Receptor
PDB id Resolution Class Description Source Keywords
2xvn 2.35 Å EC: 3.2.1.14 A. FUMIGATUS CHITINASE A1 PHENYL-METHYLGUANYLUREA COMPLEX ASPERGILLUS FUMIGATUS HYDROLASE INHIBITOR
Ref.: NATURAL PRODUCT-GUIDED DISCOVERY OF A FUNGAL CHITINASE INHIBITOR. CHEM.BIOL. V. 17 1275 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:1338;
B:1339;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
KLS A:1338;
B:1340;
 Valid;
Valid;
 none;
none;
 ic50 = 112 uM
192.218 C9 H12 N4 O CNC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4TX6 1.9 Å EC: 3.2.1.14 AFCHIA1 IN COMPLEX WITH COMPOUND 1 ASPERGILLUS FUMIGATUS A1163 PLANT-TYPE INHIBITION HYDROLASE
Ref.: SCREENING-BASED DISCOVERY OF ASPERGILLUS FUMIGATUS PLANT-TYPE CHITINASE INHIBITORS FEBS LETT V. 588 3282 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4TX6 ic50 = 2.6 uM 38B C13 H11 N3 O3 CC1=Nc2c(c....
2 2XTK ic50 = 164 uM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
3 2XVN ic50 = 112 uM KLS C9 H12 N4 O CNC(=O)NC(....
4 2XUC ic50 = 79 uM XRG C4 H10 N4 O [H]/N=C(NC....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4TX6 ic50 = 2.6 uM 38B C13 H11 N3 O3 CC1=Nc2c(c....
2 2XTK ic50 = 164 uM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
3 2XVN ic50 = 112 uM KLS C9 H12 N4 O CNC(=O)NC(....
4 2XUC ic50 = 79 uM XRG C4 H10 N4 O [H]/N=C(NC....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4TX6 ic50 = 2.6 uM 38B C13 H11 N3 O3 CC1=Nc2c(c....
2 2XTK ic50 = 164 uM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
3 2XVN ic50 = 112 uM KLS C9 H12 N4 O CNC(=O)NC(....
4 2XUC ic50 = 79 uM XRG C4 H10 N4 O [H]/N=C(NC....
5 2UY4 Ki = 21 uM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
6 4TXE ic50 = 2.4 uM 38F C20 H25 N O2 Cc1ccc(cc1....
7 2UY3 Ki = 600 uM H33 C7 H7 Cl N4 O2 CN1c2c([nH....
8 2UY5 Ki = 3.2 uM H35 C10 H9 N5 O c1cc(oc1)C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KLS; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 KLS 1 1
2 BSU 0.461538 0.666667
3 XRG 0.459459 0.78125
4 PHU 0.414634 0.6875
Similar Ligands (3D)
Ligand no: 1; Ligand: KLS; Similar ligands found: 643
No: Ligand Similarity coefficient
1 S0D 0.9730
2 WA1 0.9622
3 FZM 0.9587
4 JAH 0.9583
5 PQM 0.9533
6 M4N 0.9531
7 6P3 0.9523
8 PQS 0.9515
9 LR8 0.9504
10 SWX 0.9468
11 E3X 0.9453
12 8CC 0.9453
13 JCZ 0.9448
14 5TT 0.9443
15 FHV 0.9440
16 0OO 0.9429
17 11X 0.9423
18 LZ5 0.9422
19 GOE 0.9421
20 1FE 0.9411
21 2PV 0.9408
22 0UL 0.9407
23 VC3 0.9401
24 S0A 0.9397
25 QIV 0.9394
26 XCG 0.9391
27 XI7 0.9384
28 4HB 0.9381
29 54E 0.9379
30 3VQ 0.9377
31 TID 0.9375
32 4FC 0.9370
33 GB5 0.9365
34 OLU 0.9362
35 2QC 0.9339
36 KW7 0.9337
37 TMG 0.9337
38 NK5 0.9336
39 6FG 0.9334
40 P4T 0.9332
41 3VS 0.9328
42 795 0.9327
43 6MW 0.9324
44 4AU 0.9322
45 ZHA 0.9318
46 2FX 0.9317
47 1A5 0.9317
48 S7D 0.9313
49 A51 0.9309
50 1ZC 0.9303
51 6H2 0.9302
52 2PK 0.9300
53 2P3 0.9296
54 2JX 0.9284
55 TPM 0.9280
56 ZTW 0.9278
57 G14 0.9274
58 L1T 0.9273
59 KLE 0.9272
60 YE6 0.9267
61 K0G 0.9265
62 YIP 0.9261
63 LO1 0.9260
64 JMG 0.9257
65 EYY 0.9257
66 B1J 0.9257
67 0XR 0.9250
68 F18 0.9250
69 0ON 0.9248
70 U13 0.9244
71 FYR 0.9243
72 RA7 0.9243
73 ERZ 0.9242
74 S7S 0.9242
75 68B 0.9238
76 397 0.9237
77 L2K 0.9236
78 27K 0.9235
79 EYJ 0.9234
80 6SD 0.9234
81 GVY 0.9232
82 Y3L 0.9232
83 ODK 0.9231
84 9VZ 0.9230
85 7KE 0.9229
86 S7G 0.9228
87 PTU 0.9228
88 80G 0.9227
89 ZRK 0.9226
90 NY4 0.9226
91 5H6 0.9225
92 K7H 0.9221
93 KPV 0.9220
94 833 0.9219
95 T03 0.9218
96 DHC 0.9218
97 9JT 0.9217
98 1EB 0.9213
99 GO2 0.9213
100 AOY 0.9208
101 XRS 0.9203
102 OJD 0.9202
103 GZ2 0.9198
104 0SY 0.9198
105 ZZA 0.9198
106 HL6 0.9197
107 JA5 0.9197
108 0NX 0.9195
109 5VU 0.9194
110 4BX 0.9193
111 YIH 0.9189
112 PPN 0.9188
113 9NB 0.9187
114 7MW 0.9185
115 245 0.9185
116 6FB 0.9184
117 613 0.9180
118 7R4 0.9176
119 L15 0.9176
120 3VX 0.9175
121 F02 0.9174
122 RSV 0.9170
123 F4K 0.9168
124 WCU 0.9167
125 I2E 0.9166
126 GGB 0.9164
127 9FH 0.9162
128 8D6 0.9161
129 5PV 0.9159
130 P7V 0.9159
131 HRM 0.9157
132 4CN 0.9154
133 5DL 0.9153
134 0A9 0.9150
135 536 0.9148
136 1Q2 0.9146
137 531 0.9146
138 0NJ 0.9144
139 H75 0.9143
140 BVS 0.9141
141 QME 0.9138
142 FF2 0.9137
143 28A 0.9136
144 3S9 0.9134
145 C0H 0.9134
146 N91 0.9133
147 848 0.9132
148 NFZ 0.9125
149 C53 0.9125
150 363 0.9125
151 TZM 0.9124
152 4ZF 0.9124
153 3IP 0.9124
154 LR2 0.9124
155 D26 0.9122
156 657 0.9121
157 CBE 0.9120
158 F63 0.9119
159 ITE 0.9117
160 0K7 0.9116
161 EGV 0.9111
162 KMY 0.9106
163 BQ2 0.9106
164 C4E 0.9105
165 5C1 0.9105
166 1XS 0.9104
167 92G 0.9101
168 X48 0.9101
169 X0U 0.9099
170 HNT 0.9096
171 1PS 0.9095
172 6C4 0.9095
173 47V 0.9095
174 PRL 0.9090
175 5S9 0.9089
176 72D 0.9089
177 S7V 0.9086
178 N9J 0.9084
179 GNW 0.9082
180 AJ1 0.9082
181 4I8 0.9081
182 7FU 0.9077
183 0FR 0.9076
184 IPO 0.9075
185 7EH 0.9071
186 5SJ 0.9071
187 AWE 0.9070
188 6C5 0.9070
189 K3D 0.9070
190 381 0.9065
191 2J1 0.9065
192 7O4 0.9064
193 JBZ 0.9061
194 AJG 0.9060
195 1Q1 0.9059
196 TOH 0.9057
197 BP7 0.9057
198 JX7 0.9055
199 MR6 0.9055
200 QBP 0.9054
201 AES 0.9052
202 AHN 0.9049
203 MKN 0.9049
204 6C8 0.9048
205 HC4 0.9047
206 C82 0.9046
207 5OR 0.9044
208 NAL 0.9043
209 BZQ 0.9042
210 FBC 0.9040
211 2WU 0.9038
212 5ER 0.9038
213 5TO 0.9035
214 EES 0.9035
215 IQQ 0.9033
216 A6Z 0.9031
217 MD6 0.9029
218 ENW 0.9029
219 HJD 0.9027
220 PIQ 0.9026
221 83D 0.9026
222 VJJ 0.9025
223 NPI 0.9023
224 A5Q 0.9020
225 G2V 0.9020
226 API 0.9019
227 ZE7 0.9014
228 OQC 0.9014
229 EQW 0.9013
230 VFG 0.9011
231 A9K 0.9010
232 SJR 0.9009
233 6FR 0.9008
234 PUE 0.9007
235 9BF 0.9007
236 A6W 0.9005
237 A5E 0.9005
238 SNV 0.9004
239 NDD 0.9004
240 P81 0.9004
241 OA1 0.9003
242 A5H 0.9003
243 N9M 0.9002
244 Q4G 0.9002
245 6L6 0.9001
246 7ZL 0.9000
247 6N4 0.8997
248 PQV 0.8997
249 RCV 0.8996
250 L03 0.8996
251 HAR 0.8995
252 PPY 0.8995
253 SOJ 0.8993
254 3VW 0.8989
255 A98 0.8988
256 ARG 0.8986
257 MSR 0.8986
258 DAR 0.8985
259 MR4 0.8985
260 1KN 0.8980
261 6KT 0.8979
262 5WK 0.8979
263 NMM 0.8978
264 D25 0.8977
265 A9B 0.8977
266 492 0.8974
267 5O6 0.8974
268 6HO 0.8972
269 LVD 0.8971
270 A7H 0.8971
271 HPP 0.8970
272 0OY 0.8969
273 120 0.8968
274 IBP 0.8967
275 CK2 0.8967
276 ILO 0.8966
277 DAH 0.8963
278 5TU 0.8963
279 PZX 0.8963
280 IOP 0.8962
281 GJG 0.8961
282 A18 0.8961
283 RYV 0.8959
284 BSA 0.8958
285 2D2 0.8955
286 ZYQ 0.8953
287 GB4 0.8950
288 3IL 0.8949
289 HSA 0.8948
290 0DF 0.8948
291 M78 0.8947
292 4NP 0.8944
293 PJL 0.8944
294 CR4 0.8944
295 5LD 0.8943
296 122 0.8943
297 J1K 0.8943
298 7ZO 0.8943
299 YZ9 0.8943
300 BMZ 0.8941
301 124 0.8940
302 54F 0.8939
303 MJW 0.8938
304 BX4 0.8938
305 78Y 0.8937
306 5TZ 0.8936
307 S98 0.8936
308 EQA 0.8936
309 LPA 0.8936
310 1N5 0.8933
311 0OK 0.8933
312 4CF 0.8930
313 FCW 0.8930
314 STL 0.8928
315 EUH 0.8926
316 KWV 0.8926
317 FT6 0.8924
318 CT0 0.8922
319 8V8 0.8919
320 L5D 0.8919
321 HH6 0.8919
322 OJM 0.8918
323 3D8 0.8917
324 IWT 0.8912
325 A7N 0.8911
326 FMQ 0.8911
327 3H2 0.8910
328 D9Z 0.8910
329 VFM 0.8908
330 ZMG 0.8906
331 PHQ ALA 0.8905
332 ZYC 0.8905
333 7G2 0.8901
334 MR5 0.8898
335 RKN 0.8897
336 XDK 0.8896
337 FER 0.8895
338 BVA 0.8895
339 8YH 0.8894
340 5E5 0.8893
341 121 0.8887
342 J38 0.8886
343 KYN 0.8885
344 TYC 0.8884
345 ZRL 0.8883
346 4MB 0.8883
347 OOG 0.8880
348 4Z3 0.8879
349 JPQ 0.8879
350 5RP 0.8878
351 AHL 0.8878
352 CPZ 0.8877
353 6C9 0.8877
354 IJ6 0.8877
355 5OO 0.8876
356 SZA 0.8876
357 WG8 0.8874
358 4UM 0.8871
359 TZP 0.8865
360 RPN 0.8865
361 XOG 0.8865
362 3ZB 0.8864
363 BC5 0.8864
364 SNU 0.8863
365 FY8 0.8860
366 36Y 0.8859
367 P80 0.8858
368 1DR 0.8858
369 PML 0.8858
370 XRX 0.8858
371 PBN 0.8857
372 D8Q 0.8857
373 ALY 0.8855
374 AVX 0.8854
375 ENO 0.8853
376 1AJ 0.8852
377 3IB 0.8852
378 4AF 0.8851
379 HDI 0.8848
380 4FP 0.8847
381 YE7 0.8847
382 TB8 0.8846
383 VFJ 0.8845
384 IEE 0.8845
385 LJ1 0.8845
386 7G0 0.8844
387 4BY 0.8844
388 KDG 0.8843
389 0LO 0.8843
390 52F 0.8842
391 D3G 0.8842
392 TRP 0.8841
393 4FE 0.8838
394 CIR 0.8838
395 PTB 0.8837
396 HXY 0.8836
397 4FF 0.8835
398 HX4 0.8834
399 PNP 0.8832
400 D53 0.8831
401 ACE PHE 0.8831
402 H4B 0.8830
403 JF5 0.8828
404 5B2 0.8827
405 3CX 0.8826
406 SYD 0.8826
407 6J5 0.8825
408 4XF 0.8825
409 RGP 0.8824
410 NFA 0.8824
411 FCD 0.8822
412 CS2 0.8821
413 DTR 0.8820
414 5LA 0.8820
415 AN3 0.8820
416 K4V 0.8820
417 S60 0.8818
418 RES 0.8817
419 CIU 0.8816
420 NE2 0.8816
421 HL4 0.8811
422 1OT 0.8810
423 DTY 0.8809
424 ALE 0.8809
425 7EL 0.8806
426 GHQ 0.8805
427 GO8 0.8805
428 EZL 0.8804
429 BGU 0.8802
430 LOT 0.8801
431 1HP 0.8801
432 AZM 0.8801
433 4BL 0.8799
434 GVA 0.8799
435 0QA 0.8799
436 PHE 0.8798
437 KNA 0.8798
438 HRG 0.8797
439 LJ4 0.8797
440 ZEC 0.8796
441 4LW 0.8793
442 UNJ 0.8792
443 FQX 0.8791
444 TCA 0.8791
445 AOT 0.8790
446 26C 0.8790
447 37E 0.8788
448 IDZ 0.8788
449 4G2 0.8787
450 TYR 0.8786
451 4NS 0.8783
452 3F4 0.8783
453 50C 0.8781
454 RE2 0.8780
455 D8Y 0.8779
456 X2M 0.8779
457 5NR 0.8778
458 DI9 0.8777
459 3NF 0.8776
460 7N8 0.8775
461 TYE 0.8775
462 CFA 0.8774
463 TEF 0.8774
464 TZF 0.8771
465 CX6 0.8769
466 D1G 0.8769
467 ZEA 0.8768
468 NIF 0.8764
469 36M 0.8763
470 IIH 0.8763
471 BXS 0.8762
472 F4E 0.8762
473 2GQ 0.8761
474 801 0.8760
475 TIA 0.8757
476 7FZ 0.8757
477 L22 0.8756
478 5WN 0.8754
479 JF8 0.8753
480 SQV 0.8751
481 ZSP 0.8751
482 3SU 0.8750
483 N5B 0.8750
484 3R4 0.8750
485 BVB 0.8745
486 LJ3 0.8744
487 P4L 0.8742
488 JSX 0.8741
489 F40 0.8741
490 ITW 0.8741
491 I3E 0.8738
492 6ZX 0.8736
493 7VP 0.8734
494 WV7 0.8734
495 3D3 0.8733
496 OCA 0.8733
497 ING 0.8732
498 TJM 0.8730
499 FC2 0.8730
500 C0V 0.8730
501 4ZD 0.8727
502 M83 0.8725
503 4V2 0.8722
504 H35 0.8721
505 0V7 0.8719
506 49P 0.8718
507 S8G 0.8713
508 DA2 0.8713
509 LJ2 0.8713
510 PO6 0.8711
511 56D 0.8711
512 8M5 0.8709
513 WLH 0.8709
514 RGK 0.8708
515 BIO 0.8708
516 4LV 0.8707
517 YZM 0.8700
518 XIZ 0.8698
519 SB7 0.8697
520 J9N 0.8696
521 5TY 0.8696
522 VUP 0.8696
523 3XH 0.8695
524 NIR 0.8694
525 STX 0.8694
526 LQ2 0.8694
527 4BF 0.8693
528 CK1 0.8692
529 II4 0.8691
530 RKV 0.8690
531 CIY 0.8689
532 LUM 0.8688
533 LTN 0.8687
534 HPK 0.8686
535 XYP XYP 0.8686
536 J6W 0.8686
537 H2B 0.8686
538 HBI 0.8686
539 VGV 0.8685
540 72E 0.8682
541 PRO GLY 0.8680
542 RDV 0.8675
543 A4N 0.8672
544 1V1 0.8672
545 4Z9 0.8669
546 PFF 0.8667
547 94X 0.8666
548 LL2 0.8664
549 TCR 0.8663
550 ANC 0.8662
551 S0E 0.8662
552 MMS 0.8662
553 IW3 0.8662
554 7XA 0.8660
555 HJ1 0.8657
556 NAG 0.8656
557 4NB 0.8655
558 38E 0.8655
559 KWB 0.8653
560 S1D 0.8653
561 ZZ2 0.8651
562 ESJ 0.8651
563 BNL 0.8650
564 ESX 0.8650
565 KLV 0.8649
566 20D 0.8647
567 RNO 0.8647
568 DXK 0.8647
569 DFL 0.8644
570 IS2 0.8644
571 PA5 0.8643
572 8NB 0.8641
573 C0W 0.8640
574 EVF 0.8640
575 JGB 0.8640
576 CX5 0.8637
577 IYR 0.8636
578 D4G 0.8635
579 650 0.8635
580 ZIP 0.8634
581 SNO 0.8634
582 7L4 0.8634
583 6DQ 0.8633
584 WDW 0.8633
585 DPN 0.8632
586 A4T 0.8631
587 2M7 0.8630
588 P2L 0.8629
589 SZ5 0.8628
590 58X 0.8627
591 LWA 0.8626
592 64Z 0.8626
593 A73 0.8624
594 25F 0.8623
595 ASP SER 0.8623
596 JFS 0.8622
597 XDL XYP 0.8620
598 N0Z 0.8619
599 LI7 0.8618
600 XEV 0.8615
601 NIY 0.8615
602 PBA 0.8612
603 HNH 0.8609
604 HFA 0.8608
605 UAY 0.8600
606 2LT 0.8598
607 3W8 0.8597
608 CHQ 0.8594
609 0BP 0.8594
610 68C 0.8591
611 1Z6 0.8590
612 1V4 0.8589
613 IW5 0.8589
614 Z3R 0.8589
615 0X2 0.8588
616 EUE 0.8586
617 9KZ 0.8585
618 1R5 0.8585
619 PLP 0.8584
620 M74 0.8583
621 V1T 0.8582
622 HNL 0.8581
623 N7I 0.8577
624 PSJ 0.8570
625 HNK 0.8569
626 PW5 0.8568
627 NKI 0.8567
628 3AE 0.8565
629 KAP 0.8558
630 8UY 0.8557
631 HPZ 0.8554
632 B21 0.8553
633 47X 0.8552
634 NPS 0.8552
635 K7M 0.8552
636 0QV 0.8551
637 A63 0.8550
638 ESP 0.8548
639 PH3 0.8546
640 E4P 0.8545
641 ICB 0.8544
642 FHC 0.8527
643 1L5 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4TX6; Ligand: 38B; 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: 4tx6.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4TX6; Ligand: 38B; 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: 4tx6.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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