Receptor
PDB id Resolution Class Description Source Keywords
2Q3M 1.9 Å EC: 2.8.2.- ENSEMBLE REFINEMENT OF THE PROTEIN CRYSTAL STRUCTURE OF AN A THALIANA PUTATIVE STEROID SULPHOTRANSFERASE ARABIDOPSIS THALIANA ENSEMBLE REFINEMENT REFINEMENT METHODOLOGY DEVELOPMENT STESULPHOTRANSFERASE APO STRUCTURAL GENOMICS PROTEIN STRUCTINITIATIVE PSI CENTER FOR EUKARYOTIC STRUCTURAL GENOMICSTRANSFERASE
Ref.: ENSEMBLE REFINEMENT OF PROTEIN CRYSTAL STRUCTURES: VALIDATION AND APPLICATION. STRUCTURE V. 15 1040 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MLA A:901;
Valid;
none;
submit data
104.061 C3 H4 O4 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Q3M 1.9 Å EC: 2.8.2.- ENSEMBLE REFINEMENT OF THE PROTEIN CRYSTAL STRUCTURE OF AN A THALIANA PUTATIVE STEROID SULPHOTRANSFERASE ARABIDOPSIS THALIANA ENSEMBLE REFINEMENT REFINEMENT METHODOLOGY DEVELOPMENT STESULPHOTRANSFERASE APO STRUCTURAL GENOMICS PROTEIN STRUCTINITIATIVE PSI CENTER FOR EUKARYOTIC STRUCTURAL GENOMICSTRANSFERASE
Ref.: ENSEMBLE REFINEMENT OF PROTEIN CRYSTAL STRUCTURES: VALIDATION AND APPLICATION. STRUCTURE V. 15 1040 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2Q3M - MLA C3 H4 O4 C(C(=O)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 5 families.
1 2Q3M - MLA C3 H4 O4 C(C(=O)O)C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5MEK - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
2 5MEX - SZZ C10 H17 N O9 S2 C=CC/C(=NO....
3 2Q3M - MLA C3 H4 O4 C(C(=O)O)C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MLA; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 MLA 1 1
2 AAE 0.6 0.631579
3 6JN 0.6 0.789474
4 3OH 0.533333 0.619048
5 SIN 0.5 0.722222
6 98J 0.428571 0.608696
7 GUA 0.411765 0.65
8 0L1 0.411765 0.619048
Similar Ligands (3D)
Ligand no: 1; Ligand: MLA; Similar ligands found: 743
No: Ligand Similarity coefficient
1 MLI 1.0000
2 9CL 1.0000
3 C5J 1.0000
4 3HR 1.0000
5 IVA 1.0000
6 MLM 1.0000
7 DMG 1.0000
8 P2D 1.0000
9 3HL 0.9990
10 CEJ 0.9827
11 PRO 0.9815
12 DTL 0.9807
13 MAK 0.9786
14 24T 0.9786
15 HV2 0.9785
16 IPU 0.9779
17 2PC 0.9766
18 DPR 0.9766
19 PYC 0.9744
20 VAL 0.9735
21 3PY 0.9735
22 E60 0.9734
23 ALO 0.9733
24 OXL 0.9732
25 THR 0.9728
26 KIV 0.9722
27 FOA 0.9715
28 BVC 0.9713
29 AOA 0.9712
30 HYN 0.9708
31 CXL 0.9692
32 CYH 0.9692
33 25T 0.9686
34 NMG 0.9680
35 BU4 0.9677
36 HAI 0.9671
37 JBN 0.9671
38 273 0.9661
39 4JU 0.9659
40 BAL 0.9658
41 J1Z 0.9655
42 BUQ 0.9652
43 TFB 0.9651
44 265 0.9646
45 PRS 0.9643
46 IQ0 0.9638
47 MAE 0.9638
48 HX2 0.9632
49 AKB 0.9631
50 S0H 0.9625
51 EGD 0.9624
52 MZ0 0.9624
53 SER 0.9622
54 RP7 0.9620
55 284 0.9616
56 SHF 0.9612
57 HDA 0.9610
58 BMD 0.9609
59 TP5 0.9608
60 SSN 0.9607
61 CHT 0.9604
62 MPD 0.9603
63 IPH 0.9600
64 ABU 0.9598
65 2KT 0.9597
66 LEA 0.9597
67 C21 0.9594
68 FUM 0.9593
69 TZC 0.9592
70 69O 0.9591
71 BUA 0.9591
72 JAB 0.9587
73 2HE 0.9586
74 SAR 0.9584
75 XIX 0.9581
76 HVQ 0.9581
77 V1L 0.9578
78 NVI 0.9577
79 CP 0.9572
80 1AC 0.9571
81 CRS 0.9570
82 4MV 0.9565
83 1DH 0.9564
84 2IM 0.9563
85 IHG 0.9558
86 RCO 0.9554
87 URA 0.9554
88 SMV 0.9553
89 KG7 0.9552
90 DAL 0.9550
91 POA 0.9548
92 L60 0.9547
93 GOL 0.9546
94 SAT 0.9545
95 A2Q 0.9544
96 HPY 0.9543
97 HSE 0.9537
98 192 0.9532
99 HIU 0.9529
100 OXD 0.9526
101 AMC 0.9525
102 3CH 0.9525
103 DXX 0.9524
104 XPO 0.9523
105 TB6 0.9523
106 HUI 0.9521
107 T2C 0.9518
108 H95 0.9518
109 23W 0.9514
110 DCL 0.9512
111 FJO 0.9511
112 DUC 0.9510
113 PLQ 0.9509
114 DGY 0.9508
115 03W 0.9508
116 MSF 0.9507
117 2MH 0.9505
118 PRI 0.9503
119 93B 0.9503
120 7VD 0.9499
121 PAE 0.9496
122 8X3 0.9494
123 7EX 0.9493
124 DSN 0.9483
125 MTG 0.9482
126 PPF 0.9480
127 CYT 0.9474
128 282 0.9474
129 1MR 0.9474
130 LER 0.9474
131 BUB 0.9473
132 JZ5 0.9473
133 3BB 0.9469
134 PYR 0.9469
135 TAU 0.9469
136 MRY 0.9468
137 C2N 0.9468
138 1DU 0.9466
139 LG3 0.9466
140 HGY 0.9462
141 HQE 0.9459
142 ECE 0.9458
143 26D 0.9454
144 XAP 0.9453
145 SYN 0.9451
146 2OP 0.9451
147 LG5 0.9450
148 FPN 0.9449
149 GXE 0.9449
150 BVF 0.9449
151 MBN 0.9447
152 LAC 0.9446
153 HBS 0.9445
154 ABA 0.9441
155 PCT 0.9439
156 BVG 0.9439
157 IDH 0.9437
158 FBJ 0.9436
159 SMB 0.9434
160 ITU 0.9433
161 4AP 0.9429
162 CYS 0.9428
163 ATQ 0.9427
164 GXV 0.9426
165 DA1 0.9426
166 BXO 0.9425
167 OHG 0.9425
168 FPI 0.9425
169 9PO 0.9424
170 4HA 0.9423
171 2EZ 0.9422
172 3AP 0.9422
173 H3M 0.9420
174 PCR 0.9420
175 8GF 0.9419
176 1KA 0.9416
177 FW5 0.9413
178 HVK 0.9413
179 WOT 0.9413
180 HRZ 0.9411
181 MZW 0.9410
182 HBX 0.9408
183 6SP 0.9402
184 2AP 0.9402
185 ALQ 0.9398
186 BAE 0.9398
187 39J 0.9398
188 HCS 0.9397
189 PUT 0.9395
190 PXY 0.9394
191 3ZQ 0.9391
192 A3B 0.9390
193 SLP 0.9387
194 DBB 0.9386
195 ABN 0.9385
196 2RA 0.9384
197 LG4 0.9383
198 PYF 0.9383
199 BAQ 0.9382
200 ETX 0.9381
201 HBR 0.9377
202 P7I 0.9376
203 THE 0.9374
204 DE2 0.9374
205 1CB 0.9373
206 VX 0.9372
207 TAY 0.9372
208 ALA 0.9370
209 HSM 0.9370
210 PYM 0.9368
211 40O 0.9366
212 9X7 0.9365
213 RSF 0.9364
214 4H2 0.9364
215 NBE 0.9363
216 IND 0.9362
217 LZ1 0.9362
218 UY7 0.9361
219 APY 0.9361
220 25R 0.9360
221 GVH 0.9360
222 0R1 0.9359
223 PY7 0.9359
224 AC5 0.9359
225 HGQ 0.9358
226 GBL 0.9357
227 CIG 0.9356
228 BZF 0.9355
229 MPI 0.9354
230 BZI 0.9354
231 OXM 0.9354
232 DCY 0.9353
233 M6W 0.9348
234 FCN 0.9348
235 PG3 0.9347
236 M3T 0.9347
237 9YL 0.9346
238 LGA 0.9345
239 DEN 0.9340
240 BP9 0.9338
241 DAB 0.9332
242 TMT 0.9332
243 NIS 0.9330
244 8CL 0.9328
245 HEW 0.9325
246 HYP 0.9325
247 4JP 0.9322
248 TMZ 0.9320
249 ILE 0.9318
250 BTL 0.9316
251 BEZ 0.9314
252 2HA 0.9314
253 BEN 0.9313
254 ODV 0.9310
255 MB3 0.9309
256 B3R 0.9307
257 IDM 0.9306
258 BML 0.9302
259 PCA 0.9298
260 4CH 0.9297
261 HZP 0.9295
262 285 0.9293
263 XYS 0.9291
264 UYA 0.9291
265 FLA 0.9290
266 COM 0.9289
267 GBD 0.9286
268 0CT 0.9285
269 ICC 0.9285
270 5AC 0.9282
271 IZC 0.9277
272 OXQ 0.9273
273 CAQ 0.9272
274 TF4 0.9272
275 GAG 0.9270
276 YCP 0.9270
277 1SP 0.9269
278 NIO 0.9266
279 6PC 0.9266
280 1DQ 0.9265
281 NAK 0.9264
282 JZ7 0.9261
283 AMT 0.9261
284 PYJ 0.9261
285 54D 0.9260
286 3MT 0.9258
287 ETM 0.9257
288 XYP 0.9257
289 GG6 0.9256
290 NCA 0.9254
291 MTD 0.9252
292 QSC 0.9251
293 FMS 0.9250
294 4HS 0.9248
295 1AB 0.9247
296 YHO 0.9247
297 JZ9 0.9244
298 HHN 0.9243
299 WTZ 0.9242
300 BAM 0.9242
301 R2B 0.9241
302 EDG 0.9240
303 60P 0.9238
304 4JN 0.9236
305 XBT 0.9232
306 TTO 0.9232
307 NVA 0.9230
308 MEU 0.9229
309 LDU 0.9229
310 NBZ 0.9227
311 A8C 0.9225
312 3GR 0.9224
313 4XX 0.9222
314 LLQ 0.9219
315 OXE 0.9219
316 B24 0.9218
317 OPE 0.9217
318 OAA 0.9215
319 UNU 0.9215
320 ZBT 0.9215
321 TFS 0.9212
322 FPY 0.9211
323 PZA 0.9211
324 9SB 0.9211
325 QFH 0.9211
326 HHQ 0.9210
327 ETF 0.9209
328 TZL 0.9207
329 HY3 0.9206
330 ISU 0.9205
331 93Q 0.9204
332 L89 0.9200
333 VGL 0.9199
334 1AN 0.9199
335 1PT 0.9198
336 JZ0 0.9198
337 GLY ALA 0.9196
338 PE9 0.9192
339 23B 0.9191
340 VAH 0.9190
341 8LG 0.9190
342 TH0 0.9187
343 MZY 0.9187
344 PGA 0.9184
345 NXA 0.9183
346 MMU 0.9183
347 MRZ 0.9180
348 76X 0.9179
349 280 0.9178
350 SS2 0.9177
351 TDR 0.9175
352 NTN 0.9174
353 BEW 0.9174
354 URF 0.9173
355 FP2 0.9172
356 MLT 0.9171
357 TEO 0.9171
358 DTU 0.9171
359 92Z 0.9170
360 2AF 0.9168
361 4MZ 0.9166
362 A20 0.9160
363 3TR 0.9159
364 14J 0.9155
365 CRN 0.9153
366 SGL 0.9152
367 5MP 0.9151
368 BUO 0.9149
369 PAH 0.9147
370 OK7 0.9146
371 2MZ 0.9145
372 2CH 0.9144
373 PIH 0.9143
374 MR3 0.9139
375 HOW 0.9139
376 AC0 0.9136
377 HGW 0.9135
378 4HO 0.9134
379 NBN 0.9134
380 PIS 0.9131
381 IOL 0.9129
382 275 0.9129
383 1MZ 0.9126
384 AML 0.9126
385 M58 0.9120
386 4DX 0.9120
387 XRG 0.9120
388 XBZ 0.9120
389 NK 0.9116
390 2AI 0.9116
391 LMR 0.9115
392 HTS 0.9114
393 DTI 0.9112
394 DSS 0.9112
395 XYL 0.9112
396 RB5 0.9112
397 KSW 0.9111
398 IT2 0.9109
399 ITN 0.9108
400 1MC 0.9106
401 HY1 0.9106
402 UGC 0.9106
403 3SS 0.9106
404 PBC 0.9102
405 7WG 0.9102
406 SS1 0.9101
407 4ZE 0.9100
408 2RH 0.9099
409 WBU 0.9098
410 MWM 0.9098
411 CSS 0.9098
412 40E 0.9097
413 FQI 0.9094
414 MCT 0.9093
415 AHR 0.9091
416 2AC 0.9087
417 JZ6 0.9085
418 34A 0.9085
419 PPV 0.9084
420 MMZ 0.9081
421 IOM 0.9080
422 EFS 0.9078
423 5UC 0.9078
424 3MC 0.9074
425 3CL 0.9074
426 CMS 0.9074
427 HSL 0.9073
428 YAN 0.9071
429 PYD 0.9069
430 ICP 0.9069
431 2MP 0.9068
432 2YU 0.9067
433 XYD 0.9065
434 2DR 0.9064
435 R8A 0.9063
436 HBA 0.9061
437 R1X 0.9060
438 PYG 0.9059
439 JYD 0.9059
440 LEU 0.9058
441 IUR 0.9058
442 6X8 0.9055
443 5Y9 0.9054
444 DAS 0.9054
445 5KX 0.9053
446 BNS 0.9053
447 KPL 0.9052
448 TM7 0.9052
449 LXC 0.9051
450 ASN 0.9050
451 2K4 0.9049
452 IMR 0.9048
453 BZX 0.9048
454 JZ2 0.9048
455 3ZS 0.9043
456 CRD 0.9043
457 D2P 0.9042
458 286 0.9042
459 COI 0.9040
460 ASP 0.9040
461 5H1 0.9039
462 CIZ 0.9038
463 L3Q 0.9038
464 RSO 0.9036
465 4CL 0.9034
466 EHM 0.9034
467 938 0.9033
468 C2A 0.9033
469 278 0.9032
470 47J 0.9029
471 DYA 0.9029
472 HE2 0.9029
473 14O 0.9028
474 4AX 0.9024
475 9A7 0.9023
476 POP 0.9022
477 5MI 0.9019
478 4JJ 0.9018
479 2PN 0.9017
480 FBA 0.9016
481 SPA 0.9015
482 13D 0.9015
483 4VP 0.9013
484 6AI 0.9011
485 5MB 0.9011
486 F60 0.9011
487 TZE 0.9009
488 JZ3 0.9009
489 43M 0.9008
490 HT4 0.9008
491 BYZ 0.9008
492 HYA 0.9004
493 51F 0.9004
494 NCM 0.9004
495 A1U 0.9001
496 DMI 0.8999
497 PHB 0.8999
498 FAN 0.8996
499 FLM 0.8994
500 GMN 0.8992
501 27Y 0.8992
502 RBL 0.8991
503 3FA 0.8991
504 2C9 0.8991
505 FFP 0.8990
506 TAR 0.8989
507 HLT 0.8989
508 9A4 0.8989
509 PAF 0.8988
510 3MH 0.8987
511 MBD 0.8986
512 XUL 0.8983
513 4JL 0.8982
514 5JC 0.8980
515 GLV 0.8978
516 4JO 0.8976
517 QOS 0.8974
518 HLR 0.8974
519 5MH 0.8973
520 9TY 0.8972
521 MWJ 0.8972
522 1XX 0.8970
523 VSO 0.8969
524 2MY 0.8968
525 Z6J 0.8968
526 PXO 0.8968
527 XLS 0.8967
528 GLY 0.8965
529 BR9 0.8965
530 4SD 0.8965
531 ES9 0.8963
532 9EW 0.8957
533 PKU 0.8956
534 MZG 0.8956
535 MMQ 0.8955
536 ICN 0.8951
537 URP 0.8950
538 ES3 0.8948
539 JZ1 0.8948
540 JAE 0.8948
541 0TR 0.8947
542 11S 0.8946
543 FAH 0.8944
544 DMV 0.8942
545 HIO 0.8942
546 GOA 0.8942
547 0R0 0.8940
548 ARB 0.8939
549 0RW 0.8938
550 3CE 0.8938
551 6M4 0.8935
552 IFM 0.8935
553 RIB 0.8931
554 AKR 0.8931
555 TLA 0.8930
556 PYZ 0.8928
557 AGK 0.8927
558 6MH 0.8926
559 NIE 0.8926
560 7CZ 0.8925
561 OXZ 0.8923
562 PPI 0.8919
563 H4N 0.8917
564 2CM 0.8917
565 FK1 0.8915
566 F05 0.8914
567 M2H 0.8911
568 ISZ 0.8904
569 AX7 0.8902
570 270 0.8902
571 GIF 0.8893
572 AZF 0.8886
573 1DW 0.8884
574 0MK 0.8877
575 FUL 0.8876
576 8NY 0.8875
577 QUZ 0.8873
578 HSW 0.8870
579 6M9 0.8870
580 1DV 0.8868
581 TLD 0.8868
582 2MI 0.8863
583 PEL 0.8863
584 SRT 0.8858
585 SVN 0.8857
586 O7U 0.8856
587 ABV 0.8855
588 RIP 0.8855
589 CFI 0.8855
590 P92 0.8854
591 DUB 0.8854
592 Y8I 0.8851
593 FEH 0.8849
594 2CO 0.8848
595 NPO 0.8847
596 MET 0.8846
597 64K 0.8846
598 4JM 0.8844
599 4CS 0.8843
600 XM0 0.8842
601 BHO 0.8839
602 NMU 0.8834
603 CXF 0.8834
604 NIZ 0.8834
605 TM4 0.8830
606 GLU 0.8830
607 3Q7 0.8826
608 FUC 0.8823
609 F3V 0.8821
610 CNH 0.8821
611 FCA 0.8819
612 C2B 0.8817
613 PM6 0.8817
614 MXN 0.8811
615 SNE 0.8809
616 2XX 0.8809
617 NPY 0.8808
618 TAN 0.8806
619 HVB 0.8804
620 URQ 0.8803
621 PBE 0.8803
622 ARA 0.8803
623 B20 0.8800
624 9X6 0.8798
625 ADE 0.8798
626 DFU 0.8797
627 F50 0.8792
628 ICF 0.8791
629 DFB 0.8786
630 717 0.8784
631 271 0.8782
632 BNZ 0.8781
633 2CK 0.8779
634 BP1 0.8775
635 4SV 0.8773
636 HAE 0.8772
637 3V4 0.8772
638 3OC 0.8772
639 FSG 0.8769
640 CEE 0.8768
641 34V 0.8768
642 MGX 0.8764
643 F9P 0.8762
644 FUF 0.8759
645 JBE 0.8758
646 FBM 0.8758
647 2A1 0.8758
648 61G 0.8757
649 SAL 0.8757
650 R8S 0.8757
651 SPV 0.8756
652 RUU 0.8753
653 23A 0.8753
654 PEA 0.8751
655 TMH 0.8749
656 H8N 0.8747
657 10L 0.8746
658 ES4 0.8744
659 R3W 0.8743
660 4XR 0.8743
661 0PY 0.8743
662 3U4 0.8739
663 13P 0.8739
664 MDN 0.8736
665 KOJ 0.8736
666 YTB 0.8735
667 JKE 0.8735
668 GLY GLY 0.8735
669 PHZ 0.8733
670 GLL 0.8732
671 3NT 0.8731
672 FYU 0.8730
673 BE2 0.8729
674 5HN 0.8729
675 HPA 0.8727
676 ORN 0.8723
677 2AS 0.8722
678 Z82 0.8722
679 HMH 0.8721
680 AGU 0.8719
681 NHY 0.8717
682 6MP 0.8716
683 ZZT 0.8716
684 94N 0.8716
685 1WD 0.8715
686 ABE 0.8715
687 8GC 0.8714
688 1DJ 0.8712
689 TSZ 0.8706
690 24B 0.8706
691 8H8 0.8706
692 P1R 0.8703
693 H76 0.8703
694 BBU 0.8703
695 BXA 0.8701
696 7WA 0.8701
697 MNN 0.8700
698 7N0 0.8695
699 TH7 0.8694
700 3HB 0.8693
701 150 0.8688
702 GAB 0.8686
703 3AB 0.8686
704 ATO 0.8683
705 NMJ 0.8679
706 NSP 0.8678
707 2CQ 0.8678
708 7WV 0.8677
709 13X 0.8677
710 ES6 0.8672
711 PAB 0.8671
712 HMU 0.8670
713 1BP 0.8668
714 DQY 0.8668
715 3SK 0.8666
716 4ZC 0.8665
717 3XX 0.8661
718 3Z7 0.8661
719 MUC 0.8660
720 WCE 0.8656
721 FUB 0.8646
722 HBD 0.8645
723 7HP 0.8641
724 2ZX 0.8640
725 5ZE 0.8634
726 1Y6 0.8631
727 PBZ 0.8630
728 53C 0.8626
729 KYD 0.8624
730 PMB 0.8622
731 TB0 0.8619
732 6UA 0.8611
733 WDL 0.8609
734 VNJ 0.8605
735 PEP 0.8603
736 3AY 0.8603
737 BRP 0.8603
738 GLC 0.8595
739 AX2 0.8589
740 FB2 0.8574
741 6HQ 0.8565
742 TPA 0.8556
743 BR8 0.8532
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Q3M; Ligand: MLA; 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: 2q3m.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2Q3M; Ligand: MLA; 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: 2q3m.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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