Receptor
PDB id Resolution Class Description Source Keywords
5I93 2.24 Å EC: 1.13.11.54 STRUCTURE OF MOUSE ACIREDUCTONE DIOXYGENASE WITH NI2+ AND 2- KETOPENTANOIC ACID IN THE ACTIVE SITE MUS MUSCULUS 2-OXOVALERIC 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...
69O A:202;
 Valid;
 none;
 submit data
116.115 C5 H8 O3 CCCC(...
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: 69O; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 69O 1 1
2 2KT 0.55 0.833333
3 BUA 0.55 0.684211
4 AKG 0.458333 0.714286
5 KMT 0.444444 0.708333
6 LEA 0.416667 0.666667
7 OOG 0.407407 0.681818
8 COI 0.4 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: 69O; Similar ligands found: 655
No: Ligand Similarity coefficient
1 9X7 0.9901
2 HSE 0.9754
3 9YL 0.9726
4 3PY 0.9717
5 HCS 0.9701
6 MLT 0.9672
7 CYS 0.9663
8 ABU 0.9650
9 HSM 0.9649
10 PEA 0.9631
11 AMC 0.9611
12 KIV 0.9607
13 MLA 0.9591
14 OAA 0.9582
15 ASP 0.9575
16 NVA 0.9572
17 SYN 0.9571
18 ORN 0.9561
19 CRN 0.9561
20 PRO 0.9544
21 KG7 0.9544
22 DAB 0.9537
23 IOM 0.9537
24 ITN 0.9534
25 MAE 0.9518
26 2PC 0.9506
27 SER 0.9495
28 51F 0.9491
29 HY1 0.9487
30 MLI 0.9484
31 DSN 0.9482
32 MET 0.9480
33 TZC 0.9480
34 DAS 0.9478
35 NLE 0.9473
36 AAE 0.9473
37 MZ0 0.9469
38 ABN 0.9468
39 HBX 0.9462
40 HIU 0.9461
41 BAM 0.9460
42 LMR 0.9459
43 FPI 0.9455
44 BEN 0.9453
45 1AB 0.9452
46 PBC 0.9451
47 ABA 0.9450
48 MAK 0.9442
49 UGC 0.9440
50 NCA 0.9434
51 DAV 0.9430
52 1DU 0.9429
53 DCY 0.9426
54 PYF 0.9424
55 PYJ 0.9421
56 NVI 0.9421
57 PZA 0.9421
58 PYC 0.9415
59 BEZ 0.9410
60 THE 0.9405
61 6PC 0.9405
62 HDA 0.9402
63 271 0.9401
64 FW5 0.9399
65 NBZ 0.9398
66 VAH 0.9396
67 TZE 0.9396
68 EDG 0.9394
69 RSO 0.9392
70 DYA 0.9391
71 SIN 0.9390
72 ASN 0.9390
73 PEL 0.9384
74 SSN 0.9383
75 NIO 0.9382
76 APY 0.9380
77 03W 0.9379
78 BUB 0.9377
79 THR 0.9376
80 HTX 0.9374
81 TFB 0.9374
82 FAN 0.9372
83 CSS 0.9371
84 VAL 0.9371
85 JBN 0.9367
86 A3B 0.9366
87 P2D 0.9365
88 VKC 0.9364
89 HBA 0.9352
90 PRI 0.9350
91 BVG 0.9350
92 DXX 0.9345
93 UNU 0.9341
94 TEO 0.9341
95 2EZ 0.9338
96 282 0.9337
97 AC5 0.9336
98 B24 0.9332
99 9CL 0.9331
100 AHR 0.9331
101 HVQ 0.9330
102 R2B 0.9327
103 BP9 0.9327
104 YCP 0.9326
105 7WG 0.9321
106 NBE 0.9319
107 OHG 0.9319
108 2CO 0.9318
109 M58 0.9317
110 TP5 0.9315
111 FOA 0.9313
112 PHB 0.9312
113 H8N 0.9312
114 1MR 0.9310
115 2RA 0.9308
116 DBB 0.9307
117 PY7 0.9306
118 JZ5 0.9305
119 40E 0.9302
120 PZI 0.9302
121 PCA 0.9301
122 FUM 0.9298
123 NMG 0.9294
124 DGY 0.9292
125 4VP 0.9292
126 BVC 0.9291
127 HUI 0.9287
128 DMG 0.9287
129 6NA 0.9281
130 PG3 0.9279
131 1PT 0.9277
132 C2N 0.9275
133 4FA 0.9275
134 ILE 0.9274
135 AKB 0.9274
136 SS1 0.9273
137 NPO 0.9272
138 C21 0.9269
139 HX2 0.9268
140 FQI 0.9266
141 5AC 0.9265
142 R1X 0.9264
143 LEU 0.9262
144 1SP 0.9262
145 1LN 0.9262
146 2LP 0.9261
147 CEE 0.9259
148 BAL 0.9259
149 NTN 0.9258
150 192 0.9257
151 280 0.9257
152 A8C 0.9257
153 JZ7 0.9254
154 717 0.9252
155 IQ0 0.9252
156 273 0.9244
157 LDU 0.9243
158 261 0.9237
159 FUB 0.9236
160 VGL 0.9235
161 DCD 0.9234
162 BMD 0.9231
163 265 0.9231
164 CXF 0.9230
165 H95 0.9229
166 IHG 0.9229
167 QSC 0.9228
168 C2B 0.9222
169 HPY 0.9222
170 GLU 0.9221
171 4MV 0.9221
172 4JU 0.9219
173 MZW 0.9217
174 GUA 0.9217
175 SHF 0.9216
176 IPU 0.9215
177 SMB 0.9213
178 MED 0.9212
179 FP1 0.9209
180 BXO 0.9207
181 IDM 0.9205
182 PAB 0.9196
183 2MH 0.9195
184 IVA 0.9194
185 SRT 0.9191
186 R8A 0.9189
187 0R0 0.9185
188 SS2 0.9185
189 BSX 0.9180
190 4SD 0.9180
191 3HL 0.9178
192 OPE 0.9177
193 ALO 0.9175
194 ISZ 0.9175
195 C5J 0.9174
196 Z82 0.9174
197 1KA 0.9174
198 SAR 0.9173
199 BML 0.9172
200 JZ4 0.9171
201 XBT 0.9171
202 JYD 0.9168
203 MSE 0.9167
204 AC0 0.9166
205 KOJ 0.9166
206 2RH 0.9165
207 EHM 0.9164
208 TLA 0.9164
209 RSF 0.9162
210 ZBT 0.9159
211 GOL 0.9158
212 DTU 0.9155
213 278 0.9153
214 1AC 0.9151
215 4JM 0.9150
216 CMS 0.9149
217 JZ1 0.9149
218 14J 0.9149
219 SAL 0.9146
220 PE9 0.9146
221 OGA 0.9144
222 IZC 0.9144
223 SLP 0.9144
224 23W 0.9143
225 1DJ 0.9141
226 FLA 0.9140
227 HY3 0.9130
228 2HG 0.9129
229 60P 0.9128
230 3NT 0.9127
231 4CH 0.9127
232 MPJ 0.9127
233 MRZ 0.9126
234 MZG 0.9124
235 3OC 0.9122
236 IOL 0.9122
237 FBA 0.9121
238 GAG 0.9121
239 3XX 0.9120
240 5JC 0.9120
241 MTG 0.9119
242 4JL 0.9119
243 PRY 0.9119
244 LER 0.9118
245 4CS 0.9117
246 MRY 0.9117
247 SGL 0.9114
248 ITU 0.9114
249 PBZ 0.9112
250 IT2 0.9110
251 3HB 0.9109
252 DTL 0.9108
253 MWJ 0.9108
254 JZ3 0.9106
255 49F 0.9105
256 DE2 0.9103
257 TAR 0.9101
258 4XR 0.9101
259 98J 0.9100
260 NK 0.9099
261 DPR 0.9099
262 PRS 0.9098
263 HIO 0.9096
264 OK7 0.9095
265 ES6 0.9094
266 SHO 0.9091
267 BNS 0.9085
268 3GR 0.9083
269 HZP 0.9082
270 TIU 0.9081
271 BE2 0.9080
272 53C 0.9078
273 MCT 0.9077
274 27Y 0.9077
275 3SS 0.9077
276 GXE 0.9075
277 IPH 0.9073
278 4HS 0.9072
279 XLS 0.9071
280 J1Z 0.9070
281 UY7 0.9069
282 BZX 0.9068
283 PUT 0.9062
284 39J 0.9060
285 BR9 0.9056
286 WCE 0.9056
287 PHU 0.9054
288 286 0.9054
289 4CL 0.9053
290 ICN 0.9052
291 PEP 0.9052
292 RB5 0.9052
293 2DR 0.9051
294 ROR 0.9050
295 XRG 0.9050
296 NXA 0.9048
297 DMV 0.9045
298 RBL 0.9045
299 AC6 0.9044
300 4JJ 0.9041
301 XM0 0.9040
302 OVV 0.9040
303 GAB 0.9040
304 BHO 0.9040
305 QFH 0.9040
306 1DH 0.9039
307 4MA 0.9038
308 YRL 0.9037
309 WBU 0.9036
310 SPV 0.9035
311 HHQ 0.9035
312 3U4 0.9033
313 UYA 0.9032
314 ES9 0.9032
315 4HO 0.9031
316 GLN 0.9029
317 ABV 0.9028
318 5MB 0.9028
319 HGQ 0.9027
320 NIZ 0.9026
321 NEQ 0.9025
322 GZ3 0.9025
323 AEF 0.9024
324 MEU 0.9023
325 1Y6 0.9022
326 DUC 0.9021
327 JFJ 0.9020
328 11S 0.9020
329 XAP 0.9020
330 5MI 0.9019
331 HBD 0.9015
332 FK1 0.9013
333 INO 0.9013
334 T2C 0.9012
335 ODV 0.9011
336 4JN 0.9011
337 OEM 0.9011
338 HGW 0.9010
339 5H1 0.9006
340 HYP 0.9006
341 PCR 0.9006
342 2AS 0.9006
343 RIB 0.9005
344 IMR 0.9004
345 LG4 0.9002
346 IP0 0.9001
347 6AI 0.9000
348 M4T 0.9000
349 JKE 0.8998
350 QDK 0.8998
351 KPL 0.8998
352 TPA 0.8996
353 DEN 0.8995
354 EGD 0.8992
355 CFI 0.8992
356 F60 0.8992
357 H4N 0.8991
358 HX3 0.8991
359 26D 0.8991
360 DHB 0.8991
361 14O 0.8990
362 PAC 0.8989
363 2IM 0.8987
364 HQE 0.8986
365 TZL 0.8986
366 IND 0.8986
367 2YU 0.8985
368 QY9 0.8985
369 TH0 0.8983
370 JAE 0.8981
371 CEJ 0.8979
372 CP 0.8978
373 MUC 0.8977
374 NNO 0.8977
375 VNJ 0.8976
376 E60 0.8973
377 3SL 0.8972
378 2K4 0.8972
379 7N0 0.8972
380 NLP 0.8972
381 JLZ 0.8971
382 PXY 0.8971
383 MLM 0.8970
384 GLL 0.8969
385 3HR 0.8969
386 3BZ 0.8968
387 AX7 0.8968
388 4ZE 0.8968
389 93B 0.8967
390 FBM 0.8967
391 URF 0.8966
392 PGA 0.8966
393 GG6 0.8965
394 C2A 0.8964
395 XUL 0.8964
396 BAE 0.8964
397 2XX 0.8963
398 XYL 0.8962
399 AL0 0.8962
400 OKG 0.8962
401 OXQ 0.8959
402 CRS 0.8959
403 BZI 0.8957
404 23B 0.8956
405 CYH 0.8956
406 PIH 0.8955
407 GGL 0.8955
408 IXW 0.8955
409 ONL 0.8954
410 PLQ 0.8954
411 TH7 0.8953
412 HEW 0.8953
413 Y8I 0.8953
414 25T 0.8953
415 47J 0.8951
416 ETX 0.8951
417 MWM 0.8947
418 HAI 0.8946
419 25R 0.8946
420 54D 0.8945
421 2IT 0.8945
422 CXL 0.8944
423 40O 0.8943
424 XBZ 0.8943
425 PAH 0.8942
426 TTO 0.8940
427 3AB 0.8938
428 URA 0.8935
429 1MC 0.8935
430 X1S 0.8933
431 3PP 0.8932
432 MTD 0.8932
433 HYA 0.8930
434 BZ3 0.8929
435 93K 0.8929
436 R67 0.8926
437 DHR 0.8926
438 JZ2 0.8924
439 MMU 0.8923
440 BZF 0.8923
441 P9P 0.8922
442 LZ1 0.8922
443 GBD 0.8922
444 ISU 0.8922
445 JAB 0.8921
446 A1U 0.8920
447 9TY 0.8920
448 AHB 0.8920
449 PPR 0.8919
450 8NY 0.8917
451 4SV 0.8916
452 DA1 0.8915
453 5FX 0.8914
454 ACA 0.8914
455 DTT 0.8913
456 M3T 0.8910
457 FHB 0.8910
458 HMH 0.8909
459 FPN 0.8909
460 URP 0.8909
461 RCO 0.8908
462 284 0.8908
463 SNE 0.8907
464 2AC 0.8906
465 FEH 0.8904
466 FSG 0.8902
467 2MI 0.8900
468 GJZ 0.8900
469 BUQ 0.8900
470 3CH 0.8899
471 RBJ 0.8898
472 HHN 0.8897
473 4A3 0.8895
474 4NC 0.8895
475 270 0.8895
476 DPF 0.8895
477 S2G 0.8894
478 F9P 0.8892
479 MR1 0.8891
480 PAE 0.8891
481 2HO 0.8890
482 9TW 0.8890
483 3SK 0.8887
484 DGL 0.8885
485 P72 0.8884
486 0R1 0.8884
487 HT4 0.8883
488 5MH 0.8883
489 4H2 0.8883
490 FPY 0.8883
491 TM7 0.8882
492 3OH 0.8881
493 HL5 0.8881
494 2HA 0.8880
495 TMZ 0.8879
496 3HM 0.8878
497 B3R 0.8877
498 FBJ 0.8874
499 1WD 0.8872
500 MYJ 0.8872
501 CHB 0.8872
502 7WV 0.8871
503 4JP 0.8870
504 F9Y 0.8869
505 GOJ 0.8867
506 MPI 0.8866
507 SC2 0.8865
508 KSW 0.8865
509 8H8 0.8864
510 MMZ 0.8860
511 7C3 0.8859
512 258 0.8858
513 I4B 0.8858
514 0V5 0.8857
515 URS 0.8857
516 BNF 0.8855
517 O7U 0.8855
518 H3M 0.8853
519 5OB 0.8853
520 1SH 0.8851
521 DCL 0.8851
522 OXZ 0.8851
523 RUU 0.8850
524 PEQ 0.8849
525 GXV 0.8849
526 34A 0.8849
527 MB3 0.8849
528 LDP 0.8847
529 GVH 0.8846
530 MPH 0.8844
531 MBN 0.8844
532 PLU 0.8840
533 TDR 0.8838
534 BVF 0.8838
535 O8Y 0.8837
536 M6W 0.8836
537 1P3 0.8834
538 XYD 0.8833
539 ICF 0.8829
540 8CL 0.8828
541 NSP 0.8827
542 23A 0.8827
543 CIG 0.8826
544 DFB 0.8826
545 LYS 0.8826
546 KP6 0.8825
547 5HN 0.8822
548 2MP 0.8821
549 DGN 0.8821
550 826 0.8821
551 GLY GLY 0.8821
552 2AL 0.8821
553 D2P 0.8820
554 4ZC 0.8818
555 SME 0.8817
556 FYU 0.8813
557 24T 0.8813
558 5NU 0.8811
559 42J 0.8810
560 ICC 0.8808
561 T9G 0.8801
562 34V 0.8801
563 174 0.8800
564 LG5 0.8800
565 WTZ 0.8798
566 6X8 0.8795
567 PRA 0.8795
568 HYN 0.8793
569 5XC 0.8792
570 OHP 0.8790
571 WOT 0.8790
572 24B 0.8789
573 3AP 0.8789
574 AOA 0.8788
575 A20 0.8787
576 GLY ALA 0.8787
577 ZZT 0.8784
578 PYD 0.8781
579 RNS 0.8780
580 LG3 0.8778
581 I1E 0.8777
582 H76 0.8774
583 HTS 0.8772
584 4HA 0.8772
585 13P 0.8769
586 268 0.8768
587 TLD 0.8768
588 BE7 0.8764
589 PG0 0.8764
590 CYT 0.8764
591 2AP 0.8763
592 43M 0.8758
593 BEW 0.8755
594 4AP 0.8755
595 LAC 0.8752
596 8GF 0.8752
597 XX2 0.8751
598 LRH 0.8751
599 2CH 0.8750
600 SD4 0.8746
601 938 0.8746
602 PZM 0.8745
603 ECE 0.8745
604 N4B 0.8741
605 TMT 0.8738
606 9X6 0.8737
607 HMU 0.8736
608 PAF 0.8734
609 SHA 0.8734
610 HVK 0.8730
611 5UC 0.8728
612 KMH 0.8727
613 1CB 0.8727
614 MLE 0.8721
615 GP9 0.8717
616 P3K 0.8716
617 HRZ 0.8714
618 32O 0.8711
619 Q88 0.8708
620 1DW 0.8708
621 MEV 0.8708
622 4XX 0.8707
623 ICP 0.8706
624 BDR 0.8695
625 LGA 0.8689
626 4JO 0.8686
627 7A8 0.8684
628 9PO 0.8684
629 2FT 0.8678
630 4AX 0.8678
631 XIX 0.8674
632 URO 0.8672
633 BHH 0.8667
634 RNT 0.8666
635 LNO 0.8664
636 SR1 0.8656
637 2EH 0.8655
638 AML 0.8652
639 4M0 0.8652
640 LT1 0.8650
641 3OM 0.8643
642 M2H 0.8640
643 ACH 0.8630
644 Z6J 0.8626
645 G4D 0.8618
646 IUR 0.8617
647 NYL 0.8608
648 FOC 0.8606
649 NBN 0.8590
650 1GP 0.8574
651 35C 0.8557
652 QOS 0.8541
653 OXE 0.8541
654 KTA 0.8533
655 SEP 0.8532
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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