Receptor
PDB id Resolution Class Description Source Keywords
5FF1 1.97 Å EC: 1.11.1.7 TWO WAY MODE OF BINDING OF ANTITHYROID DRUG METHIMAZOLE TO M HEME PEROXIDASES: STRUCTURE OF THE COMPLEX OF LACTOPEROXIDAM ETHIMAZOLE AT 1.97 ANGSTROM RESOLUTION CAPRA HIRCUS INHIBITOR PEROXIDASE OXIDOREDUCTASE
Ref.: DUAL BINDING MODE OF ANTITHYROID DRUG METHIMAZOLE T MAMMALIAN HEME PEROXIDASES - STRUCTURAL DETERMINATI LACTOPEROXIDASE-METHIMAZOLE COMPLEX AT 1.97 ANGSTRO RESOLUTION. FEBS OPEN BIO V. 6 640 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NO3 A:609;
B:611;
B:609;
A:611;
A:610;
B:612;
A:613;
A:612;
B:610;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.005 N O3 [N+](...
NAG A:604;
A:606;
B:603;
A:603;
B:602;
A:605;
B:604;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
CA A:608;
B:608;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
MMZ B:601;
A:601;
A:602;
B:613;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
114.169 C4 H6 N2 S CN1C=...
GOL A:617;
A:616;
B:614;
B:617;
A:614;
A:615;
B:616;
B:615;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
HEM A:607;
B:607;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
NAG NAG C:1;
 Invalid;
 none;
 submit data
408.404 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KRQ 2.25 Å EC: 1.11.1.7 CRYSTAL STRUCTURE OF THE COMPLEX OF LACTOPEROXIDASE WITH A P INHIBITOR AMINO-TRIAZOLE AT 2.2A RESOLUTION BOS TAURUS HEME PEROXIDASE COMPLEX ANTIBIOTIC ANTIMICROBIAL CLEAVAPAIR OF BASIC RESIDUES DISULFIDE BOND GLYCOPROTEIN HYDROPEROXIDE IRON METAL-BINDING SECRETED OXIDOREDUCTASE- OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: FIRST STRUCTURAL EVIDENCE FOR THE MODE OF DIFFUSION AROMATIC LIGANDS AND LIGAND-INDUCED CLOSURE OF THE HYDROPHOBIC CHANNEL IN HEME PEROXIDASES J.BIOL.INORG.CHEM. V. 15 1099 2010
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5FF1 - MMZ C4 H6 N2 S CN1C=CNC1=....
2 5GLS - OSM C H5 N O S C(N)[S@@H]....
3 5B72 - OSM C H5 N O S C(N)[S@@H]....
4 3BXI - OSM C H5 N O S C(N)[S@@H]....
5 3KRQ Kd = 0.55 uM 3TR C2 H4 N4 c1[nH]nc(n....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5FF1 - MMZ C4 H6 N2 S CN1C=CNC1=....
2 5GLS - OSM C H5 N O S C(N)[S@@H]....
3 5B72 - OSM C H5 N O S C(N)[S@@H]....
4 3BXI - OSM C H5 N O S C(N)[S@@H]....
5 3KRQ Kd = 0.55 uM 3TR C2 H4 N4 c1[nH]nc(n....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5FF1 - MMZ C4 H6 N2 S CN1C=CNC1=....
2 5GLS - OSM C H5 N O S C(N)[S@@H]....
3 5B72 - OSM C H5 N O S C(N)[S@@H]....
4 3BXI - OSM C H5 N O S C(N)[S@@H]....
5 3KRQ Kd = 0.55 uM 3TR C2 H4 N4 c1[nH]nc(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MMZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MMZ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: MMZ; Similar ligands found: 506
No: Ligand Similarity coefficient
1 DTI 1.0000
2 KSW 1.0000
3 DMI 1.0000
4 MB3 1.0000
5 BEZ 1.0000
6 BEN 1.0000
7 4AX 0.9988
8 HSL 0.9956
9 938 0.9913
10 2CH 0.9821
11 L89 0.9821
12 BEW 0.9809
13 93Q 0.9806
14 FP2 0.9804
15 CAQ 0.9801
16 2AF 0.9796
17 JZ0 0.9794
18 92Z 0.9789
19 76X 0.9787
20 8LG 0.9787
21 OXE 0.9782
22 1AN 0.9762
23 278 0.9760
24 280 0.9756
25 HTS 0.9756
26 3ZQ 0.9746
27 YAN 0.9741
28 CYH 0.9737
29 CXL 0.9737
30 HAI 0.9726
31 IPH 0.9720
32 285 0.9716
33 40O 0.9677
34 OXL 0.9676
35 OXM 0.9668
36 AMT 0.9666
37 6X8 0.9658
38 LGA 0.9655
39 4DX 0.9645
40 HHN 0.9641
41 A2Q 0.9635
42 4MZ 0.9633
43 JZ6 0.9633
44 3TR 0.9631
45 GOL 0.9631
46 WOT 0.9630
47 V1L 0.9629
48 MBN 0.9628
49 DXX 0.9625
50 BYZ 0.9624
51 HVK 0.9623
52 3AP 0.9623
53 2AP 0.9620
54 H3M 0.9616
55 ES3 0.9615
56 1MZ 0.9612
57 2MZ 0.9610
58 PYR 0.9609
59 4XX 0.9604
60 5MP 0.9600
61 PYZ 0.9599
62 4AP 0.9598
63 PIH 0.9597
64 MR3 0.9594
65 5KX 0.9594
66 8CL 0.9594
67 9PO 0.9588
68 DGY 0.9586
69 HYN 0.9581
70 HRZ 0.9580
71 HOW 0.9579
72 2AI 0.9573
73 TTO 0.9567
74 OXD 0.9564
75 DSN 0.9563
76 HIU 0.9562
77 93B 0.9561
78 HGW 0.9561
79 GXE 0.9559
80 GBL 0.9558
81 2RA 0.9556
82 HUI 0.9555
83 MZY 0.9554
84 SER 0.9554
85 A3B 0.9550
86 DBB 0.9550
87 2IM 0.9541
88 DAL 0.9540
89 7EX 0.9536
90 ATQ 0.9534
91 2OP 0.9532
92 24T 0.9529
93 DUC 0.9527
94 BAQ 0.9526
95 TMZ 0.9516
96 E60 0.9515
97 HGY 0.9515
98 XIX 0.9513
99 MZ0 0.9507
100 03W 0.9506
101 2KT 0.9506
102 LAC 0.9505
103 PYM 0.9501
104 ALA 0.9500
105 TF4 0.9498
106 L60 0.9497
107 6SP 0.9496
108 1CB 0.9494
109 SMB 0.9490
110 THR 0.9484
111 NIS 0.9480
112 3MT 0.9478
113 CEJ 0.9473
114 NEQ 0.9470
115 BNZ 0.9468
116 GXV 0.9462
117 P1R 0.9456
118 URA 0.9456
119 CYT 0.9455
120 ALQ 0.9455
121 0PY 0.9455
122 B20 0.9449
123 5Y9 0.9449
124 TMT 0.9447
125 DE2 0.9447
126 LG3 0.9439
127 HPY 0.9439
128 CIG 0.9437
129 KG7 0.9436
130 CYS 0.9436
131 8GF 0.9425
132 26D 0.9425
133 PHZ 0.9424
134 3GR 0.9424
135 NAK 0.9419
136 RCO 0.9413
137 3PY 0.9413
138 BUO 0.9412
139 284 0.9411
140 DTL 0.9410
141 286 0.9409
142 RP7 0.9409
143 CRS 0.9400
144 XYS 0.9399
145 LG5 0.9394
146 R8A 0.9375
147 39J 0.9374
148 3CH 0.9373
149 HGQ 0.9372
150 BVF 0.9371
151 DCY 0.9363
152 C2N 0.9362
153 RSF 0.9358
154 B3R 0.9354
155 XYP 0.9351
156 NK 0.9348
157 JZ3 0.9346
158 25T 0.9344
159 HBR 0.9343
160 HEW 0.9341
161 M3T 0.9338
162 IDH 0.9337
163 1AC 0.9327
164 HBS 0.9326
165 ABA 0.9319
166 HLT 0.9312
167 NVI 0.9311
168 R2B 0.9311
169 JZ1 0.9311
170 HHQ 0.9306
171 BVG 0.9296
172 4H2 0.9286
173 LER 0.9285
174 3ZS 0.9279
175 FW5 0.9278
176 1XX 0.9268
177 0R0 0.9267
178 EDG 0.9266
179 2EZ 0.9261
180 C5J 0.9259
181 AMC 0.9257
182 J1Z 0.9251
183 PRI 0.9249
184 SYN 0.9240
185 1DH 0.9235
186 282 0.9234
187 2DR 0.9228
188 DMG 0.9222
189 3MC 0.9216
190 URF 0.9209
191 APY 0.9209
192 PYD 0.9209
193 ICP 0.9209
194 23W 0.9202
195 D2P 0.9196
196 PCR 0.9195
197 47J 0.9191
198 TDR 0.9191
199 PYJ 0.9187
200 ALO 0.9185
201 HQE 0.9184
202 NBE 0.9183
203 25R 0.9179
204 VAL 0.9179
205 WDL 0.9178
206 MRY 0.9176
207 WBU 0.9175
208 ABN 0.9175
209 BVC 0.9165
210 A1U 0.9163
211 27Y 0.9162
212 LG4 0.9159
213 4JU 0.9159
214 DA1 0.9156
215 AX2 0.9152
216 HVQ 0.9151
217 3FA 0.9147
218 6UA 0.9146
219 BR9 0.9145
220 MBD 0.9145
221 QOS 0.9145
222 PY7 0.9145
223 B24 0.9144
224 2ZX 0.9144
225 TM4 0.9143
226 FLM 0.9142
227 FPI 0.9140
228 PXY 0.9139
229 FFP 0.9137
230 3CE 0.9136
231 ECE 0.9135
232 5AN 0.9133
233 0CT 0.9133
234 2CM 0.9132
235 4JO 0.9131
236 1AB 0.9131
237 PYG 0.9130
238 9CL 0.9130
239 GMN 0.9130
240 1MC 0.9129
241 1MR 0.9127
242 2MY 0.9124
243 3AY 0.9122
244 PYF 0.9120
245 XYD 0.9118
246 5MH 0.9117
247 GOA 0.9117
248 5ZE 0.9116
249 HBX 0.9115
250 2MH 0.9115
251 MEU 0.9112
252 PLQ 0.9111
253 DAB 0.9110
254 13X 0.9109
255 6MH 0.9109
256 2C9 0.9109
257 5UC 0.9109
258 BZI 0.9107
259 M2H 0.9105
260 1PT 0.9105
261 MWJ 0.9099
262 AKB 0.9095
263 FPN 0.9093
264 3MH 0.9090
265 ICC 0.9088
266 MLI 0.9087
267 DUB 0.9086
268 MPI 0.9081
269 MLA 0.9081
270 GVH 0.9080
271 YHO 0.9080
272 MZG 0.9079
273 MCT 0.9079
274 4JN 0.9077
275 4CL 0.9076
276 2AC 0.9076
277 HAE 0.9076
278 BML 0.9075
279 2MP 0.9074
280 34A 0.9073
281 4CH 0.9072
282 4JP 0.9071
283 XBZ 0.9070
284 TM7 0.9070
285 MWM 0.9070
286 TH0 0.9069
287 4ZE 0.9067
288 275 0.9066
289 51F 0.9064
290 IND 0.9064
291 BU4 0.9063
292 AKR 0.9062
293 GLV 0.9061
294 ALF 0.9058
295 4JJ 0.9056
296 JZ2 0.9055
297 43M 0.9054
298 4HS 0.9054
299 FPY 0.9051
300 LDU 0.9049
301 2HA 0.9049
302 BZF 0.9048
303 F50 0.9048
304 FAH 0.9046
305 KIV 0.9045
306 TAY 0.9045
307 1DU 0.9044
308 4HO 0.9042
309 12M 0.9042
310 0R1 0.9040
311 PZO 0.9037
312 3OH 0.9034
313 5AC 0.9031
314 RIB 0.9029
315 HT4 0.9027
316 TLD 0.9022
317 5JC 0.9022
318 ERH 0.9021
319 TRI 0.9019
320 LZ1 0.9017
321 OXQ 0.9014
322 Y8I 0.9013
323 BR8 0.9010
324 61G 0.9010
325 94N 0.9007
326 FOA 0.9006
327 2YU 0.9005
328 FUB 0.9005
329 HUH 0.9001
330 IOL 0.9001
331 GAG 0.8999
332 IMD 0.8997
333 AHR 0.8994
334 MMU 0.8990
335 IUR 0.8989
336 JAB 0.8987
337 MAK 0.8985
338 DEN 0.8970
339 DCD 0.8966
340 7CZ 0.8961
341 MGX 0.8960
342 NCM 0.8956
343 AGU 0.8955
344 HSE 0.8951
345 NMU 0.8949
346 TZC 0.8946
347 HY3 0.8945
348 AZF 0.8943
349 GLY 0.8940
350 JZ9 0.8940
351 H76 0.8938
352 PRO 0.8937
353 HCS 0.8936
354 NHY 0.8931
355 HVB 0.8927
356 PPI 0.8926
357 IDM 0.8925
358 MLT 0.8924
359 JBN 0.8923
360 OHG 0.8921
361 0TR 0.8921
362 9X7 0.8920
363 AOA 0.8919
364 PPF 0.8917
365 GBD 0.8917
366 DTU 0.8916
367 OXZ 0.8914
368 NVA 0.8913
369 PYC 0.8911
370 NIE 0.8898
371 TSZ 0.8895
372 F3V 0.8894
373 9TY 0.8894
374 TCZ 0.8891
375 3XX 0.8891
376 YTB 0.8888
377 R3W 0.8887
378 BUQ 0.8886
379 TZE 0.8877
380 60P 0.8872
381 2A1 0.8872
382 LXC 0.8867
383 69O 0.8860
384 ICN 0.8855
385 192 0.8855
386 FPK 0.8851
387 265 0.8848
388 BAE 0.8846
389 BAL 0.8844
390 TFB 0.8841
391 JIF 0.8832
392 6HQ 0.8830
393 FP1 0.8828
394 ADE 0.8823
395 7HP 0.8823
396 DFB 0.8820
397 IFM 0.8819
398 260 0.8818
399 BRP 0.8811
400 RUU 0.8808
401 F81 0.8806
402 CHT 0.8805
403 SAR 0.8804
404 HPA 0.8803
405 O7U 0.8802
406 3Z7 0.8794
407 6MP 0.8792
408 ABE 0.8790
409 0MK 0.8789
410 9HX 0.8789
411 32O 0.8786
412 TP5 0.8780
413 ETF 0.8776
414 ES4 0.8775
415 BUA 0.8775
416 P2D 0.8772
417 261 0.8769
418 RIP 0.8768
419 9DA 0.8768
420 KYD 0.8767
421 ARA 0.8765
422 2XX 0.8761
423 PM6 0.8760
424 BP1 0.8758
425 C2A 0.8758
426 AAE 0.8755
427 SEJ 0.8755
428 7WA 0.8744
429 1BP 0.8743
430 J3K 0.8740
431 HMH 0.8734
432 64K 0.8729
433 2PC 0.8728
434 BP9 0.8726
435 1WD 0.8724
436 ARB 0.8720
437 FLA 0.8718
438 CP2 0.8718
439 PBE 0.8716
440 10L 0.8714
441 SAL 0.8713
442 TZZ 0.8712
443 TCV 0.8712
444 ZZ3 0.8710
445 IP0 0.8709
446 SMV 0.8705
447 23A 0.8703
448 ZZT 0.8702
449 FYU 0.8702
450 BTE 0.8699
451 7MH 0.8697
452 SVN 0.8696
453 DFU 0.8695
454 FUL 0.8694
455 2HE 0.8693
456 FUF 0.8693
457 BXA 0.8690
458 ASP 0.8690
459 FUC 0.8689
460 CIZ 0.8686
461 HLR 0.8684
462 AUD 0.8681
463 24B 0.8676
464 ATO 0.8674
465 JBE 0.8671
466 4SV 0.8670
467 150 0.8665
468 MZW 0.8664
469 9EW 0.8663
470 T6C 0.8657
471 HV2 0.8655
472 CP 0.8654
473 BE2 0.8651
474 3U4 0.8643
475 PAV 0.8639
476 VNJ 0.8636
477 273 0.8635
478 45C 0.8630
479 3SK 0.8628
480 IT2 0.8628
481 4ZC 0.8626
482 JKE 0.8620
483 PZA 0.8615
484 ES6 0.8615
485 M58 0.8603
486 F4Z 0.8600
487 TAR 0.8600
488 4JL 0.8598
489 S76 0.8597
490 EGD 0.8595
491 OAA 0.8593
492 P3K 0.8591
493 SSN 0.8589
494 SWD 0.8588
495 JZ5 0.8588
496 270 0.8576
497 HBA 0.8572
498 NCA 0.8564
499 L3Q 0.8564
500 HSM 0.8549
501 NBZ 0.8540
502 TBP 0.8532
503 LMR 0.8519
504 HSW 0.8515
505 FMS 0.8512
506 6M4 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KRQ; Ligand: 3TR; 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: 3krq.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3KRQ; Ligand: 3TR; 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: 3krq.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
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