Receptor
PDB id Resolution Class Description Source Keywords
5MZZ 2.3 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF THE DECARBOXYLASE AIBA/AIBB IN COMPLEX METHYLGLUTACONATE MYXOCOCCUS XANTHUS (STRAIN DK 1622) DECARBOXYLASE COA TRANSFERASE LIKE FOLD 3-METHYLGLUTACONAT
Ref.: AIBA/AIBB INDUCES AN INTRAMOLECULAR DECARBOXYLATION ISOVALERATE BIOSYNTHESIS BY MYXOCOCCUS XANTHUS. ANGEW. CHEM. INT. ED. ENGL. V. 56 9986 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT D:303;
C:301;
 Invalid;
Invalid;
 none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
GOL B:302;
A:301;
D:302;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
8EW B:301;
D:301;
 Valid;
Valid;
 none;
none;
 submit data
144.125 C6 H8 O4 CC(=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5MZY 1.6 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF THE DECARBOXYLASE AIBA/AIBB IN COMPLEX POSSIBLE TRANSITION STATE ANALOG MYXOCOCCUS XANTHUS (STRAIN DK 1622) DECARBOXYLASE COA TRANSFERASE LIKE FOLD TRANSITION STATE ALYASE
Ref.: AIBA/AIBB INDUCES AN INTRAMOLECULAR DECARBOXYLATION ISOVALERATE BIOSYNTHESIS BY MYXOCOCCUS XANTHUS. ANGEW. CHEM. INT. ED. ENGL. V. 56 9986 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 5MZZ - 8EW C6 H8 O4 CC(=CC(=O)....
2 5MZY - 8EZ C8 H14 O2 C[C@H]1CCC....
3 5MZX - 4PS C11 H24 N2 O10 P2 S CC(C)(CO[P....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 277 families.
1 5MZZ - 8EW C6 H8 O4 CC(=CC(=O)....
2 5MZY - 8EZ C8 H14 O2 C[C@H]1CCC....
3 5MZX - 4PS C11 H24 N2 O10 P2 S CC(C)(CO[P....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 5MZZ - 8EW C6 H8 O4 CC(=CC(=O)....
2 5MZY - 8EZ C8 H14 O2 C[C@H]1CCC....
3 5MZX - 4PS C11 H24 N2 O10 P2 S CC(C)(CO[P....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 8EW; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 8EW 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 8EW; Similar ligands found: 482
No: Ligand Similarity coefficient
1 6JN 0.9844
2 GUA 0.9665
3 98J 0.9564
4 NXA 0.9526
5 MLT 0.9496
6 KMH 0.9487
7 AKG 0.9463
8 5XB 0.9457
9 GLU 0.9440
10 LEU 0.9439
11 OAA 0.9424
12 ASP 0.9412
13 OEG 0.9404
14 ASN 0.9399
15 OGA 0.9374
16 PEP 0.9367
17 TIU 0.9367
18 DZA 0.9346
19 ROR 0.9341
20 GLN 0.9332
21 CIZ 0.9320
22 3HG 0.9314
23 TAR 0.9309
24 URP 0.9306
25 3S5 0.9301
26 HBU 0.9298
27 IXW 0.9281
28 LNO 0.9273
29 DAS 0.9263
30 152 0.9258
31 R9S 0.9255
32 AG2 0.9255
33 0VT 0.9255
34 TEO 0.9252
35 7BC 0.9246
36 R9M 0.9246
37 HCI 0.9246
38 AUD 0.9245
39 LMR 0.9233
40 DII 0.9229
41 AT3 0.9228
42 QY9 0.9212
43 C5A 0.9211
44 TLA 0.9211
45 HIO 0.9205
46 DGL 0.9204
47 HZP 0.9203
48 IOM 0.9197
49 OKG 0.9194
50 2HG 0.9192
51 A3M 0.9190
52 FOC 0.9185
53 CMS 0.9182
54 SRT 0.9179
55 MAH 0.9175
56 GVM 0.9173
57 3YP 0.9169
58 MEV 0.9166
59 2AL 0.9164
60 DGN 0.9162
61 SOR 0.9161
62 SIN 0.9160
63 41K 0.9158
64 9X6 0.9157
65 OEM 0.9156
66 JYD 0.9154
67 EHM 0.9150
68 9SE 0.9149
69 2IT 0.9149
70 2PG 0.9140
71 1CO 0.9136
72 CRN 0.9136
73 HCS 0.9132
74 OOG 0.9124
75 DHI 0.9120
76 UGC 0.9119
77 SPV 0.9119
78 URQ 0.9118
79 ORN 0.9113
80 CCB 0.9109
81 9J3 0.9108
82 PZI 0.9108
83 K6V 0.9107
84 PCA 0.9104
85 S2G 0.9101
86 N8P 0.9100
87 9ON 0.9099
88 BE2 0.9098
89 SC2 0.9096
90 MLE 0.9096
91 AOS 0.9094
92 QDK 0.9089
93 ITN 0.9088
94 XLS 0.9081
95 SAL 0.9081
96 OSE 0.9075
97 SEP 0.9075
98 4LR 0.9074
99 G3P 0.9073
100 FK8 0.9073
101 URO 0.9069
102 6NA 0.9069
103 FOM 0.9067
104 PG3 0.9066
105 49F 0.9065
106 HSE 0.9064
107 TRA 0.9062
108 3PG 0.9057
109 COI 0.9056
110 PPR 0.9055
111 NLE 0.9054
112 FPK 0.9053
113 MUC 0.9052
114 XYL 0.9050
115 5HY 0.9050
116 LPK 0.9045
117 RAT 0.9044
118 GGL 0.9043
119 2CO 0.9042
120 GRO 0.9040
121 N7P 0.9039
122 LFC 0.9037
123 DAL DAL 0.9036
124 3SL 0.9031
125 M45 0.9030
126 0V5 0.9029
127 3AB 0.9027
128 GPF 0.9022
129 SD4 0.9021
130 MAE 0.9021
131 HTX 0.9020
132 ICF 0.9018
133 GLO 0.9017
134 RUJ 0.9017
135 AL0 0.9017
136 DPF 0.9017
137 TRC 0.9017
138 NVA 0.9016
139 I2M 0.9011
140 SHV 0.9010
141 3OC 0.9010
142 2FT 0.9008
143 XUL 0.9008
144 40E 0.9008
145 IP8 0.9004
146 ZGL 0.9001
147 HIS 0.8999
148 PHE 0.8998
149 N6C 0.8991
150 9RW 0.8989
151 HDA 0.8985
152 AHB 0.8985
153 2AS 0.8985
154 FBV 0.8983
155 2DR 0.8982
156 AHN 0.8979
157 7UC 0.8976
158 MTL 0.8975
159 PAF 0.8973
160 PEQ 0.8972
161 RNS 0.8972
162 B3M 0.8966
163 13P 0.8964
164 CHH 0.8964
165 8EZ 0.8963
166 ACA 0.8962
167 GPJ 0.8960
168 FUM 0.8959
169 3U4 0.8956
170 GBN 0.8954
171 ES6 0.8954
172 TIH 0.8952
173 THE 0.8949
174 GAG 0.8948
175 DHS 0.8948
176 PGH 0.8948
177 DOR 0.8945
178 SOL 0.8943
179 S8V 0.8943
180 MHO 0.8942
181 SKG 0.8941
182 4SD 0.8940
183 VKC 0.8939
184 5FX 0.8938
185 IP0 0.8938
186 7A8 0.8938
187 PAH 0.8937
188 O7U 0.8935
189 XBT 0.8931
190 JKE 0.8931
191 ONL 0.8930
192 HPA 0.8928
193 9X7 0.8927
194 RBL 0.8926
195 NCD 0.8926
196 3SK 0.8926
197 24B 0.8926
198 173 0.8925
199 FYU 0.8924
200 LUQ 0.8923
201 P4B 0.8923
202 GTQ 0.8922
203 3BU 0.8919
204 9TY 0.8918
205 TPO 0.8917
206 GLL 0.8917
207 MD0 0.8916
208 BHH 0.8916
209 IHG 0.8914
210 7WG 0.8911
211 CS2 0.8909
212 ZBT 0.8909
213 PEZ 0.8907
214 54G 0.8906
215 5NU 0.8905
216 MET 0.8904
217 M44 0.8904
218 RIB 0.8904
219 RB5 0.8902
220 PSJ 0.8898
221 60P 0.8897
222 XYP 0.8897
223 6M4 0.8897
224 HHI 0.8897
225 LYS 0.8895
226 TMH 0.8895
227 ILE 0.8893
228 SHO 0.8893
229 9YT 0.8892
230 4MV 0.8892
231 GLY PRO 0.8892
232 DYT 0.8891
233 RSF 0.8890
234 3HB 0.8887
235 ALA ALA 0.8883
236 PG0 0.8881
237 RB0 0.8880
238 IFM 0.8878
239 URA 0.8877
240 GAB 0.8876
241 6LW 0.8875
242 PPY 0.8874
243 650 0.8874
244 SKJ 0.8873
245 VNJ 0.8872
246 ATH 0.8871
247 TZL 0.8871
248 5RG 0.8870
249 GAL 0.8870
250 DAB 0.8869
251 1SA 0.8867
252 SDD 0.8866
253 HL5 0.8866
254 8GL 0.8865
255 MSE 0.8865
256 IT9 0.8864
257 UYA 0.8860
258 SME 0.8854
259 HYA 0.8854
260 RNT 0.8854
261 JZ3 0.8852
262 AN0 0.8851
263 RMN 0.8851
264 2LP 0.8851
265 TAG 0.8848
266 8OZ 0.8847
267 G2H 0.8847
268 XSP 0.8846
269 NMG 0.8846
270 ONH 0.8844
271 4TB 0.8844
272 NMJ 0.8843
273 MED 0.8842
274 284 0.8841
275 TZE 0.8840
276 5CU 0.8839
277 G3H 0.8838
278 PBE 0.8836
279 51R 0.8835
280 23W 0.8833
281 6CS 0.8833
282 2RH 0.8831
283 GLY CYS 0.8831
284 KMT 0.8829
285 7C3 0.8827
286 G4D 0.8826
287 IPB 0.8825
288 DOB 0.8823
289 J0Z 0.8823
290 DPJ 0.8823
291 DLY 0.8821
292 CDV 0.8818
293 ICT 0.8817
294 1AL 0.8816
295 53C 0.8814
296 FUL 0.8812
297 3LR 0.8812
298 LTL 0.8812
299 SHF 0.8811
300 0OC 0.8810
301 HPY 0.8810
302 9TZ 0.8809
303 NFQ 0.8809
304 RIP 0.8807
305 GP9 0.8807
306 OXZ 0.8803
307 11C 0.8803
308 DMV 0.8801
309 RAM 0.8801
310 CRS 0.8800
311 SKM 0.8796
312 F9P 0.8795
313 3AL 0.8794
314 MRZ 0.8794
315 DIR 0.8792
316 FEH 0.8791
317 MAN 0.8790
318 FLC 0.8789
319 4CS 0.8787
320 DAV 0.8786
321 HY3 0.8784
322 9GB 0.8781
323 DTL 0.8781
324 HYP 0.8780
325 CIT 0.8779
326 MRY 0.8776
327 FA0 0.8776
328 CXP 0.8776
329 JZ4 0.8776
330 OHP 0.8773
331 AHR 0.8772
332 ACH 0.8770
333 1X4 0.8770
334 MEQ 0.8770
335 HFA 0.8768
336 GCO 0.8768
337 1GP 0.8767
338 XIZ 0.8766
339 E4P 0.8766
340 1LN 0.8765
341 UN1 0.8765
342 64K 0.8764
343 KDG 0.8762
344 129 0.8761
345 261 0.8760
346 7N0 0.8760
347 SF6 0.8757
348 SSN 0.8757
349 54D 0.8756
350 CUW 0.8755
351 HPV 0.8755
352 Q9Z 0.8753
353 FSG 0.8752
354 FUF 0.8750
355 P22 0.8749
356 AC5 0.8747
357 ASC 0.8746
358 7WV 0.8743
359 OW4 0.8741
360 5M0 0.8740
361 FQI 0.8740
362 HMS 0.8740
363 NLP 0.8739
364 4SV 0.8739
365 5XA 0.8736
366 SJ5 0.8736
367 L3Q 0.8736
368 51F 0.8733
369 GG6 0.8733
370 KPL 0.8732
371 BDF 0.8731
372 ARB 0.8727
373 JZ1 0.8727
374 0MK 0.8727
375 SHI 0.8725
376 3PO 0.8725
377 8GC 0.8725
378 GBD 0.8724
379 KDF 0.8724
380 BSX 0.8724
381 DMJ 0.8724
382 UY7 0.8723
383 GZ3 0.8712
384 VAH 0.8711
385 II6 0.8709
386 FUD 0.8709
387 FPY 0.8708
388 DFB 0.8707
389 ZZT 0.8706
390 269 0.8704
391 M6H 0.8704
392 FUC 0.8703
393 CNL 0.8702
394 FUB 0.8701
395 3V4 0.8701
396 BZX 0.8701
397 C2A 0.8696
398 REL 0.8696
399 42C 0.8696
400 K6H 0.8694
401 KOJ 0.8694
402 NSP 0.8690
403 4M0 0.8689
404 95Z 0.8687
405 APG 0.8687
406 M74 0.8686
407 XYS 0.8683
408 AZF 0.8681
409 ICO 0.8680
410 32O 0.8680
411 DHM 0.8680
412 BHA 0.8680
413 HG3 0.8675
414 1P3 0.8675
415 8SZ 0.8675
416 GLC 0.8674
417 WTZ 0.8673
418 16D 0.8672
419 0CG 0.8671
420 HPN 0.8668
421 LER 0.8667
422 1SP 0.8665
423 PPK 0.8663
424 IPM 0.8654
425 1AB 0.8654
426 DZX 0.8653
427 PO6 0.8653
428 N9J 0.8650
429 GLF 0.8647
430 LCN 0.8646
431 5RN 0.8645
432 XM0 0.8645
433 SF9 0.8644
434 FP1 0.8643
435 ARA 0.8642
436 FRU 0.8642
437 34V 0.8641
438 LRH 0.8640
439 4HM 0.8636
440 MPJ 0.8636
441 ARW 0.8632
442 DCL 0.8632
443 H95 0.8631
444 HGA 0.8629
445 AGK 0.8627
446 YCP 0.8622
447 LGC 0.8621
448 RJY 0.8621
449 IFL 0.8617
450 GIF 0.8615
451 B3U 0.8612
452 HIC 0.8609
453 XXR 0.8604
454 QFH 0.8604
455 RCO 0.8604
456 DGJ 0.8602
457 VPR 0.8601
458 SX1 0.8600
459 47J 0.8598
460 5MK 0.8598
461 FW5 0.8597
462 PRY 0.8597
463 4RW 0.8592
464 S2P 0.8591
465 0L1 0.8589
466 H76 0.8586
467 LLH 0.8583
468 GYE 0.8576
469 23B 0.8576
470 DS0 0.8574
471 M2K 0.8571
472 3MV 0.8569
473 Q07 0.8565
474 CSS 0.8563
475 911 0.8563
476 LFR 0.8559
477 MES 0.8555
478 WOO 0.8553
479 ABE 0.8541
480 M2H 0.8535
481 F12 0.8532
482 4XR 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5MZY; Ligand: 8EZ; 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: 5mzy.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5MZY; Ligand: 8EZ; 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: 5mzy.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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