XF 0.8863
260 3R4 0.8862
261 A5P 0.8860
262 5TO 0.8860
263 1L5 0.8860
264 ABF 0.8858
265 R7T 0.8858
266 GVY 0.8857
267 X0U 0.8857
268 CPZ 0.8856
269 RD4 0.8856
270 PQS 0.8855
271 EE8 0.8855
272 OOG 0.8855
273 MS0 0.8853
274 VD9 0.8853
275 OHJ 0.8852
276 S0D 0.8851
277 ARP 0.8851
278 6P3 0.8851
279 CTE 0.8851
280 J38 0.8849
281 KLV 0.8848
282 5OO 0.8847
283 4NB 0.8845
284 S8G 0.8844
285 3VW 0.8844
286 M28 0.8843
287 A5Q 0.8842
288 J1K 0.8841
289 5O6 0.8840
290 ESX 0.8839
291 0UL 0.8838
292 M5H 0.8838
293 833 0.8837
294 C53 0.8834
295 JA5 0.8834
296 YPN 0.8833
297 5WN 0.8833
298 HBI 0.8832
299 H2B 0.8832
300 XI7 0.8832
301 5TZ 0.8832
302 PHE 0.8832
303 1X4 0.8830
304 HHH 0.8829
305 RA7 0.8829
306 5SP 0.8829
307 6HO 0.8827
308 12T 0.8826
309 E7S 0.8826
310 NDG 0.8825
311 36Y 0.8824
312 GNR 0.8824
313 HXY 0.8824
314 R9J 0.8823
315 6FG 0.8823
316 6NI 0.8821
317 MUX 0.8820
318 AHC 0.8820
319 SJK 0.8820
320 FWD 0.8819
321 549 0.8819
322 ZIQ 0.8816
323 JGY 0.8816
324 ALE 0.8815
325 3C4 0.8811
326 J6W 0.8811
327 HNL 0.8811
328 HNK 0.8810
329 S7A 0.8808
330 9R5 0.8808
331 HCI 0.8807
332 HWD 0.8806
333 3A9 0.8805
334 S0W 0.8804
335 TZF 0.8804
336 P80 0.8804
337 S7D 0.8803
338 AN3 0.8801
339 FHC 0.8801
340 BG6 0.8801
341 NGA 0.8801
342 8NX 0.8800
343 4TB 0.8800
344 UNJ 0.8799
345 SG3 0.8799
346 FTV 0.8799
347 SNU 0.8798
348 CS2 0.8796
349 L14 0.8794
350 3NY 0.8794
351 848 0.8793
352 GO8 0.8789
353 27B 0.8787
354 ZHA 0.8786
355 4BF 0.8785
356 8CC 0.8783
357 6ZX 0.8783
358 KLS 0.8783
359 FQX 0.8782
360 TYC 0.8779
361 BP7 0.8779
362 A2G 0.8778
363 PZM 0.8777
364 2D2 0.8777
365 JOV 0.8777
366 YOF 0.8777
367 KF5 0.8776
368 4TU 0.8775
369 5E5 0.8774
370 M4N 0.8774
371 ESP 0.8772
372 X48 0.8772
373 MKN 0.8772
374 Q06 0.8771
375 5NI 0.8769
376 CC5 0.8767
377 61M 0.8767
378 S24 0.8766
379 PRO GLY 0.8766
380 KYA 0.8766
381 YRL 0.8765
382 D2G 0.8765
383 MQG 0.8765
384 2JX 0.8761
385 5SJ 0.8759
386 SWX 0.8758
387 2HU 0.8757
388 PO6 0.8756
389 BWD 0.8755
390 92G 0.8755
391 CWD 0.8754
392 6MW 0.8753
393 FF2 0.8753
394 2HC 0.8752
395 9UL 0.8752
396 FYR 0.8752
397 2BX 0.8751
398 P93 0.8751
399 TID 0.8751
400 56D 0.8750
401 MTL 0.8750
402 0SY 0.8749
403 KYN 0.8748
404 5TY 0.8747
405 4RU 0.8746
406 1HN 0.8745
407 DZA 0.8744
408 L1T 0.8744
409 492 0.8743
410 YZM 0.8742
411 G1P 0.8740
412 78Y 0.8740
413 78U 0.8738
414 S8A 0.8738
415 PBA 0.8738
416 AEF 0.8737
417 E0O 0.8737
418 4WL 0.8737
419 L15 0.8736
420 QMR 0.8735
421 BNX 0.8735
422 4FA 0.8735
423 SQV 0.8733
424 FOM 0.8733
425 IPE 0.8732
426 N7I 0.8732
427 HNM 0.8731
428 W81 0.8729
429 5B2 0.8728
430 1Z6 0.8728
431 RP3 0.8728
432 ABI 0.8727
433 DCZ 0.8724
434 4HB 0.8724
435 9KZ 0.8723
436 TCA 0.8722
437 6C4 0.8721
438 1OT 0.8721
439 V1T 0.8721
440 2K8 0.8720
441 BGP 0.8719
442 THA 0.8719
443 0FR 0.8717
444 4AU 0.8717
445 8WO 0.8716
446 J9N 0.8716
447 PRL 0.8714
448 PMP 0.8711
449 TCR 0.8711
450 DRG 0.8711
451 QMS 0.8711
452 7QD 0.8711
453 NFA 0.8710
454 EQW 0.8710
455 ISC 0.8710
456 27K 0.8709
457 GHQ 0.8709
458 2GQ 0.8709
459 DUR 0.8709
460 CXH 0.8706
461 IWD 0.8705
462 C1M 0.8705
463 LEL 0.8704
464 5AD 0.8704
465 1KN 0.8703
466 ICB 0.8702
467 YF3 0.8702
468 TZP 0.8701
469 ANF 0.8701
470 4LV 0.8699
471 6DH 0.8698
472 EXD 0.8697
473 0GA 0.8695
474 RSV 0.8695
475 D9Z 0.8694
476 4FF 0.8693
477 4CN 0.8693
478 EAT 0.8691
479 7AP 0.8690
480 HBO 0.8690
481 ODO 0.8689
482 FCD 0.8689
483 RCV 0.8689
484 8XL 0.8689
485 DBS 0.8689
486 11X 0.8687
487 BZQ 0.8685
488 QLI 0.8684
489 52F 0.8683
490 VFG 0.8682
491 ZRK 0.8681
492 GLP 0.8680
493 N2I 0.8680
494 OTR 0.8678
495 1M2 0.8674
496 W23 0.8674
497 0OK 0.8674
498 TXW 0.8671
499 KTJ 0.8671
500 3QV 0.8670
501 YZ9 0.8669
502 GDL 0.8667
503 HX4 0.8667
504 BIO 0.8665
505 AHN 0.8665
506 H4B 0.8663
507 AA 0.8663
508 N9J 0.8663
509 3XH 0.8659
510 9FL 0.8659
511 YE6 0.8658
512 GAE 0.8657
513 SOJ 0.8657
514 68B 0.8655
515 HHS 0.8655
516 BSA 0.8655
517 TGX 0.8651
518 BGU 0.8651
519 X04 0.8649
520 VM1 0.8648
521 TJM 0.8647
522 RYV 0.8646
523 MMS 0.8646
524 LDP 0.8645
525 AMS 0.8644
526 K80 0.8641
527 LO1 0.8637
528 4LW 0.8636
529 DED 0.8635
530 2KA 0.8635
531 50C 0.8634
532 ZYQ 0.8634
533 FPL 0.8631
534 GVA 0.8631
535 LL1 0.8631
536 GC2 0.8631
537 LDC 0.8629
538 KTW 0.8627
539 7EH 0.8626
540 2BG 0.8625
541 NPS 0.8625
542 0ON 0.8624
543 0FK 0.8623
544 5XC 0.8620
545 8ZE 0.8620
546 OCZ 0.8618
547 3IP 0.8617
548 HNH 0.8616
549 92P 0.8616
550 T1N 0.8615
551 MR1 0.8615
552 Y0V 0.8614
553 NIY 0.8613
554 54E 0.8613
555 KDG 0.8612
556 LNR 0.8611
557 FMQ 0.8611
558 SRO 0.8608
559 CHQ 0.8604
560 PBN 0.8604
561 XRS 0.8603
562 TSU 0.8603
563 2PK 0.8602
564 RBJ 0.8600
565 3L1 0.8600
566 GF4 0.8600
567 A5H 0.8598
568 0J5 0.8591
569 E79 0.8591
570 GF1 0.8590
571 4JQ 0.8588
572 6C8 0.8588
573 NLA 0.8588
574 STT 0.8587
575 PXP 0.8587
576 4FE 0.8585
577 R9Y 0.8584
578 PTR 0.8580
579 MNP 0.8579
580 14Z 0.8575
581 EWG 0.8575
582 OLU 0.8574
583 SOR 0.8574
584 9FE 0.8572
585 4SX 0.8571
586 ITE 0.8570
587 AMR 0.8568
588 5TT 0.8568
589 2PV 0.8568
590 K48 0.8567
591 PZP 0.8565
592 1A7 0.8565
593 SN4 0.8564
594 15E 0.8563
595 HRM 0.8562
596 HFA 0.8560
597 GB5 0.8554
598 VGS 0.8554
599 B1J 0.8550
600 42J 0.8548
601 PIQ 0.8546
602 M4E 0.8542
603 ZSP 0.8542
604 5V7 0.8541
605 PJW 0.8539
606 0OL 0.8534
607 TT4 0.8532
608 5F8 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4P05; Ligand: 4NS; 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: 4p05.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4P05; Ligand: 4NS; 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: 4p05.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4P05; Ligand: 4NS; 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: 4p05.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4P05; Ligand: 4NS; 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: 4p05.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4P05; Ligand: 4NS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4p05.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4P05; Ligand: 4NS; 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: 4p05.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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