Receptor
PDB id Resolution Class Description Source Keywords
5I91 1.76 Å EC: 1.13.11.54 STRUCTURE OF MOUSE ACIRECUTONE DIOXYGENASE WITH TO NI2+ AND (METHYLTHIO)-BUTYRIC ACID IN THE ACTIVE SITE MUS MUSCULUS 2-KETO-4-(METHYLTHIO)-BUTYRIC ACID OXIDOREDUCTASE
Ref.: METAL-DEPENDENT FUNCTION OF A MAMMALIAN ACIREDUCTON DIOXYGENASE. BIOCHEMISTRY V. 55 1398 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NI A:201;
 Part of Protein;
 none;
 submit data
58.693 Ni [Ni+2...
KMT A:202;
 Valid;
 none;
 submit data
148.18 C5 H8 O3 S CSCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5I8T 1.75 Å EC: 1.13.11.54 STRUCTURE OF MOUSE ACIREDUCTONE DIOXYGENASE WITH NI2+ ION AN ACID IN THE ACTIVE SITE MUS MUSCULUS SUBSTRATE ANALOG D-LACTIC ACID OXIDOREDUCTASE
Ref.: METAL-DEPENDENT FUNCTION OF A MAMMALIAN ACIREDUCTON DIOXYGENASE. BIOCHEMISTRY V. 55 1398 2016
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5I8T - LAC C3 H6 O3 C[C@H](C(=....
2 5I91 - KMT C5 H8 O3 S CSCCC(=O)C....
3 5I8S - LEA C5 H10 O2 CCCCC(=O)O
4 5I8Y - KMT C5 H8 O3 S CSCCC(=O)C....
5 5I93 - 69O C5 H8 O3 CCCC(=O)C(....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5I8T - LAC C3 H6 O3 C[C@H](C(=....
2 5I91 - KMT C5 H8 O3 S CSCCC(=O)C....
3 5I8S - LEA C5 H10 O2 CCCCC(=O)O
4 5I8Y - KMT C5 H8 O3 S CSCCC(=O)C....
5 5I93 - 69O C5 H8 O3 CCCC(=O)C(....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5I8T - LAC C3 H6 O3 C[C@H](C(=....
2 5I91 - KMT C5 H8 O3 S CSCCC(=O)C....
3 5I8S - LEA C5 H10 O2 CCCCC(=O)O
4 5I8Y - KMT C5 H8 O3 S CSCCC(=O)C....
5 5I93 - 69O C5 H8 O3 CCCC(=O)C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KMT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 KMT 1 1
2 A8C 0.538462 0.75
3 69O 0.444444 0.708333
Similar Ligands (3D)
Ligand no: 1; Ligand: KMT; Similar ligands found: 679
No: Ligand Similarity coefficient
1 ORN 0.9841
2 MET 0.9826
3 MED 0.9703
4 AKG 0.9636
5 7C3 0.9633
6 2HG 0.9582
7 MPJ 0.9566
8 NLE 0.9555
9 MSE 0.9542
10 2CO 0.9525
11 LYS 0.9509
12 DLY 0.9509
13 OGA 0.9501
14 GLU 0.9484
15 S2G 0.9483
16 SHV 0.9471
17 ILE 0.9455
18 2IT 0.9435
19 CSS 0.9420
20 PEL 0.9419
21 HCS 0.9416
22 BNF 0.9414
23 ONH 0.9407
24 PEA 0.9404
25 DGN 0.9401
26 SKJ 0.9401
27 NYL 0.9388
28 NVA 0.9371
29 6NA 0.9369
30 9X7 0.9366
31 264 0.9357
32 HSM 0.9352
33 DAB 0.9348
34 49F 0.9347
35 GLN 0.9342
36 HY1 0.9341
37 CEE 0.9338
38 SHO 0.9336
39 LT1 0.9324
40 HSE 0.9321
41 FAN 0.9316
42 NIZ 0.9302
43 JZ7 0.9300
44 271 0.9299
45 GGL 0.9298
46 PNZ 0.9288
47 NF3 0.9287
48 TZE 0.9282
49 N6C 0.9282
50 DGL 0.9281
51 MHO 0.9280
52 AG2 0.9279
53 258 0.9277
54 MLT 0.9275
55 VKC 0.9274
56 COI 0.9274
57 LMR 0.9267
58 GJZ 0.9265
59 SD4 0.9262
60 9ON 0.9260
61 YRL 0.9252
62 I1E 0.9251
63 ACA 0.9247
64 BHH 0.9245
65 HTX 0.9238
66 FQI 0.9236
67 98J 0.9233
68 ISZ 0.9231
69 CXF 0.9229
70 XBT 0.9227
71 2LP 0.9221
72 N4B 0.9220
73 LYN 0.9220
74 ASN 0.9216
75 URQ 0.9214
76 AL0 0.9212
77 VAH 0.9207
78 NPO 0.9207
79 AEF 0.9202
80 IXW 0.9201
81 ASP 0.9200
82 DHR 0.9197
83 DAV 0.9195
84 BHO 0.9194
85 268 0.9190
86 PRA 0.9185
87 THE 0.9183
88 HL5 0.9181
89 SLZ 0.9180
90 TAR 0.9177
91 OAA 0.9175
92 9YL 0.9175
93 2RH 0.9175
94 M4T 0.9174
95 S8V 0.9169
96 NLP 0.9168
97 717 0.9167
98 HPN 0.9165
99 PHB 0.9165
100 ITN 0.9163
101 HIS 0.9161
102 CRN 0.9160
103 SME 0.9160
104 ONL 0.9160
105 CUW 0.9158
106 4FA 0.9157
107 CFI 0.9150
108 GUA 0.9149
109 BHL 0.9143
110 4JM 0.9142
111 4MA 0.9140
112 HGA 0.9138
113 FBJ 0.9137
114 RBJ 0.9136
115 MPH 0.9131
116 54D 0.9130
117 MNN 0.9130
118 PBZ 0.9129
119 PAC 0.9129
120 5XA 0.9129
121 LDP 0.9127
122 FP1 0.9125
123 51F 0.9120
124 HBA 0.9119
125 BSX 0.9118
126 DQY 0.9118
127 KOJ 0.9117
128 PAB 0.9116
129 YPN 0.9113
130 ABU 0.9112
131 261 0.9107
132 HC4 0.9107
133 OOG 0.9106
134 TZL 0.9105
135 TEO 0.9105
136 ZBT 0.9102
137 TMH 0.9101
138 KPL 0.9099
139 JZ4 0.9097
140 AC6 0.9093
141 1DJ 0.9092
142 DE5 0.9092
143 40E 0.9090
144 SSB 0.9089
145 4NM 0.9088
146 IOM 0.9088
147 4MV 0.9088
148 LEU 0.9087
149 UGC 0.9085
150 J9T 0.9085
151 URS 0.9085
152 3SS 0.9084
153 DIR 0.9083
154 URO 0.9083
155 259 0.9082
156 TCA 0.9081
157 OEG 0.9078
158 MD0 0.9075
159 XM0 0.9072
160 AMC 0.9072
161 SIN 0.9067
162 JFJ 0.9064
163 PO6 0.9064
164 BPN 0.9064
165 URP 0.9063
166 SRT 0.9061
167 HSO 0.9059
168 VAL 0.9058
169 QY9 0.9057
170 MXN 0.9055
171 263 0.9052
172 DAS 0.9050
173 I2M 0.9050
174 7OD 0.9049
175 FEH 0.9049
176 M58 0.9047
177 1M2 0.9046
178 HIO 0.9045
179 PG0 0.9043
180 GZ3 0.9040
181 SYN 0.9040
182 MZW 0.9039
183 9CL 0.9036
184 PBN 0.9036
185 1DU 0.9033
186 B3M 0.9033
187 GOJ 0.9032
188 ROR 0.9032
189 T9G 0.9029
190 RSO 0.9028
191 THR 0.9027
192 MHN 0.9027
193 HBD 0.9024
194 XIY 0.9023
195 2BG 0.9021
196 3H2 0.9018
197 1LN 0.9018
198 EHM 0.9016
199 069 0.9016
200 BEZ 0.9016
201 TLA 0.9015
202 DAL DAL 0.9015
203 3LR 0.9014
204 KMH 0.9014
205 HYP 0.9013
206 2EH 0.9012
207 4VP 0.9012
208 PBC 0.9011
209 DYA 0.9010
210 BAM 0.9010
211 CYS 0.9010
212 4SD 0.9006
213 LEA 0.9003
214 3SL 0.9002
215 PRY 0.9000
216 ABN 0.9000
217 OK7 0.9000
218 BNS 0.8999
219 7BC 0.8998
220 BP9 0.8997
221 QDK 0.8995
222 PZI 0.8995
223 PEP 0.8993
224 DPF 0.8992
225 TPA 0.8992
226 3PG 0.8991
227 PZM 0.8991
228 42J 0.8989
229 BPW 0.8989
230 1Y6 0.8988
231 PYF 0.8986
232 7N0 0.8985
233 XYL 0.8985
234 RB5 0.8985
235 PYJ 0.8983
236 F9P 0.8980
237 MR1 0.8980
238 NTN 0.8979
239 KIV 0.8979
240 AHR 0.8979
241 FOC 0.8979
242 MLZ 0.8978
243 AC5 0.8976
244 TFB 0.8976
245 9J3 0.8974
246 FBM 0.8974
247 SEP 0.8973
248 RUJ 0.8973
249 XIZ 0.8970
250 5FX 0.8970
251 OTR 0.8969
252 FUM 0.8969
253 2AS 0.8968
254 ALA ALA 0.8967
255 PBA 0.8967
256 BEN 0.8965
257 B24 0.8962
258 INO 0.8962
259 0VT 0.8960
260 PCA 0.8959
261 XRG 0.8959
262 HCI 0.8958
263 HZP 0.8958
264 RNS 0.8957
265 XLS 0.8955
266 OKG 0.8955
267 PEQ 0.8949
268 TYL 0.8949
269 PHE 0.8948
270 1AB 0.8947
271 MEV 0.8946
272 NCA 0.8943
273 H8N 0.8942
274 UYA 0.8942
275 TIH 0.8941
276 K6H 0.8939
277 3OL 0.8935
278 1SH 0.8935
279 PRS 0.8935
280 HDA 0.8934
281 MUC 0.8932
282 UN1 0.8931
283 3OM 0.8930
284 GLY GLY 0.8929
285 HYA 0.8928
286 I4B 0.8926
287 PHU 0.8924
288 C2B 0.8923
289 174 0.8923
290 1P8 0.8922
291 4HP 0.8921
292 MRY 0.8920
293 6XA 0.8919
294 XUL 0.8919
295 O45 0.8919
296 7WG 0.8918
297 6PC 0.8917
298 APY 0.8917
299 4XR 0.8916
300 6JN 0.8913
301 FUD 0.8912
302 EV0 0.8912
303 IZC 0.8911
304 B40 0.8911
305 NMG 0.8910
306 HX2 0.8908
307 0L1 0.8908
308 8GL 0.8908
309 LNO 0.8907
310 SGL 0.8907
311 GLY ALA 0.8906
312 HG3 0.8903
313 NTU 0.8902
314 5OB 0.8901
315 NIO 0.8900
316 R67 0.8898
317 AEG 0.8896
318 LYL 0.8896
319 DEE 0.8895
320 AHB 0.8894
321 LNR 0.8893
322 5XC 0.8893
323 PZA 0.8893
324 RBL 0.8887
325 MAE 0.8884
326 2FT 0.8883
327 1SP 0.8882
328 EDG 0.8882
329 BZ3 0.8881
330 4P5 0.8880
331 PPR 0.8880
332 173 0.8879
333 FBA 0.8878
334 NBE 0.8877
335 FPI 0.8877
336 SR1 0.8876
337 CXP 0.8876
338 Q9Z 0.8875
339 DHY 0.8874
340 UNU 0.8870
341 VGL 0.8869
342 DHB 0.8868
343 DMV 0.8868
344 23W 0.8866
345 FK8 0.8864
346 UY7 0.8863
347 4JL 0.8863
348 SS1 0.8860
349 DTL 0.8855
350 HBX 0.8855
351 BUB 0.8854
352 ES2 0.8854
353 SPV 0.8854
354 16D 0.8852
355 1MR 0.8851
356 27Y 0.8851
357 PKU 0.8850
358 4WL 0.8849
359 Q07 0.8849
360 LER 0.8848
361 826 0.8848
362 RIB 0.8847
363 JYD 0.8847
364 NNO 0.8846
365 1KA 0.8846
366 MWJ 0.8845
367 2KT 0.8844
368 BR9 0.8843
369 RNT 0.8841
370 GLO 0.8839
371 1CO 0.8839
372 DTU 0.8839
373 PGA 0.8838
374 93K 0.8837
375 F9Y 0.8836
376 ASC 0.8836
377 GAG 0.8836
378 2FM 0.8834
379 SOR 0.8834
380 BCU 0.8833
381 BZX 0.8832
382 SDD 0.8831
383 MAK 0.8831
384 8EW 0.8829
385 OHG 0.8829
386 F06 0.8828
387 URF 0.8827
388 OCT 0.8827
389 3C4 0.8826
390 G3P 0.8826
391 1SA 0.8825
392 HGQ 0.8823
393 YCP 0.8823
394 13P 0.8822
395 ALO 0.8820
396 M6W 0.8820
397 HX3 0.8819
398 P7Y 0.8819
399 AT3 0.8818
400 GZL 0.8816
401 C2A 0.8814
402 282 0.8813
403 3HP 0.8812
404 4LR 0.8811
405 L99 0.8811
406 NMH 0.8811
407 JZ1 0.8810
408 M3P 0.8809
409 CHH 0.8808
410 4A3 0.8806
411 MZG 0.8805
412 PY7 0.8805
413 4NC 0.8805
414 3XX 0.8803
415 OCA 0.8803
416 I38 0.8801
417 7MU 0.8801
418 GRO 0.8801
419 HL4 0.8800
420 PG3 0.8800
421 23B 0.8799
422 AOS 0.8797
423 3PY 0.8797
424 PLU 0.8796
425 4JJ 0.8796
426 QOS 0.8795
427 HP6 0.8795
428 3YP 0.8795
429 0V5 0.8794
430 H95 0.8794
431 5HY 0.8793
432 FHB 0.8792
433 CMS 0.8791
434 ABA 0.8791
435 IHG 0.8790
436 KDG 0.8789
437 LFC 0.8789
438 GAL 0.8785
439 SS2 0.8784
440 2XX 0.8784
441 RTK 0.8783
442 BML 0.8782
443 GLL 0.8782
444 MTL 0.8780
445 J6W 0.8778
446 V55 0.8778
447 K6V 0.8778
448 SYM 0.8778
449 HHI 0.8776
450 A09 0.8776
451 RMN 0.8776
452 AC0 0.8774
453 HPV 0.8774
454 LTL 0.8772
455 650 0.8772
456 AHN 0.8771
457 2HO 0.8770
458 MCT 0.8769
459 S24 0.8769
460 R2B 0.8769
461 SER 0.8767
462 CRS 0.8767
463 HDH 0.8767
464 AKB 0.8767
465 2HC 0.8765
466 SYC 0.8764
467 PAH 0.8763
468 SNE 0.8763
469 JND 0.8763
470 1GP 0.8762
471 SMN 0.8762
472 IT2 0.8762
473 4ZA 0.8761
474 OHP 0.8761
475 2AC 0.8759
476 QSC 0.8759
477 R1X 0.8758
478 JLZ 0.8757
479 4CL 0.8756
480 XYD 0.8755
481 5XB 0.8755
482 EOU 0.8753
483 3HM 0.8753
484 4HO 0.8753
485 HHQ 0.8752
486 3AB 0.8752
487 GPJ 0.8752
488 E4P 0.8751
489 8NY 0.8751
490 FW5 0.8749
491 ES9 0.8748
492 SPD 0.8748
493 AMH 0.8747
494 GAB 0.8746
495 MEQ 0.8746
496 MZT 0.8745
497 SHA 0.8743
498 NOJ 0.8742
499 P3K 0.8741
500 3HG 0.8740
501 7A8 0.8740
502 PGH 0.8737
503 4CS 0.8737
504 QBM 0.8735
505 SSN 0.8734
506 EUG 0.8733
507 9RW 0.8733
508 DHS 0.8732
509 8WT 0.8732
510 HMH 0.8731
511 JZ3 0.8730
512 PRZ 0.8729
513 11S 0.8729
514 CCD 0.8728
515 F4E 0.8727
516 2AL 0.8726
517 OEM 0.8725
518 GP9 0.8725
519 9X6 0.8725
520 IOL 0.8724
521 SHF 0.8723
522 TSS 0.8721
523 3S5 0.8721
524 2MI 0.8720
525 2EZ 0.8718
526 FK1 0.8717
527 266 0.8717
528 XX2 0.8716
529 PMF 0.8716
530 B85 0.8716
531 GPF 0.8715
532 JB8 0.8713
533 DHK 0.8712
534 AX7 0.8710
535 3HB 0.8710
536 0OC 0.8708
537 5JC 0.8707
538 FYU 0.8706
539 4VY 0.8706
540 PSJ 0.8705
541 DGJ 0.8704
542 IF7 0.8704
543 129 0.8703
544 8H8 0.8702
545 ABV 0.8698
546 WBU 0.8698
547 HEW 0.8697
548 3BU 0.8697
549 8OZ 0.8697
550 DGY 0.8697
551 CHB 0.8695
552 192 0.8695
553 R8A 0.8694
554 F0J 0.8693
555 HVQ 0.8693
556 JZ2 0.8692
557 P9P 0.8690
558 O8Y 0.8687
559 H4N 0.8686
560 DZA 0.8684
561 G3H 0.8684
562 KP6 0.8682
563 NSP 0.8680
564 DPJ 0.8680
565 C5A 0.8680
566 SMB 0.8680
567 9TW 0.8677
568 IP8 0.8674
569 KG7 0.8673
570 DFB 0.8673
571 MYJ 0.8672
572 4TB 0.8672
573 B3R 0.8671
574 6FZ 0.8669
575 IFL 0.8669
576 I3A 0.8667
577 4HS 0.8666
578 ZZ3 0.8665
579 53C 0.8665
580 TAG 0.8663
581 XBZ 0.8662
582 KTA 0.8661
583 QMP 0.8661
584 4HM 0.8660
585 23A 0.8660
586 Y8I 0.8660
587 M3T 0.8659
588 MLE 0.8659
589 N2I 0.8659
590 QFH 0.8657
591 3Z7 0.8657
592 M3H 0.8655
593 DYT 0.8654
594 DCY 0.8653
595 CCE 0.8652
596 IHB 0.8650
597 SAL 0.8650
598 DSN 0.8650
599 BVC 0.8649
600 NXA 0.8648
601 M45 0.8645
602 G2F 0.8644
603 PAF 0.8644
604 A3B 0.8641
605 5MI 0.8640
606 278 0.8639
607 4XV 0.8636
608 LPK 0.8636
609 P72 0.8636
610 FSG 0.8635
611 AX3 0.8632
612 PYD 0.8630
613 0R0 0.8630
614 280 0.8630
615 4CH 0.8629
616 OVV 0.8629
617 XQG 0.8624
618 82I 0.8624
619 LDU 0.8623
620 4XS 0.8622
621 0HN 0.8622
622 5MB 0.8621
623 ACH 0.8620
624 NK 0.8620
625 SKM 0.8619
626 F90 0.8618
627 9TY 0.8616
628 FBB 0.8616
629 JDN 0.8615
630 BE2 0.8614
631 AEH 0.8612
632 GDE 0.8610
633 6NT 0.8608
634 HUI 0.8608
635 1DH 0.8607
636 IP0 0.8607
637 3U4 0.8606
638 PPY 0.8605
639 1MC 0.8605
640 TDR 0.8603
641 PIM 0.8602
642 K2T 0.8599
643 4SX 0.8596
644 8WO 0.8595
645 CLW 0.8590
646 24B 0.8589
647 2MP 0.8587
648 IMR 0.8587
649 DTT 0.8586
650 2TQ 0.8582
651 OPE 0.8582
652 3QM 0.8581
653 ICP 0.8580
654 DOR 0.8579
655 ES6 0.8579
656 ORO 0.8578
657 45L 0.8575
658 FPY 0.8574
659 3SK 0.8573
660 MES 0.8572
661 F60 0.8571
662 HMS 0.8570
663 B2J 0.8570
664 6AI 0.8569
665 JB5 0.8564
666 EDR 0.8562
667 5H1 0.8559
668 PIY 0.8559
669 AGK 0.8559
670 T6C 0.8557
671 286 0.8555
672 14O 0.8550
673 ALE 0.8548
674 ZZT 0.8547
675 ES5 0.8546
676 GXE 0.8525
677 2K4 0.8523
678 Q88 0.8520
679 RCO 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5I8T; Ligand: LAC; 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: 5i8t.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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