Receptor
PDB id Resolution Class Description Source Keywords
3W6X 2.3 Å EC: 2.3.1.- YEAST N-ACETYLTRANSFERASE MPR1 IN COMPLEX WITH CHOP SACCHAROMYCES CEREVISIAE DETOXIFICATION OF L-AZETIDINE-2-CARBOXYLATE ANTIOXIDANT ENZTRANSFERASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF THE YEAST N-ACETYLTRANSFERASE MPR1 INVOLVED IN OXIDATIVE STRE TOLERANCE VIA PROLINE METABOLISM PROC.NATL.ACAD.SCI.USA V. 110 11821 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL H:302;
E:302;
D:302;
G:302;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
P6G L:301;
J:301;
C:302;
F:302;
G:301;
E:301;
B:302;
A:302;
K:301;
H:301;
I:301;
D:301;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
282.331 C12 H26 O7 C(COC...
HZP A:301;
C:301;
B:301;
F:301;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
131.13 C5 H9 N O3 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3W6X 2.3 Å EC: 2.3.1.- YEAST N-ACETYLTRANSFERASE MPR1 IN COMPLEX WITH CHOP SACCHAROMYCES CEREVISIAE DETOXIFICATION OF L-AZETIDINE-2-CARBOXYLATE ANTIOXIDANT ENZTRANSFERASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF THE YEAST N-ACETYLTRANSFERASE MPR1 INVOLVED IN OXIDATIVE STRE TOLERANCE VIA PROLINE METABOLISM PROC.NATL.ACAD.SCI.USA V. 110 11821 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 3W6X - HZP C5 H9 N O3 C1[C@@H](C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 3W6X - HZP C5 H9 N O3 C1[C@@H](C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 3W6X - HZP C5 H9 N O3 C1[C@@H](C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HZP; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 HYP 1 1
2 UYA 1 1
3 HZP 1 1
4 UY7 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: HZP; Similar ligands found: 538
No: Ligand Similarity coefficient
1 AG2 0.9777
2 PRO 0.9753
3 TFB 0.9725
4 OAA 0.9725
5 BEZ 0.9710
6 BEN 0.9693
7 NCA 0.9682
8 2PC 0.9676
9 BAM 0.9674
10 NIO 0.9658
11 PZA 0.9653
12 IQ0 0.9650
13 NBZ 0.9639
14 SMV 0.9630
15 JBN 0.9626
16 SSN 0.9616
17 TZC 0.9614
18 6PC 0.9613
19 98J 0.9610
20 PYC 0.9570
21 YCP 0.9558
22 MRZ 0.9555
23 QSC 0.9554
24 PRS 0.9550
25 ASP 0.9548
26 DAB 0.9529
27 MLT 0.9507
28 1P3 0.9503
29 SNE 0.9502
30 3V4 0.9501
31 NVA 0.9493
32 HSE 0.9487
33 SIN 0.9486
34 GAG 0.9465
35 SAL 0.9462
36 SS1 0.9453
37 AC5 0.9452
38 THE 0.9451
39 BE2 0.9438
40 THR 0.9436
41 HCS 0.9428
42 5AC 0.9422
43 LMR 0.9421
44 WTZ 0.9415
45 JZ5 0.9413
46 ASN 0.9412
47 FOA 0.9410
48 DAS 0.9409
49 SS2 0.9401
50 ITN 0.9399
51 PCA 0.9398
52 SER 0.9393
53 TEO 0.9388
54 IOM 0.9388
55 QFH 0.9382
56 FLA 0.9381
57 MAE 0.9380
58 TAR 0.9376
59 MUC 0.9376
60 HDA 0.9376
61 C21 0.9373
62 COI 0.9371
63 273 0.9367
64 VAL 0.9365
65 FUM 0.9363
66 PRI 0.9362
67 ES6 0.9358
68 M58 0.9352
69 HY3 0.9351
70 IT2 0.9349
71 T2C 0.9347
72 ALO 0.9346
73 TP5 0.9346
74 AKB 0.9342
75 PG3 0.9340
76 BNS 0.9339
77 60P 0.9338
78 M6W 0.9335
79 ABN 0.9332
80 23B 0.9331
81 TLA 0.9331
82 RSO 0.9328
83 3U4 0.9327
84 CNL 0.9325
85 HBX 0.9322
86 APY 0.9316
87 FPI 0.9315
88 SJ5 0.9313
89 DPR 0.9305
90 SYN 0.9305
91 VAH 0.9304
92 GLL 0.9304
93 SRT 0.9300
94 JYD 0.9298
95 MLA 0.9295
96 1DQ 0.9295
97 MLI 0.9294
98 1AB 0.9288
99 CYS 0.9285
100 RBL 0.9284
101 IMR 0.9282
102 VGL 0.9279
103 NLE 0.9275
104 IZC 0.9274
105 DCL 0.9269
106 282 0.9267
107 R2B 0.9265
108 AMC 0.9264
109 SHF 0.9258
110 MLM 0.9258
111 ZBT 0.9256
112 9X7 0.9256
113 EDG 0.9256
114 LEU 0.9252
115 271 0.9252
116 SMB 0.9251
117 MED 0.9251
118 PYJ 0.9249
119 ILE 0.9249
120 IFM 0.9248
121 CMS 0.9248
122 URF 0.9248
123 R1X 0.9247
124 LEA 0.9247
125 LDU 0.9246
126 RSF 0.9245
127 JZ9 0.9243
128 ORN 0.9243
129 8EZ 0.9240
130 PAE 0.9234
131 IHG 0.9234
132 NXA 0.9231
133 C5J 0.9229
134 HSM 0.9228
135 AZF 0.9228
136 QY9 0.9224
137 HUI 0.9221
138 1DU 0.9221
139 2CO 0.9217
140 40E 0.9217
141 CIZ 0.9212
142 ZGL 0.9211
143 S0H 0.9209
144 8EW 0.9203
145 AHB 0.9202
146 1MR 0.9200
147 3PY 0.9199
148 CSS 0.9197
149 23W 0.9195
150 PEP 0.9191
151 CRN 0.9184
152 DXX 0.9183
153 SPA 0.9183
154 7N0 0.9182
155 5FX 0.9178
156 MEV 0.9178
157 4CS 0.9176
158 PAF 0.9176
159 KPL 0.9176
160 51F 0.9175
161 2HG 0.9175
162 OXZ 0.9174
163 QDK 0.9174
164 4MV 0.9174
165 URQ 0.9169
166 AHR 0.9168
167 AAE 0.9167
168 IXW 0.9167
169 GLY ALA 0.9166
170 MEQ 0.9166
171 LLQ 0.9164
172 3OC 0.9164
173 192 0.9162
174 IP0 0.9159
175 TB6 0.9159
176 9J3 0.9159
177 JZ7 0.9159
178 AGK 0.9157
179 HX2 0.9157
180 DGL 0.9156
181 LER 0.9156
182 WBU 0.9156
183 7A8 0.9155
184 KIV 0.9154
185 MRY 0.9154
186 XBT 0.9148
187 5XB 0.9147
188 6JN 0.9145
189 DMG 0.9144
190 HGQ 0.9143
191 CP 0.9142
192 HYA 0.9140
193 GG6 0.9139
194 MET 0.9139
195 NVI 0.9137
196 BUB 0.9136
197 GIF 0.9134
198 O7U 0.9130
199 F9P 0.9129
200 PBE 0.9129
201 XM0 0.9129
202 NMG 0.9127
203 NCM 0.9125
204 AL0 0.9122
205 265 0.9122
206 DE2 0.9118
207 A3B 0.9118
208 DBB 0.9118
209 DGY 0.9116
210 03W 0.9116
211 2AS 0.9113
212 OXQ 0.9112
213 0V5 0.9111
214 XLS 0.9110
215 URA 0.9110
216 FUB 0.9107
217 MXN 0.9107
218 DCY 0.9106
219 DGN 0.9106
220 39J 0.9105
221 TMH 0.9103
222 B24 0.9102
223 ABA 0.9101
224 2AL 0.9099
225 AKG 0.9099
226 C2N 0.9099
227 DSN 0.9099
228 2DR 0.9094
229 BAE 0.9094
230 DMV 0.9093
231 DOR 0.9090
232 2KT 0.9090
233 HPY 0.9090
234 3SL 0.9089
235 ICN 0.9089
236 CRS 0.9088
237 XAP 0.9086
238 MPD 0.9084
239 XUL 0.9083
240 3HL 0.9083
241 69O 0.9082
242 ACH 0.9082
243 DTL 0.9080
244 BXO 0.9078
245 MZ0 0.9077
246 DEN 0.9076
247 P2D 0.9075
248 PZI 0.9074
249 2BN 0.9073
250 NBE 0.9072
251 MAK 0.9071
252 IVA 0.9070
253 RM1 0.9069
254 FCN 0.9067
255 9TY 0.9066
256 CXF 0.9066
257 26D 0.9064
258 FEH 0.9063
259 SGL 0.9061
260 PGA 0.9061
261 PEL 0.9057
262 BVG 0.9057
263 4SD 0.9057
264 4SV 0.9055
265 9X6 0.9054
266 2RA 0.9054
267 XYL 0.9051
268 RB5 0.9051
269 RB0 0.9051
270 KDF 0.9050
271 HTX 0.9049
272 FPY 0.9048
273 RUU 0.9047
274 YHO 0.9047
275 BZI 0.9047
276 IDH 0.9045
277 GBD 0.9045
278 9CL 0.9041
279 KG7 0.9040
280 GLU 0.9040
281 HIU 0.9040
282 FW5 0.9040
283 KOJ 0.9036
284 GGL 0.9035
285 IPU 0.9035
286 LNO 0.9034
287 OEM 0.9031
288 1SP 0.9031
289 284 0.9030
290 GLN 0.9028
291 7VD 0.9027
292 HVQ 0.9024
293 G3P 0.9023
294 EHM 0.9020
295 BAL 0.9020
296 SKG 0.9019
297 ROR 0.9017
298 1SA 0.9014
299 JAB 0.9012
300 HIS 0.9011
301 4JU 0.9005
302 BVC 0.9004
303 3SK 0.9003
304 HIO 0.9003
305 SAT 0.9003
306 BMD 0.8998
307 SD4 0.8997
308 HL5 0.8996
309 MSE 0.8996
310 ADE 0.8996
311 SPV 0.8994
312 7HP 0.8992
313 1LN 0.8992
314 2MH 0.8990
315 ABU 0.8989
316 GYE 0.8985
317 CEJ 0.8985
318 RIB 0.8982
319 GUA 0.8977
320 TZL 0.8977
321 MCT 0.8976
322 DUC 0.8972
323 FJO 0.8972
324 BDR 0.8969
325 DPF 0.8969
326 ITU 0.8969
327 PCT 0.8966
328 TH0 0.8966
329 PAV 0.8962
330 TAY 0.8961
331 2XX 0.8960
332 KMT 0.8958
333 PY7 0.8957
334 L3Q 0.8956
335 URP 0.8956
336 FMS 0.8955
337 TZE 0.8953
338 PAH 0.8953
339 285 0.8952
340 ICF 0.8952
341 4XR 0.8951
342 H95 0.8950
343 FPK 0.8949
344 ODV 0.8948
345 1AC 0.8948
346 MWM 0.8947
347 HV2 0.8946
348 CHT 0.8946
349 ABE 0.8946
350 MPI 0.8944
351 6NA 0.8942
352 J1Z 0.8941
353 4HO 0.8941
354 PPV 0.8941
355 TFS 0.8941
356 PPR 0.8936
357 ASC 0.8935
358 UGC 0.8935
359 2EZ 0.8934
360 K6H 0.8933
361 SC2 0.8933
362 34V 0.8931
363 DS0 0.8929
364 DHS 0.8923
365 PG0 0.8920
366 G2F 0.8919
367 H3M 0.8913
368 2RH 0.8911
369 X1S 0.8911
370 DGJ 0.8910
371 DTU 0.8907
372 PPF 0.8905
373 9YL 0.8905
374 2YU 0.8905
375 1MC 0.8905
376 4ZE 0.8904
377 NOJ 0.8903
378 FAC 0.8902
379 KYD 0.8902
380 6CS 0.8901
381 DFU 0.8899
382 XYP 0.8897
383 449 0.8892
384 RCO 0.8889
385 CAM 0.8884
386 PTO 0.8884
387 3HR 0.8880
388 32O 0.8879
389 BU4 0.8878
390 PEA 0.8877
391 CAE 0.8870
392 KMH 0.8869
393 ASO 0.8868
394 LG3 0.8867
395 XBZ 0.8867
396 6HQ 0.8866
397 13P 0.8862
398 CXL 0.8862
399 CYH 0.8862
400 IFL 0.8861
401 0MK 0.8859
402 POP 0.8859
403 ICC 0.8858
404 8X3 0.8849
405 CYT 0.8848
406 IPH 0.8847
407 AOA 0.8846
408 A2Q 0.8843
409 BUA 0.8842
410 3CH 0.8840
411 G3H 0.8840
412 RNS 0.8836
413 280 0.8834
414 PEQ 0.8832
415 HAI 0.8831
416 A1U 0.8830
417 MLE 0.8826
418 RAT 0.8824
419 BHH 0.8824
420 XPO 0.8824
421 TDR 0.8823
422 TM7 0.8822
423 1GP 0.8821
424 LCN 0.8820
425 PYF 0.8820
426 2PG 0.8814
427 GZ3 0.8814
428 3ZQ 0.8814
429 LG5 0.8813
430 IF7 0.8810
431 ECE 0.8807
432 4DX 0.8806
433 PGH 0.8802
434 BVF 0.8799
435 GXV 0.8799
436 2AC 0.8798
437 261 0.8796
438 ETM 0.8794
439 4CL 0.8793
440 PIS 0.8793
441 TNE 0.8791
442 V1L 0.8788
443 XYD 0.8787
444 40O 0.8786
445 RIP 0.8785
446 2FT 0.8783
447 SVJ 0.8782
448 2HE 0.8780
449 I2M 0.8780
450 TAU 0.8779
451 OPE 0.8778
452 3GR 0.8774
453 2IM 0.8774
454 AUD 0.8765
455 SEP 0.8765
456 FUL 0.8759
457 7EX 0.8759
458 2PN 0.8759
459 LRH 0.8756
460 4PW 0.8755
461 8GF 0.8755
462 BGC 0.8754
463 N8P 0.8753
464 ARB 0.8752
465 G2H 0.8750
466 93B 0.8747
467 34A 0.8741
468 BSX 0.8740
469 41K 0.8739
470 XYS 0.8738
471 64K 0.8737
472 Z6J 0.8736
473 CEE 0.8734
474 LXC 0.8733
475 B3R 0.8720
476 L60 0.8716
477 QOS 0.8715
478 M3T 0.8713
479 SVD 0.8713
480 4H2 0.8712
481 FP1 0.8709
482 ARA 0.8708
483 4NG 0.8706
484 HEW 0.8705
485 DMJ 0.8702
486 278 0.8702
487 GOL 0.8699
488 2MP 0.8699
489 CIG 0.8697
490 P7I 0.8697
491 3BU 0.8690
492 5UC 0.8689
493 BTL 0.8689
494 ADO 0.8685
495 43M 0.8685
496 POA 0.8682
497 DHI 0.8680
498 N6C 0.8680
499 RAM 0.8673
500 VX 0.8673
501 GAL 0.8667
502 IUR 0.8666
503 911 0.8664
504 5HY 0.8663
505 PSJ 0.8660
506 24T 0.8653
507 0TR 0.8650
508 3PG 0.8649
509 SOE 0.8646
510 SEJ 0.8645
511 GP9 0.8640
512 BMA 0.8640
513 HHQ 0.8639
514 COM 0.8638
515 PUT 0.8633
516 9SB 0.8632
517 YTB 0.8630
518 ICP 0.8624
519 FUF 0.8618
520 DYT 0.8613
521 ALA 0.8612
522 RNT 0.8605
523 HLT 0.8602
524 PYD 0.8598
525 3SY 0.8596
526 1XX 0.8596
527 XXR 0.8585
528 GLY CYS 0.8570
529 3DY 0.8565
530 2OP 0.8561
531 PLU 0.8552
532 PEZ 0.8551
533 5DI 0.8549
534 ISD 0.8545
535 LAC 0.8543
536 ADM 0.8539
537 FX1 0.8532
538 AFR 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3W6X; Ligand: HZP; 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: 3w6x.bio3) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3W6X; Ligand: HZP; 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: 3w6x.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3W6X; Ligand: HZP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3w6x.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3W6X; Ligand: HZP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3w6x.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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