Receptor
PDB id Resolution Class Description Source Keywords
6S5J 2.42 Å EC: 7.-.-.- STRICTOSIDINE SYNTHASE FROM OPHIORRHIZA PUMILA IN COMPLEX WI ETHYL-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE OPHIORRHIZA PUMILA ALKALOID C-C BOND PICTET-SPENGLERASE LYASE
Ref.: INVERTED BINDING OF NON-NATURAL SUBSTRATES IN STRIC SYNTHASE LEADS TO A SWITCH OF STEREOCHEMICAL OUTCOM ENZYME-CATALYZED PICTET-SPENGLER REACTIONS. J.AM.CHEM.SOC. V. 142 792 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KW8 A:401;
 Valid;
 none;
 submit data
200.28 C13 H16 N2 CC[C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6S5M 1.9 Å EC: 7.-.-.- STRICTOSIDINE SYNTHASE FROM OPHIORRHIZA PUMILA IN COMPLEX WI N-PROPYL-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE OPHIORRHIZA PUMILA ALKALOID C-C BOND PICTET-SPENGLERASE LYASE
Ref.: INVERTED BINDING OF NON-NATURAL SUBSTRATES IN STRIC SYNTHASE LEADS TO A SWITCH OF STEREOCHEMICAL OUTCOM ENZYME-CATALYZED PICTET-SPENGLER REACTIONS. J.AM.CHEM.SOC. V. 142 792 2020
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 6S5J - KW8 C13 H16 N2 CC[C@H]1c2....
2 6S5M - KWH C14 H18 N2 CCC[C@H]1c....
3 6S5Q - KWQ C15 H20 N2 CC(C)C[C@H....
4 6S5U - KWK C15 H22 N2 CC(C)CCNCC....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 6S5J - KW8 C13 H16 N2 CC[C@H]1c2....
2 6S5M - KWH C14 H18 N2 CCC[C@H]1c....
3 6S5Q - KWQ C15 H20 N2 CC(C)C[C@H....
4 6S5U - KWK C15 H22 N2 CC(C)CCNCC....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 6S5J - KW8 C13 H16 N2 CC[C@H]1c2....
2 6S5M - KWH C14 H18 N2 CCC[C@H]1c....
3 6S5Q - KWQ C15 H20 N2 CC(C)C[C@H....
4 6S5U - KWK C15 H22 N2 CC(C)CCNCC....
5 3V1S - 0LH C10 H12 N2 c1ccc2c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KW8; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 KW8 1 1
2 KWQ 0.745455 0.880952
3 KWH 0.732143 0.926829
Similar Ligands (3D)
Ligand no: 1; Ligand: KW8; Similar ligands found: 510
No: Ligand Similarity coefficient
1 BZJ 0.9554
2 2J2 0.9444
3 BGU 0.9395
4 GF4 0.9389
5 9FL 0.9387
6 VM1 0.9386
7 R20 0.9364
8 JG8 0.9342
9 L5V 0.9340
10 WUB 0.9291
11 5RO 0.9291
12 GNV 0.9291
13 IWT 0.9284
14 6FB 0.9252
15 X0W 0.9248
16 0W1 0.9239
17 JTA 0.9233
18 0NX 0.9226
19 BPY 0.9224
20 5TZ 0.9217
21 9CA 0.9210
22 HHS 0.9210
23 V1T 0.9210
24 9R5 0.9207
25 795 0.9206
26 MPV 0.9203
27 L22 0.9201
28 DQU 0.9198
29 FDR 0.9196
30 WS7 0.9195
31 CNI 0.9191
32 XDE 0.9191
33 D3G 0.9190
34 N1E 0.9188
35 1IT 0.9186
36 EN1 0.9185
37 JXZ 0.9184
38 78Y 0.9182
39 1A7 0.9180
40 GNY 0.9177
41 7VP 0.9171
42 B62 0.9165
43 1VK 0.9163
44 IQZ 0.9162
45 UNJ 0.9161
46 CH9 0.9152
47 PJW 0.9150
48 12T 0.9149
49 NGO 0.9147
50 GSY 0.9147
51 BZE 0.9145
52 HQD 0.9145
53 5GU 0.9137
54 AN3 0.9134
55 0LO 0.9131
56 A29 0.9125
57 344 0.9124
58 BNL 0.9119
59 NAG 0.9118
60 JXW 0.9113
61 JP2 0.9112
62 2K8 0.9107
63 0XT 0.9107
64 GJP 0.9105
65 XM5 0.9097
66 428 0.9094
67 7B3 0.9093
68 VXX 0.9088
69 RKV 0.9087
70 PH2 0.9086
71 HRM 0.9085
72 0N7 0.9085
73 TXW 0.9082
74 27B 0.9081
75 3QV 0.9078
76 KJU 0.9078
77 BZ2 0.9076
78 LL1 0.9073
79 AJV 0.9070
80 9ZE 0.9069
81 363 0.9068
82 ZYR 0.9067
83 4YO 0.9067
84 1ZC 0.9067
85 QX4 0.9067
86 6QF 0.9066
87 GNM 0.9066
88 DX3 0.9065
89 2D2 0.9062
90 ESP 0.9061
91 7ME 0.9060
92 CK1 0.9058
93 NDG 0.9057
94 QMR 0.9050
95 EV2 0.9048
96 DPT 0.9045
97 TWO 0.9041
98 3A9 0.9041
99 5FL 0.9040
100 3PF 0.9039
101 M1Z 0.9037
102 GNJ 0.9037
103 DXK 0.9035
104 WS6 0.9031
105 5F8 0.9030
106 F31 0.9029
107 X11 0.9029
108 HHR 0.9027
109 F4E 0.9023
110 J9Q 0.9018
111 68A 0.9017
112 1QP 0.9017
113 MS0 0.9016
114 44V 0.9014
115 LEL 0.9014
116 YTX 0.9014
117 1Z8 0.9008
118 5QY 0.9007
119 5VL 0.9007
120 15N 0.9006
121 D48 0.9002
122 ANC 0.9001
123 3TC 0.9000
124 3C5 0.8998
125 15E 0.8995
126 PQK 0.8994
127 J9W 0.8992
128 JYB 0.8989
129 3Y7 0.8987
130 G3E 0.8986
131 2FY 0.8986
132 S60 0.8986
133 PRL 0.8986
134 A7H 0.8985
135 BCU 0.8985
136 PUE 0.8978
137 PEY 0.8978
138 Q71 0.8977
139 EVF 0.8977
140 SE2 0.8976
141 URC 0.8976
142 CKA 0.8976
143 BIK 0.8973
144 NCT 0.8972
145 9KZ 0.8971
146 TT4 0.8970
147 MXD 0.8970
148 0HO 0.8969
149 0BP 0.8966
150 7MX 0.8965
151 J9T 0.8963
152 5GV 0.8963
153 X0U 0.8963
154 SOV 0.8962
155 J5I 0.8961
156 EXD 0.8956
157 6FZ 0.8954
158 N0Z 0.8953
159 49P 0.8953
160 K44 0.8951
161 ANF 0.8951
162 AJY 0.8950
163 30G 0.8950
164 XHP 0.8948
165 ESX 0.8946
166 ZZA 0.8945
167 GVG 0.8944
168 AA 0.8944
169 1XA 0.8940
170 TCR 0.8936
171 H05 0.8934
172 60L 0.8933
173 0HN 0.8933
174 BEA 0.8931
175 1WC 0.8929
176 BP7 0.8929
177 6NT 0.8926
178 28N 0.8925
179 ZME 0.8924
180 AH9 0.8923
181 8W9 0.8921
182 44W 0.8921
183 97T 0.8921
184 0FR 0.8918
185 1F1 0.8918
186 LT2 0.8918
187 J6W 0.8917
188 36E 0.8916
189 20J 0.8916
190 JAW 0.8915
191 ES2 0.8913
192 2JK 0.8911
193 ABI 0.8909
194 3J8 0.8908
195 THA 0.8907
196 3NY 0.8906
197 CK2 0.8905
198 0JD 0.8905
199 HBI 0.8904
200 E7S 0.8903
201 E7R 0.8903
202 BQ2 0.8901
203 JYT 0.8900
204 8NX 0.8900
205 GC2 0.8899
206 JXK 0.8899
207 CSN 0.8899
208 AZ9 0.8897
209 8TX 0.8895
210 1L5 0.8891
211 7MU 0.8890
212 B5D 0.8889
213 2ZM 0.8889
214 SQ4 0.8889
215 MMJ 0.8885
216 E1T 0.8885
217 1KP 0.8884
218 R8Y 0.8882
219 4RU 0.8877
220 LFQ 0.8877
221 549 0.8875
222 JR2 0.8872
223 HBO 0.8870
224 L99 0.8870
225 TMG 0.8868
226 ONR 0.8867
227 9FE 0.8867
228 4I8 0.8864
229 5XC 0.8864
230 GHM 0.8857
231 0TU 0.8856
232 TR4 0.8855
233 UFO 0.8854
234 4VY 0.8852
235 3ZB 0.8852
236 PRF 0.8852
237 28A 0.8851
238 G14 0.8851
239 0W8 0.8850
240 1P8 0.8845
241 5TY 0.8845
242 YZ9 0.8845
243 1HN 0.8844
244 EWG 0.8844
245 6NI 0.8843
246 L03 0.8843
247 SRO 0.8841
248 PPY 0.8840
249 39O 0.8840
250 HX4 0.8839
251 I6G 0.8839
252 692 0.8837
253 6HO 0.8834
254 2C2 0.8831
255 MSR 0.8830
256 RA7 0.8830
257 MVN 0.8829
258 XI7 0.8827
259 SQ7 0.8825
260 J1K 0.8822
261 7FF 0.8821
262 ENO 0.8821
263 5RN 0.8820
264 5QX 0.8820
265 AH6 0.8819
266 S8A 0.8817
267 CLZ 0.8816
268 069 0.8815
269 JGB 0.8811
270 4P5 0.8810
271 LQ2 0.8809
272 V2Z 0.8809
273 KDV 0.8807
274 C53 0.8807
275 9UL 0.8806
276 N2M 0.8805
277 H4B 0.8804
278 L1T 0.8802
279 2UZ 0.8802
280 TOF 0.8801
281 SYA 0.8796
282 KYA 0.8796
283 II4 0.8795
284 JY2 0.8795
285 APS 0.8794
286 6KT 0.8794
287 INO 0.8791
288 86J 0.8788
289 W22 0.8783
290 8XL 0.8783
291 PHE 0.8783
292 ICO 0.8783
293 6X9 0.8782
294 MD6 0.8780
295 KTW 0.8779
296 4V2 0.8778
297 BHQ 0.8777
298 BK9 0.8776
299 ZSP 0.8775
300 E1K 0.8775
301 ESI 0.8774
302 4JQ 0.8771
303 8MO 0.8769
304 12Q 0.8768
305 5GT 0.8768
306 92P 0.8767
307 EUG 0.8766
308 2HQ 0.8765
309 TTL 0.8765
310 6L6 0.8764
311 4BY 0.8763
312 4Z4 0.8762
313 537 0.8762
314 ARP 0.8762
315 COU 0.8761
316 2FQ 0.8760
317 AH3 0.8759
318 N91 0.8758
319 HQJ 0.8757
320 75K 0.8755
321 8RK 0.8754
322 KJH 0.8754
323 VNL 0.8754
324 2B4 0.8753
325 3N1 0.8752
326 3D8 0.8752
327 DNF 0.8751
328 NIR 0.8751
329 0FK 0.8751
330 MAJ 0.8750
331 7MK 0.8750
332 X48 0.8747
333 FQX 0.8745
334 Q77 0.8745
335 MRW 0.8743
336 7VS 0.8737
337 ICB 0.8735
338 XX3 0.8734
339 FIX 0.8733
340 2HU 0.8733
341 GDL 0.8732
342 3Z8 0.8732
343 4A5 0.8731
344 KT7 0.8731
345 KUF 0.8730
346 SG2 0.8730
347 Z5P 0.8729
348 BIO 0.8728
349 CPZ 0.8727
350 KYN 0.8726
351 HNK 0.8724
352 URI 0.8724
353 JHY 0.8723
354 0F9 0.8723
355 AX3 0.8721
356 DNA 0.8720
357 BDP 0.8719
358 M1Q 0.8718
359 FHC 0.8717
360 BA5 0.8716
361 8HC 0.8715
362 C0H 0.8715
363 QSB 0.8715
364 4BL 0.8714
365 KCH 0.8714
366 67X 0.8712
367 OW4 0.8711
368 F95 0.8711
369 RM1 0.8711
370 ST1 0.8711
371 93K 0.8710
372 6ZW 0.8709
373 5NI 0.8706
374 DUR 0.8705
375 2O6 0.8702
376 SLC 0.8699
377 M0W 0.8699
378 5NU 0.8698
379 E1P 0.8697
380 TIA 0.8697
381 0FN 0.8696
382 2J1 0.8695
383 52F 0.8695
384 0FO 0.8694
385 E35 0.8693
386 492 0.8693
387 ASC 0.8692
388 M3H 0.8692
389 4WL 0.8691
390 P9P 0.8690
391 H5B 0.8689
392 JDN 0.8688
393 FXH 0.8687
394 JB8 0.8683
395 DHB 0.8683
396 L13 0.8679
397 QSH 0.8679
398 3YQ 0.8675
399 CFF 0.8674
400 N8Y 0.8674
401 AY4 0.8671
402 GDE 0.8671
403 0LH 0.8670
404 B21 0.8669
405 SYV 0.8668
406 EGR 0.8667
407 A9O 0.8667
408 5B2 0.8666
409 I3A 0.8665
410 SJK 0.8664
411 PQ0 0.8664
412 S7J 0.8663
413 OIA 0.8662
414 173 0.8661
415 WSD 0.8657
416 HA5 0.8657
417 3VQ 0.8655
418 RVE 0.8655
419 4G2 0.8653
420 3BU 0.8651
421 DRG 0.8650
422 EAE 0.8650
423 IQ5 0.8649
424 EA1 0.8649
425 4NZ 0.8648
426 4ZA 0.8647
427 SNU 0.8646
428 4XF 0.8645
429 TVP 0.8644
430 E3D 0.8642
431 PH3 0.8640
432 NVU 0.8640
433 0P6 0.8638
434 9FH 0.8638
435 ANN 0.8638
436 CTL 0.8637
437 U7E 0.8636
438 M2K 0.8635
439 CTN 0.8635
440 FBF 0.8633
441 4NO 0.8632
442 5WU 0.8631
443 57O 0.8629
444 K3Y 0.8627
445 4NC 0.8626
446 36Y 0.8625
447 ST3 0.8624
448 P9E 0.8622
449 4AA 0.8622
450 C2Y 0.8619
451 DX1 0.8618
452 6SD 0.8618
453 ZEC 0.8616
454 SXS 0.8616
455 M1H 0.8616
456 TGX 0.8616
457 61M 0.8615
458 4NB 0.8615
459 4V6 0.8612
460 LP8 0.8612
461 GO2 0.8608
462 4NM 0.8605
463 1U6 0.8604
464 GI3 0.8603
465 CTS 0.8603
466 QQQ 0.8602
467 JYW 0.8599
468 FCD 0.8598
469 PXL 0.8596
470 GXY 0.8594
471 OA3 0.8593
472 ADN 0.8589
473 OSB 0.8588
474 I2E 0.8586
475 5OB 0.8584
476 LDR 0.8581
477 5NE 0.8577
478 3VX 0.8575
479 54X 0.8573
480 HJ7 0.8571
481 DHK 0.8571
482 EUE 0.8571
483 1Z6 0.8571
484 E0O 0.8568
485 F1X 0.8567
486 MWP 0.8562
487 CX4 0.8562
488 CN0 0.8560
489 JZA 0.8559
490 RH1 0.8555
491 4TU 0.8553
492 HDH 0.8552
493 NGT 0.8550
494 Z13 0.8549
495 A9P 0.8547
496 KJY 0.8546
497 3AE 0.8545
498 8ZE 0.8545
499 HHH 0.8543
500 L7T 0.8542
501 N2I 0.8541
502 TRP 0.8541
503 LZ2 0.8540
504 XIY 0.8540
505 091 0.8540
506 92K 0.8533
507 K68 0.8530
508 M4E 0.8529
509 Q02 0.8522
510 2KA 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6S5M; Ligand: KWH; 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: 6s5m.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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