Receptor
PDB id Resolution Class Description Source Keywords
4MSS 1.8 Å EC: 3.2.1.52 CRYSTAL STRUCTURE OF BURKHOLDERIA CENOCEPACIA FAMILY 3 GLYCO HYDROLASE (NAGZ) BOUND TO (3S,4R,5R,6S)-3-ACETAMIDO-4,5,6- T RIHYDROXYAZEPANE BURKHOLDERIA CENOCEPACIA TIM BARREL HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: SELECTIVE TRIHYDROXYAZEPANE NAGZ INHIBITORS INCREAS SENSITIVITY OF PSEUDOMONAS AERUGINOSA TO BETA-LACTA CHEM.COMMUN.(CAMB.) V. 49 10983 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:403;
B:402;
A:402;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
2CZ A:401;
B:401;
Valid;
Valid;
none;
none;
Ki = 3.6 uM
204.224 C8 H16 N2 O4 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UTQ 2.2 Å EC: 3.2.1.52 CRYSTAL STRUCTURE OF BURKHOLDERIA CENOCEPACIA FAMILY 3 GLYCO HYDROLASE (NAGZ) BOUND TO PUGNAC BURKHOLDERIA CENOCEPACIA GLYCOSIDE HYDROLASE GH FAMILY 3 HYDROLASE-HYDROLASE INHIBCOMPLEX
Ref.: CONFORMATIONAL FLEXIBILITY OF THE GLYCOSIDASE NAGZ TO BIND STRUCTURALLY DIVERSE INHIBITORS TO SUPPRESS BETA-LACTAM ANTIBIOTIC RESISTANCE. PROTEIN SCI. V. 26 1161 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 5UTQ Ki = 0.05 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
2 5UTP Ki = 3 uM 8M7 C19 H27 N3 O7 CCC(CC)C(=....
3 4MSS Ki = 3.6 uM 2CZ C8 H16 N2 O4 CC(=O)N[C@....
4 5UTR Kd = 7 uM 8MP C10 H20 N2 O4 CCCC(=O)N[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 5UTQ Ki = 0.05 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
2 5UTP Ki = 3 uM 8M7 C19 H27 N3 O7 CCC(CC)C(=....
3 4MSS Ki = 3.6 uM 2CZ C8 H16 N2 O4 CC(=O)N[C@....
4 5UTR Kd = 7 uM 8MP C10 H20 N2 O4 CCCC(=O)N[....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 5UTQ Ki = 0.05 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
2 5UTP Ki = 3 uM 8M7 C19 H27 N3 O7 CCC(CC)C(=....
3 4MSS Ki = 3.6 uM 2CZ C8 H16 N2 O4 CC(=O)N[C@....
4 5UTR Kd = 7 uM 8MP C10 H20 N2 O4 CCCC(=O)N[....
5 3GSM - VPU C18 H25 N3 O7 CCCCC(=O)N....
6 2OXN Ki = 0.036 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
7 3GS6 - NP6 C17 H23 N3 O7 CCCC(=O)N[....
8 1Y65 - NAG C8 H15 N O6 CC(=O)N[C@....
9 4GVF - NAG C8 H15 N O6 CC(=O)N[C@....
10 4GVI - NAG AH0 n/a n/a
11 4HZM Ki = 23.2 uM 1BW C10 H20 N2 O4 CCCC(=O)N[....
12 5G3R - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2CZ; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 2CZ 1 1
2 F34 1 1
3 8MP 0.595745 0.877551
4 NOK 0.510638 0.836735
5 DJN 0.510638 0.836735
Similar Ligands (3D)
Ligand no: 1; Ligand: 2CZ; Similar ligands found: 489
No: Ligand Similarity coefficient
1 NAG 0.9708
2 NDG 0.9522
3 57O 0.9454
4 GDL 0.9315
5 GCU 0.9307
6 JTH 0.9279
7 LIP 0.9271
8 EVA 0.9254
9 BDP 0.9233
10 NBG 0.9217
11 GCB 0.9207
12 9KH 0.9196
13 K3Q 0.9187
14 SKM 0.9183
15 BGC 0.9165
16 BM3 0.9164
17 61M 0.9141
18 S0G 0.9136
19 68A 0.9130
20 GLC 0.9119
21 GJP 0.9117
22 NGA 0.9108
23 LTM 0.9107
24 PH2 0.9105
25 27B 0.9100
26 HDL 0.9097
27 G2F 0.9096
28 F5C 0.9091
29 I4D 0.9089
30 94B 0.9088
31 BPY 0.9085
32 PA1 0.9082
33 BEU 0.9068
34 EMZ 0.9065
35 VNL 0.9062
36 GC2 0.9061
37 BNX 0.9053
38 MQB 0.9051
39 ZPF 0.9050
40 5OF 0.9048
41 DHY 0.9048
42 PRF 0.9041
43 N3W 0.9033
44 GCS 0.9033
45 LDP 0.9033
46 9ZE 0.9028
47 G3F 0.9025
48 EXD 0.9021
49 AY4 0.9019
50 LOG 0.9019
51 TNX 0.9017
52 4XV 0.9016
53 4AA 0.9015
54 HHR 0.9014
55 NLA 0.9014
56 R9Y 0.9012
57 12T 0.9012
58 GAL 0.9011
59 CN0 0.9010
60 A2G 0.9010
61 XFE 0.9008
62 J9Q 0.9006
63 KGK 0.9004
64 5NS 0.9004
65 IBM 0.9003
66 3C4 0.9002
67 4KL 0.9001
68 DHK 0.8999
69 L7T 0.8999
70 4XS 0.8997
71 GTC 0.8996
72 6FZ 0.8996
73 2CL 0.8992
74 GDE 0.8990
75 92P 0.8986
76 UFV 0.8984
77 CLZ 0.8984
78 8NX 0.8982
79 V1T 0.8981
80 15L 0.8980
81 54X 0.8979
82 DQA 0.8979
83 HQ6 0.8977
84 BY5 0.8974
85 CR1 0.8974
86 GTR 0.8973
87 97T 0.8973
88 3RI 0.8971
89 IPD 0.8970
90 5WU 0.8965
91 JF1 0.8965
92 3IT 0.8962
93 GF4 0.8961
94 IAC 0.8958
95 BBK 0.8957
96 QIC 0.8957
97 HA5 0.8952
98 SHG 0.8951
99 NOJ 0.8950
100 GLA 0.8950
101 JND 0.8949
102 LGC 0.8943
103 PMP 0.8942
104 4RU 0.8941
105 DHS 0.8939
106 ADA 0.8938
107 M3Q 0.8937
108 LYL 0.8935
109 SNG 0.8934
110 8W9 0.8934
111 BNT 0.8933
112 QMS 0.8932
113 DHB 0.8930
114 293 0.8929
115 ICB 0.8929
116 KMY 0.8928
117 ARP 0.8927
118 CIY 0.8927
119 APS 0.8925
120 1F1 0.8925
121 LAO 0.8924
122 DEE 0.8923
123 UFO 0.8923
124 KG1 0.8921
125 PFB 0.8917
126 GLP 0.8912
127 N2I 0.8911
128 CLU 0.8911
129 MQG 0.8910
130 LNR 0.8908
131 9H2 0.8907
132 948 0.8906
133 5RO 0.8905
134 OA3 0.8905
135 GLF 0.8905
136 ALX 0.8904
137 8S0 0.8902
138 KYA 0.8901
139 CAX 0.8900
140 H7Y 0.8898
141 DHC 0.8898
142 AX3 0.8897
143 505 0.8897
144 HBO 0.8897
145 IFG 0.8896
146 L99 0.8896
147 2F8 0.8893
148 ONR 0.8893
149 7I2 0.8892
150 15N 0.8891
151 CIP 0.8891
152 93K 0.8891
153 LZ2 0.8889
154 3A9 0.8889
155 9GP 0.8889
156 0FK 0.8889
157 0JD 0.8889
158 H5B 0.8888
159 MMS 0.8886
160 INO 0.8885
161 DC5 0.8884
162 URC 0.8880
163 KBG 0.8880
164 DNA 0.8878
165 8WT 0.8877
166 MAG 0.8877
167 DNF 0.8877
168 NVU 0.8876
169 SG2 0.8874
170 149 0.8874
171 RAT 0.8871
172 KTW 0.8871
173 TSS 0.8870
174 8GK 0.8869
175 5NI 0.8869
176 SBK 0.8864
177 ASO 0.8864
178 1XA 0.8862
179 NGW 0.8861
180 5NE 0.8861
181 0F9 0.8860
182 0P6 0.8859
183 HQD 0.8858
184 B4O 0.8858
185 EOL 0.8857
186 CHB 0.8856
187 B2Y 0.8855
188 N2M 0.8855
189 6HP 0.8854
190 SYA 0.8852
191 44V 0.8852
192 HPT 0.8850
193 9FE 0.8848
194 0FN 0.8847
195 42J 0.8847
196 2O6 0.8846
197 SOE 0.8845
198 CRE 0.8845
199 BZ2 0.8844
200 2H5 0.8844
201 8ZE 0.8844
202 2FG 0.8843
203 EVF 0.8843
204 PLP 0.8843
205 LKA 0.8842
206 8XQ 0.8840
207 P9P 0.8839
208 2KA 0.8838
209 BK9 0.8835
210 52C 0.8835
211 0HN 0.8835
212 9TW 0.8834
213 GXL 0.8833
214 6NT 0.8830
215 G4D 0.8830
216 L21 0.8830
217 VXX 0.8829
218 2ZM 0.8829
219 MS9 0.8829
220 9PY 0.8827
221 GCW 0.8827
222 289 0.8825
223 IOS 0.8824
224 6VD 0.8823
225 Z5P 0.8822
226 NGT 0.8822
227 FF2 0.8821
228 3MG 0.8820
229 790 0.8819
230 TZM 0.8819
231 M4E 0.8817
232 ICO 0.8817
233 7D2 0.8817
234 CH9 0.8812
235 8TX 0.8812
236 PRZ 0.8810
237 ESP 0.8810
238 BGN 0.8807
239 2BG 0.8805
240 0W1 0.8802
241 KJY 0.8802
242 X48 0.8801
243 GCV 0.8801
244 GLT 0.8798
245 A9P 0.8798
246 IJZ 0.8798
247 4ME 0.8798
248 A7W 0.8796
249 2BX 0.8796
250 X0V 0.8795
251 0HO 0.8795
252 3LJ 0.8794
253 EGR 0.8793
254 IHB 0.8791
255 XIY 0.8790
256 CPZ 0.8790
257 G1P 0.8789
258 6DP 0.8787
259 8NB 0.8787
260 J6W 0.8787
261 327 0.8786
262 NOY 0.8786
263 IPT 0.8786
264 TSR 0.8786
265 GAF 0.8784
266 6R8 0.8784
267 X6X 0.8784
268 N7I 0.8784
269 HQJ 0.8782
270 PFL 0.8781
271 LCN 0.8781
272 APZ 0.8780
273 L5V 0.8780
274 ALE 0.8780
275 ZON 0.8779
276 2EC 0.8779
277 H33 0.8778
278 8WO 0.8777
279 ODO 0.8776
280 F69 0.8775
281 209 0.8775
282 FOT 0.8775
283 YIO 0.8773
284 TTY 0.8773
285 6TZ 0.8772
286 GFP 0.8771
287 JDN 0.8770
288 6J9 0.8770
289 DIN 0.8769
290 C2Y 0.8768
291 N2Z 0.8768
292 1SV 0.8767
293 1M2 0.8767
294 VOH 0.8764
295 E7Z 0.8762
296 ICT 0.8760
297 8HC 0.8760
298 JP2 0.8760
299 B57 0.8759
300 N8Y 0.8757
301 4P0 0.8757
302 2HO 0.8756
303 15A 0.8752
304 JB8 0.8750
305 ASC 0.8750
306 BMA 0.8749
307 FP1 0.8749
308 MRW 0.8748
309 GCO 0.8748
310 1HN 0.8747
311 X09 0.8747
312 BCU 0.8746
313 DBH 0.8744
314 MBG 0.8744
315 JRB 0.8742
316 CFA 0.8741
317 MR1 0.8741
318 3Y7 0.8739
319 KTA 0.8739
320 BP3 0.8739
321 HKD 0.8739
322 8U3 0.8738
323 FIX 0.8736
324 MAJ 0.8735
325 MIC 0.8734
326 1GN 0.8734
327 6XI 0.8734
328 4TU 0.8732
329 KP6 0.8732
330 4NC 0.8732
331 IFL 0.8731
332 XX3 0.8730
333 61O 0.8729
334 UAN 0.8726
335 7VS 0.8726
336 TRP 0.8725
337 NGO 0.8725
338 Q88 0.8723
339 AIN 0.8721
340 4SX 0.8720
341 ZME 0.8720
342 OQC 0.8719
343 KFH 0.8718
344 OX2 0.8717
345 KDV 0.8714
346 GC3 0.8714
347 JF2 0.8712
348 GI3 0.8711
349 SKF 0.8710
350 MOK 0.8709
351 SHA 0.8709
352 Q6T 0.8707
353 CIT 0.8705
354 L46 0.8703
355 1A7 0.8702
356 MCO 0.8702
357 SLS 0.8702
358 KF5 0.8702
359 36E 0.8700
360 XDK 0.8700
361 GNM 0.8700
362 ST2 0.8695
363 P7Y 0.8693
364 S24 0.8693
365 NFM 0.8691
366 5RN 0.8690
367 E7S 0.8688
368 YTX 0.8688
369 FGZ 0.8687
370 HNQ 0.8686
371 I3A 0.8684
372 F31 0.8683
373 ORO 0.8683
374 ZB1 0.8682
375 EUG 0.8681
376 428 0.8681
377 M0Q 0.8679
378 JWB 0.8678
379 V55 0.8678
380 KOJ 0.8674
381 261 0.8673
382 M6P 0.8673
383 GSY 0.8672
384 JR2 0.8670
385 S3C 0.8670
386 TAG 0.8668
387 IFP 0.8667
388 JVA 0.8666
389 7ME 0.8666
390 363 0.8666
391 ZXD 0.8665
392 FHN 0.8664
393 DOB 0.8661
394 TWO 0.8659
395 5XC 0.8658
396 IV2 0.8658
397 5WY 0.8658
398 23J 0.8657
399 A6P 0.8657
400 KJ5 0.8656
401 FA1 0.8654
402 PXL 0.8649
403 BZ3 0.8649
404 3R6 0.8648
405 977 0.8647
406 AKH 0.8645
407 YO5 0.8644
408 SRO 0.8644
409 EKZ 0.8643
410 4V6 0.8643
411 FA0 0.8643
412 SXS 0.8641
413 EV0 0.8640
414 5OB 0.8639
415 XQK 0.8638
416 4FH 0.8636
417 512 0.8636
418 1BW 0.8635
419 JV4 0.8634
420 SLC 0.8630
421 9UL 0.8629
422 GPM 0.8629
423 42C 0.8628
424 MIG 0.8625
425 GHM 0.8623
426 2KU 0.8623
427 O2Y 0.8623
428 RP5 0.8621
429 HSX 0.8620
430 3HA 0.8620
431 AEH 0.8620
432 2LP 0.8619
433 F1A 0.8618
434 PJW 0.8618
435 7MX 0.8618
436 M2K 0.8616
437 2FY 0.8612
438 F4E 0.8610
439 NSG 0.8608
440 ST3 0.8608
441 2HC 0.8607
442 1WC 0.8606
443 A5P 0.8606
444 5CU 0.8605
445 67Y 0.8605
446 AS3 0.8604
447 FLC 0.8604
448 R20 0.8603
449 GTK 0.8598
450 1Z8 0.8598
451 SR1 0.8597
452 49O 0.8595
453 GZ2 0.8594
454 FH2 0.8594
455 BZE 0.8594
456 FDK 0.8594
457 MXD 0.8593
458 CTL 0.8593
459 CKX 0.8591
460 SJ5 0.8585
461 GOX 0.8581
462 M1E 0.8581
463 KLK 0.8580
464 K5W 0.8580
465 DGJ 0.8580
466 BSX 0.8576
467 QAS 0.8574
468 UEG 0.8574
469 NCV 0.8573
470 0N7 0.8572
471 GLO 0.8572
472 E1T 0.8571
473 BEA 0.8569
474 TB8 0.8566
475 K97 0.8563
476 GO8 0.8562
477 4NO 0.8562
478 AFR 0.8558
479 3C1 0.8554
480 86L 0.8554
481 M0W 0.8553
482 S7B 0.8551
483 J9T 0.8551
484 TFU 0.8548
485 2FQ 0.8531
486 XAZ 0.8531
487 QAT 0.8530
488 GM7 0.8521
489 PO6 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UTQ; Ligand: OAN; 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: 5utq.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5UTQ; Ligand: OAN; 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: 5utq.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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