Receptor
PDB id Resolution Class Description Source Keywords
3EPO 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CAULOBACTER CRESCENTUS THIC COMPLEXED W CAULOBACTER CRESCENTUS ALPHA-BETA BARREL SAM SUPERFAMILY THIAMINE BIOSYNTHESIS BIOSYNTHETIC PROTEIN
Ref.: RECONSTITUTION OF THIC IN THIAMINE PYRIMIDINE BIOSY EXPANDS THE RADICAL SAM SUPERFAMILY NAT.CHEM.BIOL. V. 4 758 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MP5 A:1001;
B:1002;
 Valid;
Valid;
 none;
none;
 submit data
219.135 C6 H10 N3 O4 P Cc1nc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3EPO 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CAULOBACTER CRESCENTUS THIC COMPLEXED W CAULOBACTER CRESCENTUS ALPHA-BETA BARREL SAM SUPERFAMILY THIAMINE BIOSYNTHESIS BIOSYNTHETIC PROTEIN
Ref.: RECONSTITUTION OF THIC IN THIAMINE PYRIMIDINE BIOSY EXPANDS THE RADICAL SAM SUPERFAMILY NAT.CHEM.BIOL. V. 4 758 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3EPO - MP5 C6 H10 N3 O4 P Cc1ncc(c(n....
2 3EPN - IRN C8 H13 N2 O7 P c1cn(cn1)[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3EPO - MP5 C6 H10 N3 O4 P Cc1ncc(c(n....
2 3EPN - IRN C8 H13 N2 O7 P c1cn(cn1)[....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4S27 - MET C5 H11 N O2 S CSCC[C@@H]....
2 4S25 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 4S28 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
4 4S26 - IRN C8 H13 N2 O7 P c1cn(cn1)[....
5 4S29 - IRN C8 H13 N2 O7 P c1cn(cn1)[....
6 3EPO - MP5 C6 H10 N3 O4 P Cc1ncc(c(n....
7 3EPN - IRN C8 H13 N2 O7 P c1cn(cn1)[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MP5; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 MP5 1 1
2 HMH 0.511111 0.686275
3 TPS 0.449275 0.705882
4 PMP 0.438596 0.728814
5 TPU 0.430556 0.7
6 PLR 0.425926 0.678571
7 TPW 0.424658 0.723077
8 DPX 0.424658 0.705882
9 G8G 0.418919 0.661972
10 TZD 0.413333 0.631579
11 FQP 0.409836 0.872727
12 PYI 0.407895 0.712121
13 TPP 0.407895 0.676056
14 PLP 0.403509 0.666667
15 8EL 0.402597 0.64
16 8EO 0.402597 0.64
17 8FL 0.402597 0.64
Similar Ligands (3D)
Ligand no: 1; Ligand: MP5; Similar ligands found: 651
No: Ligand Similarity coefficient
1 ZEC 0.9734
2 STT 0.9578
3 YF3 0.9556
4 EVF 0.9517
5 IOS 0.9445
6 A6P 0.9437
7 CFA 0.9437
8 5OO 0.9436
9 PXP 0.9430
10 GLP 0.9402
11 HC4 0.9397
12 GWM 0.9388
13 G6P 0.9360
14 S24 0.9356
15 EUE 0.9350
16 8U3 0.9341
17 P81 0.9341
18 HPP 0.9337
19 X04 0.9325
20 ABF 0.9318
21 BG6 0.9309
22 3ZB 0.9298
23 NFM 0.9296
24 P7Y 0.9295
25 ZON 0.9293
26 AHC 0.9292
27 F90 0.9289
28 9BF 0.9286
29 QMS 0.9284
30 PNP 0.9271
31 SBK 0.9269
32 5WN 0.9266
33 36E 0.9266
34 SYE 0.9265
35 F06 0.9260
36 PZP 0.9254
37 IOP 0.9252
38 3LJ 0.9250
39 B41 0.9249
40 SKF 0.9247
41 HMS 0.9243
42 M3Q 0.9234
43 S0W 0.9234
44 ESX 0.9231
45 4BY 0.9222
46 HWD 0.9218
47 IAC 0.9214
48 4NS 0.9214
49 EYV 0.9213
50 PLP PMP 0.9211
51 AMR 0.9209
52 MAJ 0.9198
53 MES 0.9198
54 F52 0.9195
55 P9E 0.9195
56 DHC 0.9194
57 CH8 0.9192
58 UA5 0.9190
59 4NP 0.9190
60 TSR 0.9190
61 EUH 0.9189
62 4R1 0.9189
63 61M 0.9187
64 ENO 0.9186
65 ARP 0.9186
66 XCG 0.9184
67 4HP 0.9183
68 4MB 0.9181
69 NAG 0.9180
70 TRP 0.9179
71 TYR 0.9177
72 657 0.9174
73 BGP 0.9172
74 ESP 0.9172
75 88L 0.9171
76 E4P 0.9171
77 ICB 0.9166
78 MJ5 0.9165
79 HXY 0.9155
80 I2E 0.9145
81 AM4 0.9145
82 TCA 0.9144
83 FWD 0.9143
84 2HC 0.9142
85 N2M 0.9140
86 P80 0.9140
87 6DP 0.9138
88 TB8 0.9134
89 FPL 0.9130
90 QH3 0.9123
91 3TC 0.9122
92 BIO 0.9122
93 6FZ 0.9118
94 ITW 0.9114
95 LTT 0.9113
96 D6G 0.9113
97 S0E 0.9109
98 GB4 0.9107
99 NPL 0.9106
100 CWD 0.9105
101 PPT 0.9103
102 RP3 0.9103
103 GO2 0.9100
104 C53 0.9099
105 DER 0.9099
106 2O8 0.9096
107 3VX 0.9094
108 0A1 0.9093
109 4CM 0.9092
110 3IL 0.9089
111 LTN 0.9089
112 EXD 0.9089
113 K82 0.9088
114 SDF 0.9087
115 ZZ2 0.9086
116 TMG 0.9086
117 9VQ 0.9082
118 HCI 0.9082
119 363 0.9080
120 27L 0.9079
121 6KT 0.9079
122 BZ2 0.9078
123 DAH 0.9073
124 DHY 0.9073
125 H2B 0.9072
126 5RP 0.9068
127 1FD 0.9068
128 CPZ 0.9067
129 C82 0.9065
130 RNO 0.9064
131 HBI 0.9062
132 MQB 0.9061
133 HHH 0.9060
134 2UB 0.9059
135 DDU 0.9059
136 OQC 0.9059
137 92G 0.9059
138 ENG 0.9056
139 BWD 0.9053
140 3SU 0.9052
141 NGA 0.9051
142 6FB 0.9051
143 7AP 0.9050
144 2K8 0.9049
145 DTY 0.9046
146 AAN 0.9045
147 D1Y 0.9044
148 N91 0.9044
149 IWD 0.9044
150 6ZX 0.9043
151 DEZ 0.9041
152 A5E 0.9040
153 3IB 0.9039
154 6HP 0.9038
155 MSR 0.9036
156 J4K 0.9035
157 PBA 0.9034
158 HSX 0.9033
159 4Z1 0.9030
160 R52 0.9029
161 R5P 0.9029
162 DTR 0.9029
163 ZIQ 0.9028
164 PFF 0.9025
165 TYC 0.9021
166 9R5 0.9020
167 DUR 0.9019
168 PPY 0.9017
169 4NZ 0.9016
170 L21 0.9015
171 6Q3 0.9015
172 F6P 0.9014
173 XIZ 0.9014
174 KYN 0.9013
175 SNO 0.9009
176 YOF 0.9007
177 3HP 0.9006
178 STV 0.9005
179 ALE 0.9005
180 LVD 0.9003
181 RES 0.9002
182 4Z9 0.9002
183 RP5 0.9000
184 NVU 0.8999
185 TYE 0.8999
186 4FP 0.8999
187 F4K 0.8996
188 BL0 0.8995
189 4BF 0.8995
190 FBF 0.8995
191 IPD 0.8993
192 EXR 0.8993
193 5O6 0.8992
194 CTE 0.8989
195 790 0.8989
196 MD6 0.8987
197 NFZ 0.8987
198 4I8 0.8987
199 3R4 0.8987
200 M6P 0.8986
201 MMS 0.8985
202 36Y 0.8984
203 BQ2 0.8984
204 WV7 0.8984
205 EPE 0.8984
206 6C5 0.8984
207 4OG 0.8982
208 3C4 0.8981
209 TZP 0.8979
210 1A7 0.8978
211 GFP 0.8978
212 E0O 0.8976
213 YIE 0.8975
214 MNP 0.8974
215 PO6 0.8973
216 ISA 0.8973
217 AEG 0.8972
218 E9P 0.8968
219 2FX 0.8968
220 KMY 0.8967
221 535 0.8967
222 DI6 0.8967
223 PPN 0.8966
224 Q9Z 0.8966
225 68A 0.8964
226 4TP 0.8964
227 TYL 0.8964
228 QIF 0.8963
229 505 0.8963
230 FT6 0.8961
231 LR5 0.8961
232 5TO 0.8960
233 86L 0.8958
234 J0Z 0.8958
235 H4B 0.8957
236 PHI 0.8955
237 0JD 0.8954
238 EYY 0.8952
239 QTG 0.8951
240 6J5 0.8950
241 SG3 0.8949
242 PH3 0.8946
243 CXH 0.8944
244 0QW 0.8942
245 I59 0.8941
246 YI6 0.8940
247 LSQ 0.8938
248 3N1 0.8937
249 X48 0.8936
250 FER 0.8936
251 A5P 0.8936
252 PF1 0.8936
253 3EB 0.8936
254 MZM 0.8935
255 8XL 0.8934
256 M6D 0.8929
257 YPN 0.8928
258 36M 0.8926
259 HJH 0.8924
260 PH2 0.8922
261 AX3 0.8922
262 F5C 0.8922
263 7MX 0.8922
264 EQW 0.8918
265 GZQ 0.8918
266 XEN 0.8917
267 M5H 0.8917
268 1PS 0.8916
269 SQV 0.8915
270 1X4 0.8915
271 54E 0.8913
272 PHE 0.8913
273 9F8 0.8913
274 EYJ 0.8912
275 QUS 0.8912
276 F98 0.8910
277 109 0.8908
278 RVE 0.8906
279 TZM 0.8905
280 HLP 0.8905
281 2JJ 0.8903
282 15N 0.8902
283 IYR 0.8901
284 ATX 0.8900
285 5SP 0.8900
286 57O 0.8899
287 P0P 0.8899
288 OMD 0.8898
289 GT1 0.8896
290 TOH 0.8896
291 8NB 0.8892
292 5DS 0.8892
293 FK8 0.8891
294 14W 0.8891
295 GJP 0.8891
296 2QC 0.8890
297 4BX 0.8889
298 NPA 0.8889
299 OHJ 0.8888
300 BPW 0.8887
301 HFA 0.8885
302 CLU 0.8884
303 GO8 0.8884
304 ALX 0.8883
305 X0U 0.8881
306 4FE 0.8880
307 S0F 0.8880
308 M6H 0.8880
309 4CF 0.8880
310 APS 0.8880
311 N9J 0.8880
312 HHT 0.8879
313 CSN 0.8878
314 5GT 0.8875
315 54Z 0.8874
316 PMF 0.8874
317 TOM 0.8873
318 80G 0.8872
319 RQD 0.8871
320 EV3 0.8869
321 NQH 0.8869
322 S7G 0.8868
323 9KH 0.8868
324 6SD 0.8868
325 CCV 0.8867
326 1BW 0.8866
327 BRH 0.8862
328 F1X 0.8862
329 1BN 0.8861
330 CC5 0.8861
331 BM3 0.8858
332 9W5 0.8858
333 6C9 0.8858
334 F1P 0.8858
335 Y4L 0.8857
336 2FY 0.8857
337 SAF 0.8856
338 LDC 0.8856
339 3PG 0.8855
340 KPA 0.8851
341 MS0 0.8850
342 AES 0.8850
343 H35 0.8849
344 TR7 0.8848
345 0FR 0.8848
346 O45 0.8848
347 LIP 0.8846
348 X1P 0.8845
349 MQG 0.8845
350 5WZ 0.8844
351 TSS 0.8843
352 RCV 0.8843
353 LTM 0.8840
354 ZIP 0.8840
355 0F3 0.8839
356 K4V 0.8838
357 XQI 0.8838
358 BPY 0.8837
359 DCZ 0.8836
360 DPN 0.8834
361 8ZE 0.8834
362 IFG 0.8833
363 0LH 0.8833
364 1L5 0.8832
365 78U 0.8831
366 4BL 0.8831
367 NFA 0.8830
368 SYC 0.8830
369 HNL 0.8829
370 HNK 0.8829
371 CXP 0.8829
372 N2Y 0.8827
373 HX8 0.8827
374 DEW 0.8826
375 O2Y 0.8825
376 FTV 0.8823
377 FHC 0.8823
378 96Z 0.8821
379 Q04 0.8820
380 MPP 0.8819
381 SNU 0.8816
382 BEU 0.8815
383 PYU 0.8815
384 SLY 0.8810
385 A2G 0.8809
386 M74 0.8808
387 LDP 0.8808
388 HL4 0.8806
389 YO5 0.8805
390 YTX 0.8804
391 NOK 0.8803
392 NDG 0.8802
393 EQA 0.8800
394 DCN 0.8800
395 DTE 0.8800
396 CS2 0.8799
397 DJN 0.8798
398 I3E 0.8797
399 N4E 0.8797
400 3W8 0.8797
401 QBM 0.8796
402 4XF 0.8795
403 YIH 0.8794
404 5O5 0.8794
405 4JE 0.8794
406 EXG 0.8793
407 A7Q 0.8793
408 GNW 0.8790
409 LLT 0.8790
410 RLG 0.8789
411 XRS 0.8788
412 C1M 0.8787
413 HQ9 0.8786
414 GDL 0.8785
415 BNX 0.8784
416 HNT 0.8784
417 R9S 0.8784
418 MPK 0.8783
419 THM 0.8783
420 Q03 0.8783
421 848 0.8783
422 RBJ 0.8782
423 SB7 0.8781
424 MS9 0.8779
425 HIC 0.8779
426 TNX 0.8776
427 ODO 0.8776
428 HNM 0.8775
429 3L1 0.8774
430 F34 0.8773
431 MPU 0.8771
432 7ZL 0.8768
433 2UD 0.8768
434 OOG 0.8768
435 1OS 0.8766
436 PMV 0.8766
437 R7T 0.8763
438 B85 0.8762
439 GZ2 0.8762
440 263 0.8761
441 I4D 0.8761
442 5AD 0.8760
443 BSA 0.8759
444 NLA 0.8757
445 0OO 0.8757
446 IS2 0.8756
447 ZEA 0.8756
448 SLS 0.8753
449 LO1 0.8753
450 R1P 0.8753
451 HPS 0.8752
452 PBN 0.8752
453 KDG 0.8751
454 AMQ 0.8750
455 THU 0.8746
456 JF2 0.8746
457 BCU 0.8745
458 5LD 0.8745
459 LGT 0.8745
460 4AF 0.8744
461 GZV 0.8743
462 4AB 0.8743
463 S7A 0.8742
464 2C2 0.8741
465 B5A 0.8741
466 11C 0.8739
467 B3U 0.8738
468 8OE 0.8737
469 GXG 0.8737
470 8OB 0.8735
471 SWX 0.8735
472 Z70 0.8734
473 A7N 0.8733
474 FCW 0.8733
475 ALN 0.8732
476 S2P 0.8732
477 42J 0.8732
478 C0W 0.8732
479 4LW 0.8731
480 3IP 0.8731
481 QME 0.8731
482 LNR 0.8730
483 23J 0.8730
484 27K 0.8729
485 2LT 0.8728
486 6J9 0.8728
487 AEF 0.8726
488 MXD 0.8725
489 3Y7 0.8725
490 EXL 0.8725
491 6FG 0.8724
492 3QO 0.8723
493 YZM 0.8723
494 P2L 0.8721
495 9UL 0.8720
496 4JC 0.8719
497 S8G 0.8718
498 4FA 0.8718
499 5OY 0.8717
500 P93 0.8716
501 BB4 0.8716
502 CUT 0.8716
503 4LV 0.8714
504 27B 0.8714
505 A29 0.8712
506 C6Z 0.8711
507 GRF 0.8710
508 AJD 0.8709
509 K80 0.8708
510 AKG 0.8707
511 3VW 0.8707
512 B86 0.8706
513 W23 0.8705
514 DXP 0.8704
515 PQZ 0.8704
516 268 0.8704
517 S8A 0.8704
518 GHQ 0.8703
519 6HO 0.8703
520 HPT 0.8702
521 3W1 0.8701
522 NIY 0.8701
523 12T 0.8701
524 MF3 0.8700
525 M4S 0.8700
526 327 0.8697
527 FDR 0.8697
528 CX4 0.8696
529 PRZ 0.8694
530 PJW 0.8694
531 GLR 0.8694
532 YIP 0.8693
533 3VR 0.8691
534 2KA 0.8689
535 JZA 0.8687
536 H4E 0.8684
537 HF2 0.8683
538 KF5 0.8681
539 E3X 0.8681
540 Z13 0.8680
541 GXD 0.8680
542 CK2 0.8678
543 R2P 0.8677
544 9VZ 0.8677
545 3B4 0.8677
546 YRL 0.8677
547 AKD 0.8677
548 3XR 0.8677
549 JXK 0.8673
550 C4E 0.8670
551 G1P 0.8670
552 L13 0.8669
553 2UZ 0.8669
554 IPO 0.8668
555 2BG 0.8668
556 0DN 0.8667
557 ST3 0.8667
558 TGX 0.8666
559 4WF 0.8665
560 E9S 0.8664
561 BNF 0.8663
562 K7H 0.8662
563 5MD 0.8661
564 FOM 0.8661
565 33S 0.8661
566 XRX 0.8659
567 OIA 0.8658
568 GL1 0.8657
569 K7M 0.8656
570 LR8 0.8654
571 E1T 0.8653
572 TT4 0.8653
573 F6R 0.8648
574 MTL 0.8648
575 QMR 0.8647
576 0J5 0.8647
577 SEP 0.8647
578 JAH 0.8645
579 DXG 0.8644
580 22F 0.8638
581 FF3 0.8638
582 FUZ 0.8636
583 LL2 0.8635
584 AVO 0.8635
585 8VR 0.8632
586 ASC 0.8631
587 AHN 0.8630
588 0OY 0.8628
589 6C4 0.8628
590 FWB 0.8626
591 JY2 0.8626
592 SJK 0.8625
593 5BT 0.8624
594 P9T 0.8622
595 GC3 0.8622
596 OTR 0.8620
597 56D 0.8617
598 14N 0.8617
599 GT4 0.8617
600 DG2 0.8617
601 AOT 0.8617
602 4TB 0.8616
603 SHI 0.8616
604 OSB 0.8614
605 PRA 0.8611
606 9FL 0.8611
607 EE8 0.8610
608 3D1 0.8606
609 6L6 0.8606
610 JRB 0.8606
611 NCT 0.8604
612 AN3 0.8603
613 3CR 0.8602
614 QMP 0.8601
615 GNR 0.8600
616 ZYQ 0.8596
617 GVY 0.8595
618 B40 0.8594
619 GC2 0.8594
620 1VK 0.8593
621 3QM 0.8593
622 GTV 0.8592
623 HA6 0.8592
624 XIF XYP 0.8591
625 2F6 0.8584
626 CHQ 0.8582
627 NYL 0.8575
628 ID2 0.8575
629 1YO 0.8574
630 Q9P 0.8574
631 SRO 0.8564
632 264 0.8563
633 SIZ 0.8563
634 XYH 0.8562
635 26P 0.8561
636 B2J 0.8560
637 4EU 0.8558
638 M4E 0.8555
639 TAG 0.8555
640 ZYX 0.8554
641 11X 0.8553
642 0GA 0.8548
643 XYP XIF 0.8542
644 5TT 0.8541
645 B2Y 0.8539
646 AOY 0.8530
647 EV0 0.8527
648 I4B 0.8519
649 S7D 0.8518
650 C2Y 0.8505
651 5WM 0.8504
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EPO; Ligand: MP5; 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: 3epo.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3EPO; Ligand: MP5; 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: 3epo.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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