Receptor
PDB id Resolution Class Description Source Keywords
6QGA 2.1 Å EC: 3.1.1.102 CRYSTAL STRUCTURE OF IDEONELLA SAKAIENSIS MHETASE BOUND TO T HYDROLYZABLE LIGAND MHETA IDEONELLA SAKAIENSIS PLASTIC-DEGRADING HYDROLASE ALPHA/BETA HYDROLASE FOLD I. SCATALYTIC TRIAD HYDROLASE
Ref.: STRUCTURE OF THE PLASTIC-DEGRADING IDEONELLA SAKAIE MHETASE BOUND TO A SUBSTRATE. NAT COMMUN V. 10 1717 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
J1K E:703;
C:701;
E:701;
E:702;
B:701;
D:701;
F:702;
F:701;
C:702;
A:701;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
209.199 C10 H11 N O4 c1cc(...
CL E:706;
C:705;
C:704;
B:707;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
CA E:705;
F:706;
A:706;
B:706;
C:703;
D:702;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
SO4 B:702;
A:704;
A:703;
F:703;
F:704;
F:705;
E:704;
B:703;
B:704;
A:702;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
MPD A:705;
B:705;
 Invalid;
Invalid;
 none;
none;
 submit data
118.174 C6 H14 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6QZ3 1.6 Å EC: 3.1.1.102 STRUCTURE OF MHETASE FROM IDEONELLA SAKAIENSIS IDEONELLA SAKAIENSIS (STRAIN 201-F6) MHETASE PET DEGRADATION STRUCTURAL GENOMICS
Ref.: CHARACTERIZATION AND ENGINEERING OF A TWO-ENZYME SY PLASTICS DEPOLYMERIZATION. PROC.NATL.ACAD.SCI.USA V. 117 25476 2020
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6QGA - J1K C10 H11 N O4 c1cc(ccc1C....
2 6QZ3 - BEZ C7 H6 O2 c1ccc(cc1)....
3 6QGB - BEZ C7 H6 O2 c1ccc(cc1)....
4 6QZ1 - BEZ C7 H6 O2 c1ccc(cc1)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6QGA - J1K C10 H11 N O4 c1cc(ccc1C....
2 6QZ3 - BEZ C7 H6 O2 c1ccc(cc1)....
3 6QGB - BEZ C7 H6 O2 c1ccc(cc1)....
4 6QZ1 - BEZ C7 H6 O2 c1ccc(cc1)....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6QGA - J1K C10 H11 N O4 c1cc(ccc1C....
2 6QZ3 - BEZ C7 H6 O2 c1ccc(cc1)....
3 6QGB - BEZ C7 H6 O2 c1ccc(cc1)....
4 6QZ1 - BEZ C7 H6 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: J1K; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 J1K 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: J1K; Similar ligands found: 534
No: Ligand Similarity coefficient
1 K3D 0.9566
2 RPN 0.9552
3 856 0.9498
4 RYY 0.9496
5 1EB 0.9479
6 JBZ 0.9462
7 4AU 0.9449
8 5O6 0.9439
9 AJG 0.9424
10 SJK 0.9419
11 AJ1 0.9414
12 TID 0.9390
13 RYV 0.9390
14 B15 0.9389
15 9NB 0.9376
16 PPN 0.9361
17 36M 0.9345
18 6P3 0.9321
19 6SD 0.9318
20 4FC 0.9318
21 RZ0 0.9313
22 EZL 0.9306
23 7FU 0.9280
24 L4K 0.9278
25 VFJ 0.9276
26 1XS 0.9264
27 S7S 0.9262
28 A05 0.9258
29 NY4 0.9253
30 1FE 0.9237
31 27K 0.9236
32 4AF 0.9234
33 Q8D 0.9234
34 Y3L 0.9230
35 2O8 0.9229
36 TCR 0.9213
37 KU1 0.9212
38 3W3 0.9208
39 3W6 0.9205
40 L03 0.9204
41 TEF 0.9201
42 GF7 0.9199
43 JVD 0.9199
44 A9B 0.9198
45 3O5 0.9197
46 D2G 0.9196
47 5H6 0.9192
48 GJG 0.9191
49 B1J 0.9189
50 3VQ 0.9182
51 A6W 0.9181
52 VD9 0.9177
53 PRL 0.9177
54 14N 0.9175
55 5RD 0.9175
56 0UL 0.9174
57 M28 0.9170
58 5C1 0.9170
59 K7H 0.9170
60 M4N 0.9169
61 3ZB 0.9166
62 7N8 0.9162
63 S62 0.9159
64 HNT 0.9155
65 QIV 0.9154
66 KLE 0.9154
67 8YH 0.9150
68 0K7 0.9146
69 1AJ 0.9144
70 613 0.9142
71 8V8 0.9140
72 HMZ 0.9138
73 MMJ 0.9138
74 PQS 0.9134
75 549 0.9129
76 28A 0.9125
77 RYJ 0.9121
78 LC1 0.9120
79 2D2 0.9119
80 S0D 0.9118
81 BVS 0.9116
82 EE8 0.9116
83 LR8 0.9115
84 LWA 0.9115
85 N4E 0.9112
86 OLU 0.9106
87 WDW 0.9105
88 N9M 0.9105
89 X6W 0.9101
90 6FB 0.9100
91 D8Q 0.9098
92 E3X 0.9097
93 LIG 0.9096
94 Q8G 0.9095
95 D26 0.9094
96 ODK 0.9094
97 GT4 0.9093
98 JCZ 0.9088
99 8EU 0.9087
100 ZZA 0.9087
101 4UM 0.9086
102 UNJ 0.9084
103 3UF 0.9082
104 JA5 0.9081
105 PQM 0.9081
106 4CN 0.9077
107 FCD 0.9077
108 6N4 0.9075
109 VC3 0.9075
110 BXS 0.9074
111 EZ1 0.9072
112 TVZ 0.9071
113 DVK 0.9068
114 YZ9 0.9067
115 M25 0.9067
116 VFM 0.9066
117 3VS 0.9066
118 3S9 0.9064
119 0XR 0.9063
120 AES 0.9060
121 L2K 0.9059
122 BGU 0.9058
123 5TT 0.9058
124 7KE 0.9053
125 MKN 0.9050
126 NFZ 0.9049
127 IDZ 0.9048
128 I3E 0.9048
129 VFG 0.9047
130 JF5 0.9047
131 HRM 0.9047
132 1OS 0.9042
133 4BY 0.9039
134 NPS 0.9039
135 1OT 0.9038
136 A7H 0.9038
137 4BL 0.9035
138 MS0 0.9035
139 FYR 0.9034
140 NK5 0.9033
141 6ZX 0.9032
142 NDD 0.9028
143 S60 0.9028
144 A98 0.9028
145 GVY 0.9024
146 L15 0.9024
147 JMG 0.9023
148 FHV 0.9022
149 LEG 0.9021
150 1A5 0.9019
151 TRP 0.9013
152 78Y 0.9012
153 HRD 0.9012
154 D25 0.9009
155 I2E 0.9007
156 GOE 0.9005
157 2WU 0.9005
158 U4J 0.9004
159 4HG 0.9003
160 4CF 0.9002
161 BX4 0.9000
162 3R4 0.8999
163 52F 0.8997
164 VGS 0.8994
165 4I8 0.8988
166 C0V 0.8986
167 QME 0.8984
168 J38 0.8980
169 PNP 0.8976
170 7MW 0.8971
171 20N 0.8969
172 3QV 0.8967
173 AD6 0.8966
174 RKY 0.8963
175 4NP 0.8962
176 2LW 0.8962
177 HL6 0.8961
178 397 0.8957
179 S98 0.8952
180 F02 0.8951
181 KMY 0.8949
182 109 0.8946
183 2JP 0.8946
184 8CC 0.8945
185 P7V 0.8945
186 6DH 0.8944
187 72G 0.8944
188 KLS 0.8943
189 72D 0.8943
190 YE7 0.8943
191 5M2 0.8942
192 II4 0.8941
193 EV2 0.8941
194 2JX 0.8941
195 LUM 0.8936
196 JAH 0.8936
197 47V 0.8935
198 C82 0.8934
199 2J1 0.8933
200 Z3R 0.8933
201 5VU 0.8933
202 6C8 0.8932
203 3C5 0.8931
204 4MB 0.8928
205 SYD 0.8927
206 ESJ 0.8927
207 6FG 0.8926
208 1BW 0.8924
209 IS2 0.8923
210 4BX 0.8921
211 N5B 0.8919
212 GNV 0.8919
213 IQ5 0.8919
214 0NX 0.8919
215 JSX 0.8918
216 RA7 0.8918
217 S1D 0.8917
218 4JE 0.8917
219 RCV 0.8915
220 60L 0.8914
221 92G 0.8913
222 VBC 0.8910
223 795 0.8910
224 ET0 0.8909
225 2QC 0.8908
226 A8D 0.8908
227 5SJ 0.8908
228 NPX 0.8907
229 6KT 0.8904
230 SAB 0.8903
231 1HR 0.8903
232 FCW 0.8900
233 K4V 0.8900
234 LZ5 0.8900
235 S0A 0.8900
236 Q2S 0.8900
237 RZ5 0.8898
238 KWV 0.8897
239 YE6 0.8895
240 L1T 0.8895
241 5TZ 0.8894
242 J6W 0.8893
243 4MP 0.8892
244 TJM 0.8892
245 VM1 0.8892
246 90G 0.8891
247 49P 0.8891
248 RSV 0.8890
249 NAL 0.8888
250 UN3 0.8888
251 AMR 0.8887
252 UN9 0.8886
253 R7T 0.8885
254 ZTW 0.8884
255 D1G 0.8882
256 SJR 0.8881
257 H4E 0.8880
258 FMH 0.8879
259 JMM 0.8879
260 SWX 0.8877
261 5TO 0.8876
262 344 0.8876
263 FQV 0.8875
264 HHB 0.8874
265 A5H 0.8873
266 0OK 0.8871
267 G2V 0.8870
268 G14 0.8869
269 CR4 0.8868
270 STX 0.8865
271 1KN 0.8863
272 7EH 0.8859
273 GNY 0.8859
274 657 0.8858
275 1Q2 0.8856
276 NRA 0.8855
277 5GV 0.8854
278 A7Q 0.8854
279 T1N 0.8853
280 6H2 0.8853
281 1Q1 0.8851
282 PIQ 0.8850
283 9FH 0.8850
284 XCG 0.8850
285 BQ2 0.8849
286 801 0.8848
287 272 0.8846
288 D3G 0.8846
289 LO1 0.8844
290 M5A 0.8844
291 4ZF 0.8844
292 N91 0.8843
293 9JH 0.8842
294 4NS 0.8841
295 2P3 0.8839
296 GB5 0.8838
297 5TY 0.8835
298 H75 0.8833
299 GO2 0.8826
300 S8P 0.8823
301 3VX 0.8823
302 6L6 0.8823
303 121 0.8822
304 KW8 0.8822
305 GNJ 0.8818
306 6C5 0.8818
307 CX6 0.8817
308 FMQ 0.8816
309 MD6 0.8815
310 A7N 0.8815
311 7O4 0.8812
312 CT0 0.8812
313 F4E 0.8812
314 2L1 0.8811
315 6MW 0.8810
316 N1E 0.8808
317 CX5 0.8807
318 HDI 0.8807
319 FF2 0.8807
320 363 0.8802
321 5FL 0.8802
322 PTR 0.8802
323 80G 0.8799
324 EUH 0.8798
325 M83 0.8797
326 AQN 0.8796
327 2PV 0.8796
328 BBP 0.8795
329 V2Z 0.8795
330 4VY 0.8794
331 4FF 0.8792
332 D9Z 0.8792
333 0LO 0.8791
334 A5Q 0.8790
335 NEU 0.8790
336 SNV 0.8790
337 A6Z 0.8788
338 68C 0.8787
339 P4T 0.8785
340 ZEC 0.8785
341 YI6 0.8784
342 QTD 0.8783
343 CUQ 0.8782
344 JP2 0.8777
345 FZM 0.8777
346 4FE 0.8776
347 0F3 0.8776
348 WA1 0.8776
349 AH6 0.8774
350 L1O 0.8772
351 9JT 0.8772
352 3W8 0.8772
353 FQX 0.8771
354 M78 0.8771
355 4YZ 0.8769
356 6C9 0.8769
357 JL7 0.8768
358 LR2 0.8768
359 1V4 0.8768
360 9KZ 0.8768
361 F63 0.8764
362 ERZ 0.8764
363 EEK 0.8762
364 7G0 0.8760
365 5F8 0.8760
366 WCU 0.8760
367 BIO 0.8756
368 SOJ 0.8755
369 ENO 0.8754
370 ALE 0.8753
371 EAT 0.8753
372 H4B 0.8753
373 DUR 0.8752
374 U55 0.8749
375 BMZ 0.8749
376 EQW 0.8748
377 EES 0.8746
378 1HP 0.8745
379 1V3 0.8744
380 PTB 0.8744
381 2PK 0.8743
382 SNO 0.8743
383 ITE 0.8742
384 3AD 0.8742
385 RNO 0.8740
386 5TU 0.8739
387 4NB 0.8739
388 MGB 0.8739
389 ZEA 0.8738
390 K82 0.8737
391 MR6 0.8736
392 3D3 0.8736
393 124 0.8736
394 YPN 0.8736
395 OHJ 0.8736
396 JGY 0.8735
397 0DF 0.8733
398 LQ2 0.8729
399 1DR 0.8727
400 0LA 0.8727
401 TMG 0.8726
402 EV3 0.8726
403 HH6 0.8726
404 M29 0.8725
405 WF4 0.8723
406 245 0.8723
407 DX2 0.8722
408 HC4 0.8721
409 WV7 0.8721
410 108 0.8720
411 HBI 0.8718
412 7G2 0.8717
413 20D 0.8717
414 F40 0.8714
415 TPM 0.8712
416 833 0.8710
417 2FX 0.8710
418 5LA 0.8709
419 CX4 0.8708
420 X0U 0.8706
421 1V1 0.8705
422 5NR 0.8705
423 ZYX 0.8704
424 7PJ 0.8702
425 8NB 0.8699
426 A18 0.8699
427 2GQ 0.8698
428 EUE 0.8698
429 35K 0.8697
430 NAG 0.8697
431 122 0.8696
432 3F4 0.8693
433 TFQ 0.8692
434 5GT 0.8692
435 DHC 0.8689
436 RGK 0.8689
437 A73 0.8689
438 CXH 0.8687
439 DVQ 0.8686
440 6C4 0.8686
441 G1L 0.8686
442 D1Y 0.8684
443 SZ5 0.8683
444 AO 0.8683
445 FNT 0.8683
446 H2B 0.8681
447 S0F 0.8681
448 1SF 0.8677
449 8D6 0.8675
450 F4K 0.8673
451 120 0.8671
452 3SU 0.8671
453 0OY 0.8670
454 DAH 0.8670
455 CNI 0.8666
456 J84 0.8665
457 U7E 0.8665
458 KLV 0.8662
459 CUE 0.8661
460 4NZ 0.8661
461 WLH 0.8660
462 E6Q 0.8660
463 ZHA 0.8659
464 1R5 0.8657
465 C53 0.8657
466 CSN 0.8656
467 5B2 0.8653
468 C4E 0.8653
469 CUH 0.8651
470 XI7 0.8647
471 GHQ 0.8647
472 JCQ 0.8646
473 AZM 0.8645
474 AM4 0.8644
475 REG 0.8644
476 F6R 0.8643
477 62D 0.8639
478 BZJ 0.8633
479 135 0.8632
480 GB4 0.8632
481 3D8 0.8630
482 P93 0.8628
483 S0E 0.8628
484 G8V 0.8627
485 7MX 0.8625
486 492 0.8625
487 NIF 0.8624
488 HPK 0.8624
489 25F 0.8622
490 08C 0.8622
491 250 0.8620
492 LR5 0.8619
493 LIT 0.8618
494 0SX 0.8616
495 OQC 0.8615
496 3G3 0.8612
497 9R5 0.8611
498 5WK 0.8610
499 OJD 0.8609
500 4G2 0.8609
501 TYR 0.8609
502 HPX 0.8608
503 5SP 0.8608
504 3AE 0.8605
505 AWE 0.8605
506 SYE 0.8603
507 RKV 0.8599
508 6ZE 0.8599
509 IBP 0.8597
510 ZRK 0.8595
511 IWT 0.8588
512 FT6 0.8586
513 ZSP 0.8586
514 IOP 0.8585
515 J3B 0.8575
516 0QA 0.8573
517 4BF 0.8573
518 E1K 0.8572
519 DFL 0.8571
520 EWG 0.8571
521 P9E 0.8568
522 5XL 0.8567
523 K48 0.8561
524 5KN 0.8561
525 JGB 0.8556
526 789 0.8555
527 39Z 0.8550
528 YIE 0.8545
529 JPQ 0.8545
530 A63 0.8529
531 MBT 0.8526
532 EMF 0.8517
533 Z25 0.8515
534 27F 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6QZ3; Ligand: BEZ; 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: 6qz3.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback