Receptor
PDB id Resolution Class Description Source Keywords
4MN7 2 Å NON-ENZYME: OTHER STRUCTURAL AND BIOCHEMICAL ANALYSIS OF TYPE II FREE METHIONI SULFOXIDE REDUCTASE FROM THERMOPLASMA ACIDOPHILUM THERMOPLASMA ACIDOPHILUM REDUCTASE OXIDOREDUCTASE
Ref.: STRUCTURAL AND BIOCHEMICAL ANALYSIS OF A TYPE II FR METHIONINE-R-SULFOXIDE REDUCTASE FROM THERMOPLASMA ACIDOPHILUM ARCH.BIOCHEM.BIOPHYS. V. 560 10 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SME B:500;
Valid;
none;
submit data
165.211 C5 H11 N O3 S C[S@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MN7 2 Å NON-ENZYME: OTHER STRUCTURAL AND BIOCHEMICAL ANALYSIS OF TYPE II FREE METHIONI SULFOXIDE REDUCTASE FROM THERMOPLASMA ACIDOPHILUM THERMOPLASMA ACIDOPHILUM REDUCTASE OXIDOREDUCTASE
Ref.: STRUCTURAL AND BIOCHEMICAL ANALYSIS OF A TYPE II FR METHIONINE-R-SULFOXIDE REDUCTASE FROM THERMOPLASMA ACIDOPHILUM ARCH.BIOCHEM.BIOPHYS. V. 560 10 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4MN7 - SME C5 H11 N O3 S C[S@@](=O)....
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 4MN7 - SME C5 H11 N O3 S C[S@@](=O)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4MN7 - SME C5 H11 N O3 S C[S@@](=O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SME; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 SME 1 1
2 MHO 1 1
3 MET 0.457143 0.717949
4 MED 0.457143 0.717949
5 ONL 0.428571 0.65
6 CSD 0.424242 0.659574
7 MSE 0.416667 0.658537
Similar Ligands (3D)
Ligand no: 1; Ligand: SME; Similar ligands found: 547
No: Ligand Similarity coefficient
1 AKG 0.9838
2 9ON 0.9798
3 OGA 0.9731
4 GLU 0.9674
5 GLN 0.9614
6 ORN 0.9571
7 SEP 0.9567
8 S2G 0.9537
9 O45 0.9519
10 GUA 0.9466
11 2HG 0.9464
12 GGL 0.9446
13 3PG 0.9408
14 2IT 0.9404
15 DGL 0.9403
16 LYS 0.9395
17 ASP 0.9379
18 DIR 0.9322
19 URS 0.9310
20 PNZ 0.9290
21 E5X 0.9278
22 ASN 0.9271
23 7C3 0.9265
24 DZA 0.9249
25 PEP 0.9244
26 NLE 0.9232
27 PHB 0.9225
28 TIH 0.9224
29 3LR 0.9220
30 0VT 0.9215
31 AMH 0.9209
32 4BZ 0.9209
33 HG3 0.9207
34 PZI 0.9207
35 MUC 0.9202
36 OAA 0.9201
37 SRT 0.9194
38 URO 0.9192
39 DGN 0.9189
40 PBA 0.9188
41 TCA 0.9185
42 MPJ 0.9178
43 MLT 0.9172
44 HL5 0.9172
45 K34 0.9171
46 8GL 0.9169
47 KMH 0.9168
48 HIS 0.9166
49 ANN 0.9165
50 HGA 0.9164
51 TYL 0.9161
52 DLY 0.9160
53 KMT 0.9160
54 13P 0.9154
55 NPO 0.9153
56 HSO 0.9152
57 SYM 0.9152
58 258 0.9150
59 HPV 0.9147
60 PAC 0.9147
61 LEU 0.9138
62 PO6 0.9138
63 BNF 0.9137
64 XIZ 0.9136
65 4NM 0.9135
66 3HG 0.9130
67 SKJ 0.9130
68 QY9 0.9127
69 LMR 0.9126
70 AL0 0.9126
71 259 0.9123
72 SYC 0.9121
73 CCU 0.9120
74 G3P 0.9118
75 OSE 0.9113
76 PAB 0.9106
77 9X6 0.9105
78 AG2 0.9089
79 2FT 0.9088
80 COI 0.9084
81 CCE 0.9084
82 ONH 0.9082
83 TAR 0.9078
84 GP9 0.9078
85 OKG 0.9075
86 UN1 0.9074
87 URQ 0.9071
88 K6H 0.9068
89 B85 0.9063
90 49F 0.9060
91 PEA 0.9056
92 LYN 0.9049
93 AMS 0.9049
94 3S5 0.9047
95 HBD 0.9046
96 PHU 0.9042
97 GLY GLY 0.9040
98 HHI 0.9038
99 ACA 0.9035
100 J9N 0.9034
101 NM3 0.9034
102 URP 0.9033
103 GPJ 0.9031
104 HCI 0.9030
105 OK7 0.9029
106 1SA 0.9028
107 7A8 0.9025
108 EOU 0.9024
109 PEL 0.9024
110 PGA 0.9024
111 OOG 0.9021
112 PHE 0.9021
113 MSR 0.9019
114 RAT 0.9018
115 N6C 0.9017
116 173 0.9012
117 PGH 0.9012
118 8SZ 0.9010
119 9X7 0.9010
120 HSE 0.9009
121 3OL 0.9007
122 MEQ 0.9005
123 4LR 0.9003
124 GZ3 0.9002
125 TIU 0.9000
126 PBZ 0.9000
127 HPN 0.8997
128 FOM 0.8997
129 DE5 0.8996
130 BHH 0.8996
131 HC4 0.8995
132 MHN 0.8995
133 LUQ 0.8994
134 0L1 0.8993
135 AT3 0.8992
136 6JN 0.8991
137 DAL DAL 0.8989
138 650 0.8985
139 1Y6 0.8985
140 HY1 0.8981
141 4MA 0.8979
142 PZM 0.8978
143 Q9Z 0.8977
144 CPZ 0.8976
145 MPH 0.8975
146 PMF 0.8975
147 OEG 0.8974
148 PRA 0.8973
149 R2P 0.8971
150 4WL 0.8969
151 SHV 0.8968
152 QMP 0.8966
153 AEG 0.8965
154 LFC 0.8964
155 HPS 0.8964
156 ESP 0.8962
157 2FM 0.8962
158 826 0.8960
159 Z82 0.8960
160 G3H 0.8958
161 CXF 0.8956
162 4P5 0.8952
163 SD4 0.8952
164 XYL 0.8952
165 RB5 0.8952
166 9J3 0.8949
167 BHA 0.8948
168 268 0.8946
169 IP8 0.8946
170 J0Z 0.8946
171 BEZ 0.8943
172 PG3 0.8942
173 HSM 0.8942
174 INO 0.8939
175 LDP 0.8939
176 4ZA 0.8937
177 FUD 0.8936
178 ESX 0.8934
179 2HO 0.8934
180 HCS 0.8933
181 1F1 0.8931
182 TYR 0.8931
183 SOR 0.8931
184 DOB 0.8929
185 BPN 0.8928
186 DQY 0.8926
187 BEN 0.8924
188 MPV 0.8924
189 M45 0.8922
190 RBL 0.8922
191 PPR 0.8920
192 7BC 0.8919
193 2D8 0.8919
194 B40 0.8918
195 KTA 0.8917
196 GJZ 0.8917
197 GPF 0.8917
198 ISZ 0.8916
199 11C 0.8915
200 E4P 0.8914
201 NYL 0.8911
202 HBU 0.8910
203 2BG 0.8909
204 5XC 0.8908
205 5XB 0.8907
206 3A9 0.8906
207 CFI 0.8906
208 N9J 0.8904
209 FUM 0.8900
210 0HO 0.8899
211 6NA 0.8899
212 BZ2 0.8899
213 CUW 0.8898
214 DHI 0.8898
215 N4B 0.8895
216 JAW 0.8895
217 CCD 0.8894
218 XRG 0.8893
219 NIZ 0.8892
220 PPY 0.8892
221 ACH 0.8890
222 ZGL 0.8889
223 BHO 0.8887
224 MTL 0.8886
225 AEF 0.8886
226 KPA 0.8885
227 A29 0.8885
228 F98 0.8885
229 A5E 0.8885
230 PC 0.8885
231 3QM 0.8885
232 LTL 0.8884
233 CHH 0.8884
234 174 0.8883
235 SW7 0.8882
236 I4B 0.8882
237 ROR 0.8881
238 HIO 0.8879
239 I1E 0.8879
240 DHB 0.8879
241 EHM 0.8878
242 M3H 0.8877
243 4MV 0.8874
244 FQI 0.8872
245 FOC 0.8869
246 2BX 0.8866
247 4M0 0.8863
248 SOL 0.8862
249 RTK 0.8861
250 CHB 0.8860
251 SIN 0.8856
252 PIY 0.8855
253 8EW 0.8854
254 AC6 0.8854
255 BNL 0.8850
256 MAE 0.8849
257 TSU 0.8846
258 PH3 0.8846
259 S2P 0.8846
260 8WO 0.8846
261 HBA 0.8845
262 36Y 0.8843
263 ENV 0.8843
264 4FA 0.8842
265 A3M 0.8841
266 4J8 0.8840
267 PIM 0.8839
268 SAF 0.8837
269 DYT 0.8837
270 YRL 0.8836
271 GOJ 0.8835
272 GVM 0.8835
273 SPV 0.8835
274 LNR 0.8834
275 XUL 0.8834
276 264 0.8832
277 F06 0.8832
278 4YO 0.8831
279 MES 0.8830
280 R20 0.8830
281 CSS 0.8827
282 HMS 0.8825
283 NF3 0.8824
284 6FZ 0.8823
285 XBT 0.8822
286 152 0.8822
287 98J 0.8821
288 F4E 0.8819
289 FA0 0.8818
290 69O 0.8817
291 MNN 0.8816
292 FAN 0.8814
293 FEH 0.8812
294 4NB 0.8812
295 P72 0.8812
296 5LA 0.8810
297 6NT 0.8810
298 5CU 0.8810
299 RNO 0.8809
300 JDN 0.8807
301 IHB 0.8805
302 HTX 0.8805
303 M4T 0.8805
304 DYA 0.8805
305 I3E 0.8804
306 YPN 0.8804
307 FBS 0.8803
308 717 0.8803
309 IWT 0.8801
310 SNO 0.8801
311 93K 0.8800
312 ARG 0.8799
313 SHI 0.8798
314 6NI 0.8798
315 HDH 0.8796
316 AHN 0.8796
317 2ZM 0.8796
318 GLO 0.8795
319 TTL 0.8792
320 TYE 0.8792
321 OTR 0.8792
322 F9P 0.8789
323 1DJ 0.8789
324 B3M 0.8786
325 HQJ 0.8786
326 0HN 0.8785
327 3YP 0.8785
328 TH7 0.8784
329 LQ2 0.8784
330 IXW 0.8783
331 MAH 0.8783
332 UGC 0.8783
333 4NC 0.8783
334 DAV 0.8782
335 FK8 0.8781
336 ZBT 0.8779
337 QSB 0.8777
338 PSJ 0.8775
339 8ZE 0.8773
340 PBC 0.8773
341 NSD 0.8772
342 AOT 0.8771
343 5WZ 0.8770
344 FBM 0.8769
345 GWM 0.8769
346 J6W 0.8769
347 FBB 0.8767
348 P9P 0.8767
349 TGX 0.8762
350 7UC 0.8760
351 KDG 0.8760
352 9TW 0.8760
353 4JQ 0.8760
354 2HU 0.8759
355 069 0.8758
356 FCR 0.8758
357 4JT 0.8758
358 TZL 0.8755
359 MR1 0.8754
360 PBN 0.8754
361 J9T 0.8754
362 1GP 0.8753
363 NFA 0.8751
364 CLW 0.8750
365 7OD 0.8748
366 BSX 0.8747
367 4LW 0.8747
368 EKZ 0.8747
369 7WG 0.8746
370 MZT 0.8746
371 X1R 0.8746
372 HFA 0.8745
373 3HB 0.8745
374 BZ3 0.8744
375 THE 0.8744
376 4JC 0.8743
377 SAN 0.8743
378 J9Q 0.8742
379 ODO 0.8742
380 ABV 0.8740
381 CXP 0.8740
382 9YT 0.8740
383 KOJ 0.8740
384 X0V 0.8739
385 3OM 0.8738
386 HX2 0.8738
387 L5V 0.8737
388 7N0 0.8737
389 NCT 0.8737
390 BHU 0.8736
391 15E 0.8735
392 Q07 0.8734
393 IPB 0.8734
394 P58 0.8734
395 SNU 0.8733
396 53C 0.8732
397 8U3 0.8732
398 5NI 0.8731
399 MYJ 0.8731
400 DII 0.8731
401 C1M 0.8729
402 PG0 0.8728
403 ICB 0.8725
404 1L5 0.8725
405 4TP 0.8723
406 6PC 0.8722
407 XLS 0.8721
408 5OB 0.8720
409 I38 0.8720
410 HX4 0.8720
411 3NY 0.8718
412 COU 0.8718
413 FHB 0.8718
414 4A3 0.8718
415 5FX 0.8718
416 TPA 0.8716
417 GVG 0.8716
418 56D 0.8715
419 MXN 0.8714
420 GAB 0.8713
421 B3U 0.8712
422 SN4 0.8711
423 5NU 0.8710
424 RUJ 0.8710
425 JLZ 0.8707
426 K2T 0.8705
427 5XA 0.8705
428 H42 0.8704
429 XM0 0.8704
430 ASC 0.8702
431 16D 0.8702
432 6KT 0.8701
433 42J 0.8701
434 XIY 0.8700
435 3HM 0.8698
436 OVP 0.8697
437 LY0 0.8697
438 MEV 0.8695
439 4SX 0.8692
440 DHM 0.8692
441 0BP 0.8692
442 Q03 0.8690
443 SHA 0.8690
444 ES2 0.8690
445 NCA 0.8690
446 1BN 0.8688
447 S8V 0.8687
448 M3P 0.8685
449 4TB 0.8685
450 XX2 0.8684
451 SHF 0.8684
452 DHR 0.8683
453 GZL 0.8683
454 L99 0.8682
455 MRY 0.8682
456 LNO 0.8681
457 4AA 0.8679
458 ABI 0.8677
459 PJW 0.8677
460 97T 0.8676
461 HIC 0.8673
462 4SD 0.8673
463 DXP 0.8669
464 QFJ 0.8668
465 03V 0.8668
466 LT1 0.8667
467 OCH 0.8666
468 F9Y 0.8665
469 MF3 0.8664
470 ALE 0.8660
471 AX7 0.8660
472 Q02 0.8660
473 4FH 0.8659
474 M4S 0.8658
475 MLZ 0.8658
476 RMN 0.8656
477 AAS 0.8655
478 9GB 0.8654
479 8OZ 0.8650
480 AX3 0.8650
481 NBZ 0.8648
482 UNU 0.8647
483 7VP 0.8647
484 BNS 0.8647
485 NNO 0.8646
486 4VP 0.8645
487 ES5 0.8644
488 GCO 0.8644
489 1SH 0.8643
490 FBJ 0.8642
491 2AQ 0.8641
492 BAM 0.8639
493 1P8 0.8637
494 61M 0.8637
495 IFP 0.8637
496 VKC 0.8636
497 3SL 0.8634
498 1X4 0.8632
499 E79 0.8630
500 M74 0.8630
501 JZ7 0.8629
502 3PF 0.8629
503 VGD 0.8627
504 36R 0.8626
505 5GU 0.8625
506 FBA 0.8625
507 ET2 0.8625
508 AHB 0.8624
509 0TU 0.8619
510 SSB 0.8618
511 MS9 0.8618
512 JB8 0.8617
513 5QY 0.8616
514 BHL 0.8615
515 9ZE 0.8615
516 MQN 0.8610
517 OCT 0.8608
518 HF2 0.8607
519 4FS 0.8607
520 TT4 0.8607
521 1CO 0.8606
522 RSO 0.8606
523 1M2 0.8604
524 52C 0.8603
525 OVM 0.8602
526 11S 0.8601
527 NIO 0.8601
528 7MU 0.8593
529 KPC 0.8591
530 CXH 0.8591
531 9FL 0.8580
532 OCA 0.8575
533 SKM 0.8573
534 DMD 0.8572
535 YCP 0.8572
536 C2B 0.8571
537 R67 0.8568
538 94W 0.8566
539 15N 0.8562
540 12T 0.8556
541 4RW 0.8552
542 SAL 0.8551
543 QUS 0.8544
544 HMH 0.8540
545 AES 0.8536
546 F60 0.8528
547 CWJ 0.8525
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MN7; Ligand: SME; 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: 4mn7.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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