Receptor
PDB id Resolution Class Description Source Keywords
5WSY 2 Å NON-ENZYME: OTHER THE COMPLEX STRUCTURE OF SAV606 WITH N-CARBOXYMETHYL-3-AMINO STREPTOMYCES AVERMITILIS (STRAIN ATCC DSM 46492 / JCM 5070 / NBRC 14893 / NCIMB 12804 / NRRL 81654680) THIOESTERASE HOTDOG FOLD HYDROLASE
Ref.: STRUCTURAL ANALYSIS OF THE DUAL-FUNCTION THIOESTERA UNRAVELS THE MECHANISM OF MICHAEL ADDITION OF GLYCI ALPHA , BETA-UNSATURATED THIOESTER. J. BIOL. CHEM. V. 292 10926 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7UC B:201;
A:201;
 Valid;
Valid;
 none;
none;
 submit data
161.156 C6 H11 N O4 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WSY 2 Å NON-ENZYME: OTHER THE COMPLEX STRUCTURE OF SAV606 WITH N-CARBOXYMETHYL-3-AMINO STREPTOMYCES AVERMITILIS (STRAIN ATCC DSM 46492 / JCM 5070 / NBRC 14893 / NCIMB 12804 / NRRL 81654680) THIOESTERASE HOTDOG FOLD HYDROLASE
Ref.: STRUCTURAL ANALYSIS OF THE DUAL-FUNCTION THIOESTERA UNRAVELS THE MECHANISM OF MICHAEL ADDITION OF GLYCI ALPHA , BETA-UNSATURATED THIOESTER. J. BIOL. CHEM. V. 292 10926 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5WSY - 7UC C6 H11 N O4 C[C@H](CC(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5WSY - 7UC C6 H11 N O4 C[C@H](CC(....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5WSY - 7UC C6 H11 N O4 C[C@H](CC(....
2 2PFC - PLM C16 H32 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7UC; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 7UC 1 1
2 SAR 0.428571 0.625
3 E79 0.405405 0.685714
Similar Ligands (3D)
Ligand no: 1; Ligand: 7UC; Similar ligands found: 477
No: Ligand Similarity coefficient
1 DZA 0.9502
2 0L1 0.9498
3 KMH 0.9485
4 NF3 0.9462
5 GLU 0.9423
6 ENV 0.9401
7 5XB 0.9399
8 DXG 0.9396
9 AKG 0.9342
10 ONL 0.9328
11 GLN 0.9317
12 UN1 0.9293
13 HIS 0.9281
14 GUA 0.9277
15 OGA 0.9276
16 9J3 0.9262
17 SSC 0.9238
18 41K 0.9236
19 6JN 0.9229
20 PDC 0.9226
21 AG2 0.9223
22 B3M 0.9222
23 S2G 0.9221
24 PRO GLY 0.9221
25 9SE 0.9209
26 5LD 0.9202
27 2IT 0.9200
28 ENW 0.9196
29 GPF 0.9187
30 PD2 0.9186
31 X1R 0.9185
32 LYS 0.9182
33 MHN 0.9178
34 OAA 0.9171
35 GPJ 0.9166
36 2FT 0.9159
37 HBU 0.9150
38 AZM 0.9145
39 DEZ 0.9145
40 DGN 0.9135
41 LUQ 0.9124
42 3YP 0.9123
43 MHO 0.9122
44 MAH 0.9116
45 AHN 0.9116
46 7O4 0.9115
47 ACA 0.9110
48 CCB 0.9107
49 152 0.9107
50 OVM 0.9104
51 6XA 0.9100
52 GVM 0.9094
53 HPN 0.9090
54 DGL 0.9090
55 RAT 0.9082
56 S8V 0.9078
57 3AL 0.9078
58 GLY GLY GLY 0.9072
59 S7A 0.9070
60 2HG 0.9069
61 3PG 0.9068
62 KQY 0.9068
63 E4P 0.9063
64 2AL 0.9063
65 FOM 0.9062
66 9ON 0.9061
67 OW7 0.9060
68 LPK 0.9057
69 PJL 0.9057
70 GVA 0.9054
71 DHI 0.9053
72 DII 0.9046
73 OW4 0.9046
74 KDG 0.9045
75 N6C 0.9038
76 M44 0.9035
77 7BC 0.9034
78 URP 0.9034
79 KPC 0.9031
80 NWH 0.9029
81 GLR 0.9029
82 OOG 0.9029
83 SHV 0.9029
84 SRT 0.9025
85 ORN 0.9025
86 4LR 0.9021
87 NLE 0.9016
88 GCO 0.9015
89 MET 0.9013
90 ICO 0.9012
91 SEP 0.9011
92 GAE 0.9010
93 URO 0.9008
94 4TB 0.9006
95 K4V 0.9005
96 SOR 0.9005
97 MZM 0.9003
98 F12 0.9001
99 8G0 0.9001
100 TAR 0.8999
101 PPK 0.8998
102 7OD 0.8998
103 O45 0.8998
104 LX1 0.8993
105 3MB 0.8992
106 GGL 0.8991
107 3HG 0.8983
108 RNS 0.8982
109 M5E 0.8982
110 NSD 0.8979
111 ARG 0.8978
112 8EW 0.8976
113 HL5 0.8975
114 SD4 0.8975
115 TIH 0.8971
116 PUE 0.8970
117 FK8 0.8970
118 GLY GLY 0.8969
119 NPI 0.8967
120 2J3 0.8963
121 CS2 0.8963
122 463 0.8962
123 3CR 0.8962
124 3LR 0.8960
125 492 0.8960
126 RBL 0.8959
127 ALA ALA 0.8956
128 R20 0.8956
129 DXP 0.8956
130 FOC 0.8953
131 RD4 0.8953
132 5DL 0.8952
133 B3U 0.8952
134 RNO 0.8948
135 OCA 0.8946
136 NNH 0.8946
137 IXW 0.8946
138 3PO 0.8940
139 FIX 0.8940
140 DLY 0.8939
141 5RP 0.8937
142 CIT 0.8936
143 8SZ 0.8934
144 OYA 0.8933
145 AE3 0.8932
146 RNT 0.8928
147 9YT 0.8928
148 LXP 0.8923
149 RB5 0.8921
150 Q9Z 0.8921
151 KPA 0.8921
152 LGT 0.8921
153 NLQ 0.8920
154 13P 0.8920
155 1BN 0.8919
156 I38 0.8918
157 PSJ 0.8918
158 11C 0.8916
159 RES 0.8915
160 FUD 0.8914
161 1L5 0.8909
162 HFA 0.8909
163 98J 0.8907
164 GLO 0.8907
165 SNO 0.8905
166 1HS 0.8903
167 MEV 0.8903
168 DAR 0.8901
169 M5B 0.8898
170 RKV 0.8898
171 MUC 0.8896
172 LLH 0.8896
173 XIZ 0.8895
174 DIR 0.8894
175 G3P 0.8893
176 7MW 0.8892
177 A3M 0.8889
178 ICT 0.8889
179 C2Y 0.8889
180 RJY 0.8888
181 OSE 0.8887
182 CIR 0.8886
183 LNO 0.8885
184 CUW 0.8884
185 LMR 0.8884
186 J9Q 0.8883
187 HPP 0.8881
188 TIU 0.8881
189 6HN 0.8879
190 HCI 0.8877
191 TEG 0.8877
192 TRC 0.8874
193 6NT 0.8872
194 DLT 0.8871
195 TCA 0.8870
196 NMH 0.8870
197 DA4 0.8867
198 PG0 0.8865
199 OEG 0.8864
200 CLT 0.8864
201 DPF 0.8861
202 SPV 0.8858
203 AJ3 0.8853
204 TAG 0.8851
205 8WQ 0.8851
206 GOJ 0.8849
207 1F1 0.8849
208 DNF 0.8847
209 DER 0.8846
210 IAC 0.8845
211 LFC 0.8845
212 L14 0.8844
213 EGV 0.8840
214 AMH 0.8840
215 HF2 0.8839
216 2ZM 0.8839
217 HGA 0.8839
218 PGH 0.8837
219 0CG 0.8835
220 GGB 0.8835
221 PML 0.8833
222 ZZU 0.8831
223 ROR 0.8831
224 SYM 0.8828
225 NCD 0.8828
226 PHE 0.8827
227 SHI 0.8827
228 MZT 0.8827
229 R52 0.8826
230 DOR 0.8825
231 M75 0.8824
232 P23 0.8824
233 DPN 0.8823
234 SOL 0.8823
235 LVD 0.8821
236 HG3 0.8821
237 4A5 0.8818
238 TPO 0.8816
239 795 0.8815
240 QDK 0.8815
241 FLC 0.8814
242 XLS 0.8813
243 TX4 0.8812
244 K7M 0.8812
245 GRQ 0.8811
246 23J 0.8811
247 KTA 0.8808
248 2FM 0.8807
249 NVU 0.8807
250 5OB 0.8806
251 LEL 0.8804
252 ILO 0.8801
253 011 0.8801
254 J0Z 0.8801
255 0LH 0.8799
256 F31 0.8797
257 5RN 0.8795
258 XYL 0.8795
259 Q07 0.8795
260 RUJ 0.8794
261 GAB 0.8793
262 NFA 0.8793
263 64Z 0.8793
264 PEZ 0.8792
265 EOU 0.8790
266 0VT 0.8789
267 ONH 0.8788
268 EKN 0.8786
269 AL0 0.8786
270 G8M 0.8785
271 HJ7 0.8784
272 MLY 0.8784
273 2F6 0.8783
274 PO6 0.8782
275 C5A 0.8780
276 NLP 0.8780
277 BL0 0.8779
278 4TP 0.8779
279 650 0.8778
280 4ZD 0.8777
281 OKG 0.8777
282 RB0 0.8776
283 OTD 0.8775
284 TRA 0.8773
285 6NA 0.8772
286 3OC 0.8771
287 HPL 0.8770
288 G3H 0.8769
289 329 0.8766
290 5HY 0.8764
291 GV9 0.8764
292 GP9 0.8760
293 SME 0.8760
294 5XA 0.8760
295 ORO 0.8758
296 1AL 0.8757
297 VM1 0.8756
298 DHS 0.8755
299 40F 0.8754
300 XQB 0.8754
301 7C3 0.8753
302 MTL 0.8753
303 HCT 0.8752
304 4SD 0.8752
305 6ZX 0.8748
306 XI7 0.8747
307 II6 0.8746
308 D3G 0.8744
309 56D 0.8744
310 HSO 0.8743
311 5NI 0.8742
312 3QO 0.8742
313 2UZ 0.8742
314 DA3 0.8742
315 GLY ASP 0.8742
316 P80 0.8741
317 FM4 0.8740
318 CXP 0.8739
319 61M 0.8739
320 49F 0.8738
321 P22 0.8738
322 3VW 0.8737
323 JB8 0.8737
324 GBN 0.8737
325 BHU 0.8734
326 KDF 0.8734
327 RA7 0.8733
328 TLA 0.8733
329 16D 0.8731
330 5XC 0.8729
331 3HB 0.8729
332 BZ3 0.8728
333 SSB 0.8728
334 58X 0.8726
335 M74 0.8726
336 AHC 0.8725
337 OVV 0.8724
338 M45 0.8722
339 M1E 0.8721
340 MS9 0.8721
341 FBF 0.8720
342 N9J 0.8718
343 JZA 0.8716
344 NFQ 0.8714
345 LTL 0.8713
346 M2K 0.8712
347 TSR 0.8711
348 2PG 0.8709
349 OCT 0.8708
350 AVI 0.8706
351 SG3 0.8705
352 XUL 0.8704
353 DE5 0.8702
354 6HO 0.8702
355 1X4 0.8701
356 QUS 0.8700
357 M6H 0.8700
358 SHA 0.8699
359 4HM 0.8699
360 R9M 0.8697
361 CDT 0.8696
362 PBN 0.8696
363 I3A 0.8696
364 GGG 0.8694
365 3BU 0.8694
366 LYN 0.8693
367 BGC 0.8692
368 N4E 0.8692
369 363 0.8692
370 DIA 0.8691
371 D1X 0.8691
372 5WZ 0.8689
373 K6V 0.8688
374 AOS 0.8687
375 EWG 0.8686
376 PPT 0.8686
377 HLD 0.8684
378 F98 0.8683
379 1N5 0.8681
380 51R 0.8680
381 3NT 0.8677
382 2FY 0.8676
383 2D8 0.8673
384 A5P 0.8673
385 HYA 0.8672
386 D2G 0.8672
387 42C 0.8669
388 VNL 0.8669
389 3OM 0.8669
390 5FX 0.8668
391 E8U 0.8666
392 0OL 0.8665
393 53C 0.8663
394 SPD 0.8663
395 S2P 0.8658
396 QFJ 0.8658
397 9DG 0.8657
398 MLZ 0.8657
399 OIA 0.8657
400 RMN 0.8657
401 1PS 0.8657
402 SLZ 0.8656
403 AOR 0.8655
404 129 0.8654
405 ISD 0.8652
406 GLY CYS 0.8651
407 AH8 0.8651
408 GLY PRO 0.8651
409 EHM 0.8646
410 4TU 0.8646
411 IWT 0.8645
412 MMS 0.8645
413 URC 0.8644
414 PRA 0.8644
415 HIC 0.8642
416 HPO 0.8638
417 1GP 0.8636
418 LZ5 0.8633
419 FA0 0.8632
420 3AB 0.8632
421 CYX 0.8632
422 G88 0.8629
423 DYT 0.8629
424 9GB 0.8629
425 RM1 0.8627
426 0JD 0.8626
427 Q03 0.8626
428 GUN 0.8625
429 GRO 0.8625
430 PBA 0.8624
431 HMS 0.8622
432 VFG 0.8622
433 6FG 0.8620
434 P7Y 0.8613
435 DHM 0.8612
436 HSA 0.8610
437 1H1 0.8609
438 5WY 0.8605
439 TZP 0.8605
440 FBW 0.8605
441 4HC 0.8605
442 MR1 0.8601
443 39U 0.8600
444 4M0 0.8600
445 0NX 0.8600
446 BPN 0.8599
447 DED 0.8599
448 SKM 0.8599
449 DOB 0.8599
450 S0W 0.8595
451 8VN 0.8593
452 MEQ 0.8586
453 XAN 0.8582
454 2JJ 0.8582
455 3MF 0.8581
456 U7E 0.8578
457 G01 0.8576
458 EUG 0.8574
459 GTQ 0.8574
460 XRX 0.8568
461 NXA 0.8568
462 A7N 0.8566
463 54G 0.8562
464 4CS 0.8562
465 HIO 0.8561
466 SKG 0.8559
467 BHL 0.8550
468 428 0.8548
469 NK5 0.8546
470 EV0 0.8546
471 5RG 0.8544
472 5CU 0.8539
473 DMA 0.8535
474 F06 0.8530
475 N2I 0.8529
476 Q24 0.8527
477 WCE 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WSY; Ligand: 7UC; 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: 5wsy.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5WSY; Ligand: 7UC; 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: 5wsy.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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