Receptor
PDB id Resolution Class Description Source Keywords
6F8B 1.3 Å EC: 3.4.24.26 LASB BOUND TO THIOL BASED INHIBITOR PSEUDOMONAS AERUGINOSA LASB INHIBITOR HYDROLASE
Ref.: BINDING MODE CHARACTERIZATION AND EARLY IN VIVO EVA OF FRAGMENT-LIKE THIOLS AS INHIBITORS OF THE VIRULE FACTOR LASB FROM PSEUDOMONAS AERUGINOSA. ACS INFECT DIS V. 4 988 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:402;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
CXH A:404;
A:403;
 Valid;
Valid;
 none;
none;
 ic50 = 6.6 uM
236.118 C8 H7 Cl2 N O S c1cc(...
CA A:401;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6F8B 1.3 Å EC: 3.4.24.26 LASB BOUND TO THIOL BASED INHIBITOR PSEUDOMONAS AERUGINOSA LASB INHIBITOR HYDROLASE
Ref.: BINDING MODE CHARACTERIZATION AND EARLY IN VIVO EVA OF FRAGMENT-LIKE THIOLS AS INHIBITORS OF THE VIRULE FACTOR LASB FROM PSEUDOMONAS AERUGINOSA. ACS INFECT DIS V. 4 988 2018
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6F8B ic50 = 6.6 uM CXH C8 H7 Cl2 N O S c1cc(c(cc1....
2 1U4G - HPI C23 H27 N3 O6 c1ccc(cc1)....
3 3DBK - RDF C23 H34 N3 O10 P C[C@H]1[C@....
4 6FZX Ki = 12.3 uM EEK C9 H8 Cl2 N2 O3 c1cc(c(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 6F8B ic50 = 6.6 uM CXH C8 H7 Cl2 N O S c1cc(c(cc1....
2 1U4G - HPI C23 H27 N3 O6 c1ccc(cc1)....
3 3DBK - RDF C23 H34 N3 O10 P C[C@H]1[C@....
4 6FZX Ki = 12.3 uM EEK C9 H8 Cl2 N2 O3 c1cc(c(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 6F8B ic50 = 6.6 uM CXH C8 H7 Cl2 N O S c1cc(c(cc1....
2 1U4G - HPI C23 H27 N3 O6 c1ccc(cc1)....
3 3DBK - RDF C23 H34 N3 O10 P C[C@H]1[C@....
4 6FZX Ki = 12.3 uM EEK C9 H8 Cl2 N2 O3 c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CXH; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CXH 1 1
2 9NB 0.404255 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: CXH; Similar ligands found: 723
No: Ligand Similarity coefficient
1 8NB 0.9535
2 XDE 0.9509
3 ALE 0.9509
4 IYR 0.9500
5 YOF 0.9485
6 DAH 0.9484
7 DHC 0.9464
8 GT4 0.9441
9 FER 0.9431
10 N7I 0.9421
11 TYL 0.9411
12 TYR 0.9409
13 E7S 0.9407
14 H4E 0.9378
15 DHY 0.9376
16 CWD 0.9369
17 VXX 0.9346
18 C9M 0.9344
19 BWD 0.9342
20 8U3 0.9340
21 L22 0.9334
22 R20 0.9332
23 X48 0.9328
24 CIY 0.9320
25 PH3 0.9314
26 GJK 0.9311
27 QIV 0.9311
28 FWD 0.9309
29 GO2 0.9304
30 MPV 0.9295
31 4BF 0.9293
32 2LT 0.9289
33 YTX 0.9287
34 4XF 0.9280
35 L5V 0.9279
36 IWD 0.9278
37 36Y 0.9273
38 XCG 0.9272
39 J6W 0.9265
40 BP7 0.9265
41 E3X 0.9262
42 GVY 0.9259
43 HQJ 0.9253
44 GOE 0.9250
45 AMR 0.9247
46 D8Q 0.9247
47 M78 0.9246
48 CPZ 0.9245
49 TMG 0.9244
50 4FE 0.9235
51 IWT 0.9233
52 TYE 0.9232
53 LDP 0.9232
54 PPY 0.9229
55 FF2 0.9227
56 MSR 0.9227
57 TYC 0.9222
58 42J 0.9219
59 N91 0.9213
60 15E 0.9212
61 A7H 0.9210
62 9R5 0.9210
63 3ZB 0.9208
64 ESI 0.9207
65 HC4 0.9204
66 HWD 0.9202
67 Y3L 0.9198
68 F4E 0.9195
69 QBM 0.9184
70 6TZ 0.9182
71 9B3 0.9180
72 JGB 0.9179
73 0NX 0.9178
74 ESP 0.9177
75 GZ2 0.9174
76 A5E 0.9174
77 AEG 0.9173
78 9FE 0.9171
79 KTW 0.9168
80 3VX 0.9167
81 92P 0.9166
82 B41 0.9160
83 BZ2 0.9159
84 X0U 0.9158
85 4BL 0.9156
86 36M 0.9154
87 3A9 0.9152
88 4BY 0.9152
89 2FX 0.9152
90 PHE 0.9149
91 428 0.9143
92 4I8 0.9141
93 ESX 0.9140
94 EN1 0.9137
95 P81 0.9136
96 LL1 0.9136
97 ITE 0.9133
98 PHI 0.9132
99 I3E 0.9128
100 363 0.9128
101 OGA 0.9126
102 4WL 0.9125
103 YPN 0.9125
104 UNJ 0.9124
105 P80 0.9124
106 AKG 0.9122
107 HFA 0.9120
108 DHB 0.9120
109 IHB 0.9118
110 0F9 0.9118
111 7VP 0.9116
112 ENO 0.9114
113 NAG 0.9114
114 5TY 0.9112
115 S7S 0.9112
116 H7Y 0.9112
117 ONR 0.9109
118 XIZ 0.9109
119 ZHA 0.9106
120 ICB 0.9101
121 5LA 0.9099
122 9TW 0.9099
123 TCA 0.9099
124 SNU 0.9099
125 P9P 0.9096
126 5OO 0.9096
127 6FZ 0.9093
128 INO 0.9092
129 6KT 0.9086
130 BZE 0.9085
131 M5H 0.9083
132 BNL 0.9082
133 HA5 0.9080
134 R9Y 0.9079
135 M4E 0.9079
136 93K 0.9077
137 PO6 0.9077
138 M6Z 0.9076
139 NFA 0.9074
140 DTY 0.9070
141 GB5 0.9070
142 CHB 0.9069
143 L99 0.9068
144 1F1 0.9068
145 BPW 0.9067
146 LNR 0.9066
147 0HN 0.9065
148 PFF 0.9065
149 HX4 0.9062
150 A29 0.9060
151 VNL 0.9058
152 P7Y 0.9053
153 0HO 0.9053
154 2HC 0.9052
155 HNK 0.9052
156 ZEC 0.9051
157 CH9 0.9050
158 S60 0.9047
159 BPY 0.9047
160 KMY 0.9046
161 RNO 0.9045
162 HRM 0.9045
163 1A7 0.9044
164 BQ2 0.9044
165 NFM 0.9044
166 ARP 0.9042
167 2UB 0.9041
168 4FA 0.9040
169 A5H 0.9039
170 NYL 0.9039
171 3C4 0.9037
172 H4B 0.9037
173 069 0.9036
174 S0E 0.9035
175 EGR 0.9033
176 4V2 0.9030
177 2QC 0.9029
178 9UL 0.9029
179 DEW 0.9028
180 3QV 0.9026
181 BRH 0.9026
182 0JD 0.9025
183 2K8 0.9025
184 4HB 0.9025
185 QSB 0.9024
186 8W9 0.9024
187 1QP 0.9023
188 JCZ 0.9023
189 IAC 0.9021
190 TGX 0.9021
191 2ZM 0.9021
192 1M2 0.9019
193 9ZE 0.9018
194 CK2 0.9018
195 C2Y 0.9017
196 B40 0.9017
197 7MX 0.9017
198 3VS 0.9015
199 ABF 0.9014
200 AAN 0.9014
201 VM1 0.9014
202 EWG 0.9014
203 FUD 0.9012
204 A5P 0.9012
205 6RQ 0.9012
206 MMS 0.9011
207 6Q3 0.9010
208 J9T 0.9008
209 94W 0.9006
210 OMD 0.9005
211 TSS 0.9004
212 GO8 0.9003
213 MAJ 0.9003
214 6NT 0.9001
215 HDH 0.9000
216 TRP 0.9000
217 AC2 0.8999
218 8ZE 0.8998
219 AEH 0.8995
220 4P5 0.8994
221 GLN 0.8994
222 YRL 0.8992
223 ABI 0.8990
224 N8Y 0.8989
225 2O6 0.8989
226 6SD 0.8988
227 B1J 0.8987
228 JB8 0.8986
229 V1T 0.8985
230 XIY 0.8985
231 3VQ 0.8985
232 6FB 0.8985
233 GDE 0.8984
234 GF4 0.8984
235 68A 0.8983
236 EYV 0.8978
237 TZF 0.8978
238 HCI 0.8977
239 0FK 0.8977
240 EE8 0.8977
241 CFA 0.8977
242 4FF 0.8976
243 EUE 0.8975
244 7MW 0.8975
245 N1E 0.8973
246 PIM 0.8972
247 GWM 0.8971
248 ANC 0.8971
249 TSR 0.8966
250 2BG 0.8964
251 MXD 0.8963
252 6ZX 0.8963
253 27K 0.8962
254 ZSP 0.8961
255 AX3 0.8958
256 61M 0.8958
257 92G 0.8957
258 KTJ 0.8956
259 EVF 0.8956
260 SRO 0.8956
261 PD2 0.8954
262 6L6 0.8953
263 TZM 0.8953
264 FHB 0.8953
265 E1T 0.8951
266 4HP 0.8950
267 3NY 0.8950
268 LO1 0.8949
269 EEK 0.8947
270 K7M 0.8947
271 4FH 0.8946
272 IOP 0.8945
273 GB4 0.8945
274 MP5 0.8944
275 D3G 0.8944
276 4XV 0.8942
277 S2G 0.8941
278 4YO 0.8941
279 M4T 0.8941
280 MNP 0.8940
281 IPO 0.8939
282 X0V 0.8939
283 EXD 0.8939
284 2HO 0.8938
285 DHK 0.8937
286 0W1 0.8935
287 PJW 0.8935
288 PBN 0.8934
289 EOL 0.8934
290 JAW 0.8933
291 4NC 0.8933
292 MYJ 0.8933
293 4SX 0.8931
294 4LW 0.8930
295 8XL 0.8930
296 15N 0.8929
297 4ZA 0.8928
298 PNZ 0.8928
299 80G 0.8926
300 AN3 0.8925
301 5F5 0.8924
302 PIY 0.8922
303 1Z6 0.8922
304 FHC 0.8920
305 HBO 0.8919
306 PLP 0.8918
307 MQN 0.8917
308 N4E 0.8917
309 8HC 0.8915
310 6QF 0.8915
311 0BP 0.8915
312 1L5 0.8913
313 3QM 0.8913
314 CWJ 0.8912
315 7O4 0.8912
316 AY4 0.8911
317 BGU 0.8910
318 RD4 0.8910
319 HPT 0.8910
320 C1M 0.8908
321 L03 0.8908
322 2HG 0.8908
323 GCO 0.8906
324 9FL 0.8906
325 PRA 0.8905
326 4XS 0.8904
327 DNF 0.8903
328 R2P 0.8901
329 MD6 0.8901
330 PH2 0.8899
331 MS9 0.8899
332 NNO 0.8899
333 XQI 0.8899
334 TU0 0.8896
335 OHJ 0.8895
336 SLS 0.8894
337 HPP 0.8894
338 2BX 0.8894
339 7MU 0.8894
340 F31 0.8893
341 JDN 0.8893
342 IOS 0.8892
343 F4K 0.8891
344 BHO 0.8890
345 ZYR 0.8889
346 6NI 0.8888
347 PHU 0.8886
348 HL4 0.8886
349 KDV 0.8886
350 DRG 0.8885
351 ZME 0.8884
352 78Y 0.8883
353 D2G 0.8883
354 HHH 0.8881
355 2AL 0.8881
356 JG8 0.8880
357 3HM 0.8880
358 463 0.8880
359 PLR 0.8878
360 VFG 0.8877
361 OTR 0.8877
362 J9N 0.8876
363 A6W 0.8875
364 ICO 0.8874
365 RP3 0.8873
366 C82 0.8872
367 PRZ 0.8871
368 5F8 0.8871
369 CCV 0.8868
370 GZL 0.8867
371 ANN 0.8866
372 GVG 0.8866
373 SG2 0.8865
374 8WO 0.8865
375 APS 0.8865
376 N2I 0.8863
377 7WR 0.8863
378 DPN 0.8862
379 JND 0.8862
380 SKF 0.8862
381 ZZA 0.8859
382 G6P 0.8858
383 4A3 0.8857
384 SWX 0.8857
385 55D 0.8856
386 PAC 0.8855
387 HHS 0.8855
388 STX 0.8853
389 UA5 0.8852
390 HNT 0.8851
391 RKV 0.8851
392 I2E 0.8851
393 4JQ 0.8850
394 9BF 0.8848
395 88L 0.8847
396 2HU 0.8846
397 4Z9 0.8846
398 8WT 0.8845
399 C53 0.8845
400 JLZ 0.8843
401 4ME 0.8842
402 EMZ 0.8842
403 795 0.8842
404 K82 0.8841
405 2LY 0.8840
406 HSO 0.8840
407 PDC 0.8839
408 4LV 0.8839
409 HNL 0.8838
410 EV0 0.8838
411 G14 0.8837
412 5NI 0.8837
413 268 0.8837
414 1FE 0.8837
415 KYA 0.8836
416 SKA 0.8835
417 QSH 0.8835
418 KYN 0.8835
419 BHS 0.8835
420 ISZ 0.8834
421 OQC 0.8833
422 N2M 0.8831
423 0XR 0.8830
424 B85 0.8829
425 4TU 0.8829
426 XDK 0.8829
427 6HP 0.8828
428 SKM 0.8828
429 4R1 0.8826
430 UFO 0.8826
431 344 0.8825
432 56D 0.8824
433 AOT 0.8823
434 8NX 0.8823
435 EQW 0.8822
436 1EB 0.8821
437 SYE 0.8820
438 NDG 0.8820
439 2JX 0.8819
440 UFV 0.8817
441 JAH 0.8816
442 258 0.8815
443 0TU 0.8815
444 LSQ 0.8813
445 IS2 0.8813
446 BIO 0.8810
447 PBA 0.8810
448 HSX 0.8810
449 BL0 0.8809
450 6N4 0.8808
451 AZM 0.8808
452 GLU 0.8808
453 DE5 0.8805
454 3HP 0.8804
455 DHS 0.8804
456 M3H 0.8803
457 TB8 0.8803
458 EKZ 0.8802
459 QMP 0.8802
460 BG6 0.8802
461 5H6 0.8801
462 A7N 0.8800
463 FDR 0.8800
464 173 0.8800
465 LTT 0.8800
466 9CA 0.8799
467 ARG 0.8797
468 SSC 0.8795
469 JFJ 0.8793
470 K2T 0.8792
471 J9Q 0.8791
472 97T 0.8789
473 1FD 0.8789
474 7FU 0.8789
475 ZYQ 0.8788
476 36E 0.8786
477 SJK 0.8785
478 AEF 0.8783
479 DIN 0.8783
480 C9E 0.8782
481 HIS 0.8782
482 5O6 0.8781
483 DXK 0.8781
484 IV2 0.8777
485 DGN 0.8774
486 HQ9 0.8774
487 S0W 0.8774
488 2FY 0.8773
489 492 0.8773
490 M2K 0.8771
491 1BW 0.8770
492 PPT 0.8769
493 3R6 0.8768
494 39O 0.8768
495 MRW 0.8767
496 NY4 0.8765
497 50C 0.8763
498 7AP 0.8763
499 3R4 0.8761
500 A98 0.8761
501 5E5 0.8760
502 HJH 0.8759
503 5RO 0.8758
504 86L 0.8758
505 OW7 0.8758
506 N9J 0.8757
507 BNF 0.8756
508 GNM 0.8756
509 GJP 0.8755
510 L15 0.8755
511 2F6 0.8755
512 DTR 0.8753
513 4MB 0.8752
514 1IT 0.8751
515 2GQ 0.8751
516 JBZ 0.8751
517 HX3 0.8750
518 K7H 0.8750
519 TWO 0.8750
520 52C 0.8749
521 VGD 0.8746
522 3D3 0.8745
523 TPA 0.8745
524 FBB 0.8744
525 STT 0.8743
526 PZI 0.8743
527 CTE 0.8741
528 XX2 0.8741
529 HG3 0.8741
530 5FL 0.8739
531 2UD 0.8737
532 P9E 0.8737
533 E4P 0.8736
534 ODO 0.8734
535 BZ3 0.8733
536 KOJ 0.8730
537 LEL 0.8729
538 PEA 0.8728
539 S2P 0.8726
540 4Z3 0.8725
541 5RN 0.8725
542 5XC 0.8723
543 DUR 0.8722
544 HNH 0.8720
545 NCT 0.8720
546 A7W 0.8719
547 ZON 0.8718
548 K4V 0.8718
549 HHR 0.8717
550 SHI 0.8715
551 HPS 0.8715
552 1PS 0.8714
553 JP2 0.8713
554 FYR 0.8712
555 LJ3 0.8712
556 45L 0.8711
557 ASC 0.8710
558 12T 0.8708
559 2J1 0.8707
560 FMQ 0.8707
561 SEP 0.8707
562 4NS 0.8706
563 DEE 0.8705
564 LVD 0.8705
565 JF1 0.8705
566 657 0.8705
567 6J9 0.8705
568 KTA 0.8705
569 JA5 0.8705
570 OOG 0.8704
571 5VM 0.8704
572 6ME 0.8703
573 NIZ 0.8703
574 4NM 0.8702
575 DE3 0.8701
576 CLZ 0.8701
577 0FR 0.8700
578 DDU 0.8700
579 KF5 0.8700
580 D6G 0.8700
581 NPA 0.8699
582 4KL 0.8699
583 BPU 0.8698
584 RVE 0.8696
585 3N0 0.8696
586 RBJ 0.8695
587 5WN 0.8693
588 8OZ 0.8692
589 0LO 0.8691
590 H2B 0.8691
591 5OB 0.8691
592 LIP 0.8690
593 NQH 0.8687
594 J1K 0.8687
595 V55 0.8686
596 SYV 0.8685
597 NVU 0.8684
598 M45 0.8683
599 3MB 0.8683
600 MOK 0.8683
601 SOR 0.8682
602 2P3 0.8681
603 EUG 0.8681
604 LGT 0.8680
605 NWD 0.8679
606 K3D 0.8679
607 W29 0.8676
608 4AB 0.8676
609 27B 0.8673
610 MIL 0.8672
611 DGL 0.8671
612 VFJ 0.8670
613 RP5 0.8669
614 FHV 0.8669
615 BDI 0.8668
616 RSV 0.8668
617 7W1 0.8667
618 14W 0.8667
619 TLM 0.8667
620 QMS 0.8665
621 6C5 0.8663
622 36R 0.8662
623 SSB 0.8662
624 HHI 0.8661
625 TOH 0.8660
626 RA7 0.8659
627 7I2 0.8659
628 PMP 0.8658
629 JY2 0.8657
630 1KP 0.8657
631 BGP 0.8654
632 JF2 0.8653
633 1HN 0.8652
634 F9Y 0.8652
635 FP1 0.8651
636 4RU 0.8650
637 HQT 0.8649
638 PLP PMP 0.8649
639 DHI 0.8648
640 3SU 0.8647
641 6HO 0.8647
642 2HQ 0.8646
643 X04 0.8646
644 5TT 0.8645
645 GLP 0.8645
646 4NP 0.8644
647 7ZL 0.8643
648 YE6 0.8643
649 3PG 0.8641
650 CC5 0.8641
651 FGZ 0.8640
652 5TO 0.8638
653 GLO 0.8636
654 CR1 0.8635
655 DQU 0.8634
656 DHR 0.8634
657 GJZ 0.8630
658 MLZ 0.8630
659 G12 0.8630
660 5WZ 0.8628
661 4Z1 0.8627
662 S8D 0.8626
663 LYS 0.8626
664 BEA 0.8626
665 5AD 0.8625
666 K3Q 0.8624
667 HBI 0.8624
668 K97 0.8623
669 6DP 0.8623
670 DXP 0.8621
671 86J 0.8621
672 5RP 0.8618
673 L13 0.8617
674 URS 0.8617
675 VFM 0.8616
676 PMF 0.8616
677 NGA 0.8615
678 505 0.8614
679 261 0.8613
680 SMN 0.8612
681 54Z 0.8611
682 PUE 0.8611
683 THM 0.8609
684 5QX 0.8609
685 4BX 0.8608
686 GGL 0.8606
687 ODK 0.8605
688 YE7 0.8604
689 R9J 0.8603
690 F0J 0.8602
691 5B2 0.8601
692 I3A 0.8601
693 MR1 0.8600
694 C0H 0.8600
695 F1X 0.8594
696 N3W 0.8594
697 SME 0.8591
698 SHA 0.8590
699 OVM 0.8590
700 Q02 0.8588
701 1QV 0.8585
702 IPD 0.8584
703 BY5 0.8584
704 N2Z 0.8582
705 ONH 0.8581
706 833 0.8578
707 B2J 0.8573
708 GRO 0.8570
709 3VW 0.8569
710 I1E 0.8567
711 4M4 0.8565
712 B4O 0.8564
713 BZJ 0.8563
714 PEY 0.8559
715 PQT 0.8559
716 AHN 0.8555
717 2LP 0.8555
718 YZ9 0.8550
719 5SP 0.8546
720 JRB 0.8530
721 BSX 0.8529
722 CWM 0.8522
723 4JT 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6F8B; Ligand: CXH; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 6f8b.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5A3Y VAL LYS 41.5282
Pocket No.: 2; Query (leader) PDB : 6F8B; Ligand: CXH; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 6f8b.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5A3Y VAL LYS 41.5282
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