Receptor
PDB id Resolution Class Description Source Keywords
3G30 1.8 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 3 (G3 ESCHERICHIA COLI CTX-M BETA-LACTAMASE MOLECULAR DOCKING FRAGMENT INHIBITOANTIBIOTIC RESISTANCE HYDROLASE PLASMID HYDROLASE-HYDROLINHIBITOR COMPLEX
Ref.: MOLECULAR DOCKING AND LIGAND SPECIFICITY IN FRAGMEN INHIBITOR DISCOVERY NAT.CHEM.BIOL. V. 5 358 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G30 A:1;
A:2;
A:3;
 Valid;
Valid;
Valid;
 none;
none;
none;
 Ki = 3.1 mM
241.191 C11 H9 F2 N O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6BU3 1.15 Å EC: 3.5.2.6 CTX-M-27 BETA-LACTAMASE IN COMPLEX WITH A NON-COVALENT TETRA INHIBITOR ESCHERICHIA COLI TETRAZOLE INHIBITOR BETA-LACTAMASE ESBL HYDROLASE HYDROHYDROLASE INHIBITOR COMPLEX
Ref.: ANTIBACTERIAL SPECTRUM OF A TETRAZOLE-BASED REVERSI INHIBITOR OF SERINE BETA-LACTAMASES. ANTIMICROB. AGENTS V. 62 2018 CHEMOTHER.
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 48 families.
1 6CYU - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
2 5TWE - CAZ C17 H19 N5 O7 S2 CC(C)(C(=O....
3 4XXR - JSC C22 H17 N2 O6 Ru S CC1([C@@H]....
4 6MIA - 1CE C12 H12 N6 O S C1CCc2c(c3....
5 3G31 Ki = 1.3 mM GF1 C12 H15 N O4 C[C@@H](C(....
6 3G34 Ki = 1.1 mM 1CE C12 H12 N6 O S C1CCc2c(c3....
7 3HLW - CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
8 3G30 Ki = 3.1 mM G30 C11 H9 F2 N O3 c1cc(c(cc1....
9 6CYQ - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
10 3HVF - PNK C16 H20 N2 O5 S CC1([C@@H]....
11 3G32 Ki = 0.194 mM 3G3 C11 H9 N5 O2 c1ccc2c(c1....
12 3G2Z Ki = 4.4 mM GZ2 C7 H9 N5 O C1CC(=CC(=....
13 6BU3 Ki = 0.28 uM 3GK C16 H10 F3 N7 O c1cc(cc(c1....
14 3G35 Ki = 0.021 mM F13 C14 H10 F N5 O c1cc(cc(c1....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 3BFF - FPM C12 H15 N O5 S C[C@H]([C@....
2 6CYU - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
3 5TWE - CAZ C17 H19 N5 O7 S2 CC(C)(C(=O....
4 4XXR - JSC C22 H17 N2 O6 Ru S CC1([C@@H]....
5 6MIA - 1CE C12 H12 N6 O S C1CCc2c(c3....
6 3G31 Ki = 1.3 mM GF1 C12 H15 N O4 C[C@@H](C(....
7 3G34 Ki = 1.1 mM 1CE C12 H12 N6 O S C1CCc2c(c3....
8 3HLW - CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
9 3G30 Ki = 3.1 mM G30 C11 H9 F2 N O3 c1cc(c(cc1....
10 6CYQ - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
11 3HVF - PNK C16 H20 N2 O5 S CC1([C@@H]....
12 3G32 Ki = 0.194 mM 3G3 C11 H9 N5 O2 c1ccc2c(c1....
13 3G2Z Ki = 4.4 mM GZ2 C7 H9 N5 O C1CC(=CC(=....
14 6BU3 Ki = 0.28 uM 3GK C16 H10 F3 N7 O c1cc(cc(c1....
15 3G35 Ki = 0.021 mM F13 C14 H10 F N5 O c1cc(cc(c1....
50% Homology Family (57)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 5EOE - CIT C6 H8 O7 C(C(=O)O)C....
2 5EOO - CIT C6 H8 O7 C(C(=O)O)C....
3 6XJ8 Kd = 220 uM 8YF C12 H19 N3 O5 S [H]/N=C/NC....
4 6MEY Ki = 479 uM O5E C15 H14 N6 O c1ccc(cc1)....
5 6D15 Ki = 32.9 uM TWB C12 H13 O5 P Cc1cc2c(cc....
6 6D18 Ki = 1.4 uM GTV C12 H13 O5 P Cc1cc(c2c(....
7 6D17 Ki = 15.3 uM VKE C11 H9 O7 P c1c2c(cc3c....
8 6XD7 - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
9 6V1J - QNA C10 H9 B F O5 [B-]1([C@@....
10 6M7I Ki = 386 uM J84 C10 H7 Cl2 N7 c1cc(c(cc1....
11 5UJ3 - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
12 6D16 Ki = 8.4 uM FUJ C11 H11 O6 P COc1ccc2c(....
13 6D19 Ki = 0.246 uM YKG C11 H10 Br O5 P Cc1cc2c(c(....
14 6MLL Ki = 239 uM N1G C17 H13 N7 O c1ccc(cc1)....
15 5UJ4 - SFR C12 H17 N O6 S C[C@H]([C@....
16 6MNP - 1CE C12 H12 N6 O S C1CCc2c(c3....
17 3BFF - FPM C12 H15 N O5 S C[C@H]([C@....
18 6B68 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
19 6B6F - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
20 6B69 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
21 6B6A - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
22 4QB8 - 1TE C16 H21 N3 O4 S2 C[C@@H]1[C....
23 6B6C - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
24 6B6D - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
25 3NY4 - SMX C18 H18 N6 O5 S2 Cn1c(nnn1)....
26 6B6E - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
27 6CYU - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
28 5TWE - CAZ C17 H19 N5 O7 S2 CC(C)(C(=O....
29 4XXR - JSC C22 H17 N2 O6 Ru S CC1([C@@H]....
30 6MIA - 1CE C12 H12 N6 O S C1CCc2c(c3....
31 3G31 Ki = 1.3 mM GF1 C12 H15 N O4 C[C@@H](C(....
32 3G34 Ki = 1.1 mM 1CE C12 H12 N6 O S C1CCc2c(c3....
33 3HLW - CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
34 3G30 Ki = 3.1 mM G30 C11 H9 F2 N O3 c1cc(c(cc1....
35 6CYQ - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
36 3HVF - PNK C16 H20 N2 O5 S CC1([C@@H]....
37 3G32 Ki = 0.194 mM 3G3 C11 H9 N5 O2 c1ccc2c(c1....
38 3G2Z Ki = 4.4 mM GZ2 C7 H9 N5 O C1CC(=CC(=....
39 6BU3 Ki = 0.28 uM 3GK C16 H10 F3 N7 O c1cc(cc(c1....
40 3G35 Ki = 0.021 mM F13 C14 H10 F N5 O c1cc(cc(c1....
41 5FQJ - 6NT C6 H4 N4 O2 c1cc2c(cc1....
42 6TY6 - 6NT C6 H4 N4 O2 c1cc2c(cc1....
43 5FQK Kd = 15.8 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
44 5NE2 Ki = 84 pM DGL C5 H9 N O4 C(CC(=O)O)....
45 6QW7 - DSN C3 H7 N O3 C([C@H](C(....
46 2ZD8 - MER C17 H27 N3 O5 S C[C@@H]1[C....
47 1VM1 - TAZ C10 H12 N4 O5 S C[C@@]1([C....
48 3MKE - CZ6 C16 H25 B N4 O6 S B1(O[C@H](....
49 4FH2 - 0RN C8 H11 N O5 S CC1([C@@H]....
50 3SOI - CIT C6 H8 O7 C(C(=O)O)C....
51 2Y91 - 98J C5 H8 O4 C(CO)C(=O)....
52 1PZP Ki = 480 uM FTA C16 H13 N7 c1ccc(cc1)....
53 1PZO Ki = 460 uM CBT C15 H13 Cl2 N5 c1cc(ccc1C....
54 1NY0 - NBF C14 H16 B N O4 B(CNC(=O)c....
55 1NXY - SM2 C14 H14 B N O5 S B([C@H](c1....
56 3P98 - CIT C6 H8 O7 C(C(=O)O)C....
57 1W7F - ICT C6 H8 O7 C([C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: G30; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 G30 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: G30; Similar ligands found: 395
No: Ligand Similarity coefficient
1 FY8 0.9374
2 0RY 0.9220
3 GOE 0.9208
4 3N0 0.9188
5 4ZF 0.9178
6 H35 0.9164
7 EEK 0.9163
8 P1J 0.9152
9 1XS 0.9152
10 HA6 0.9143
11 EMU 0.9127
12 12R 0.9122
13 E9S 0.9112
14 ZEA 0.9112
15 5ER 0.9103
16 AUV 0.9101
17 Q5M 0.9096
18 4AU 0.9095
19 KCH 0.9089
20 HBI 0.9078
21 AOY 0.9077
22 1XF 0.9070
23 PW5 0.9069
24 6L6 0.9063
25 ZYV 0.9063
26 EMF 0.9061
27 JVD 0.9059
28 C4E 0.9057
29 YE6 0.9052
30 IQQ 0.9050
31 QUB 0.9048
32 Q4G 0.9048
33 1FL 0.9045
34 N18 0.9042
35 XI7 0.9034
36 7PJ 0.9032
37 UN4 0.9032
38 3D3 0.9031
39 GZV 0.9028
40 FHV 0.9028
41 28A 0.9023
42 RAY 0.9023
43 EAJ 0.9022
44 WA2 0.9014
45 1ZC 0.9013
46 JOV 0.9009
47 L5D 0.9007
48 DE7 0.9002
49 TRP 0.9001
50 1Q4 0.8997
51 XIF XYP 0.8996
52 XYP XIF 0.8996
53 AWE 0.8990
54 RKY 0.8989
55 NIY 0.8988
56 BIO 0.8983
57 108 0.8978
58 0FR 0.8978
59 D9Z 0.8977
60 M83 0.8976
61 KWV 0.8973
62 1SF 0.8972
63 5E5 0.8970
64 6DQ 0.8967
65 5WK 0.8966
66 WVV 0.8965
67 F40 0.8965
68 OCZ 0.8959
69 D8Q 0.8957
70 FC2 0.8956
71 XEV 0.8953
72 PQT 0.8953
73 3D8 0.8953
74 BVS 0.8952
75 5B2 0.8952
76 NW1 0.8951
77 D1G 0.8948
78 CMG 0.8946
79 3L1 0.8946
80 1HR 0.8946
81 PIQ 0.8945
82 2UD 0.8945
83 7GP 0.8945
84 0QV 0.8945
85 28B 0.8945
86 848 0.8943
87 FT6 0.8936
88 5AD 0.8935
89 ZEZ 0.8935
90 78U 0.8935
91 ADN 0.8934
92 QKU 0.8934
93 4YE 0.8930
94 7G2 0.8927
95 ZIP 0.8926
96 H4B 0.8926
97 0OK 0.8923
98 D2G 0.8922
99 MBP 0.8921
100 BHS 0.8921
101 1AJ 0.8920
102 SCE 0.8920
103 4GU 0.8917
104 47V 0.8916
105 ZYC 0.8914
106 AUY 0.8909
107 1Q1 0.8907
108 D1Y 0.8905
109 2JX 0.8904
110 S0A 0.8903
111 0DF 0.8902
112 KYN 0.8902
113 DBS 0.8901
114 4YF 0.8900
115 ZSP 0.8899
116 9UL 0.8894
117 6J3 0.8894
118 5VU 0.8890
119 B21 0.8889
120 QC1 0.8889
121 2JP 0.8889
122 U14 0.8889
123 4G2 0.8886
124 2QU 0.8885
125 XRS 0.8884
126 BDI 0.8884
127 LI7 0.8881
128 3C5 0.8879
129 Q9T 0.8879
130 5C1 0.8878
131 GJW 0.8877
132 BTN 0.8875
133 ZW2 0.8875
134 L15 0.8875
135 4KJ 0.8873
136 SIJ 0.8868
137 0XR 0.8867
138 1Q2 0.8867
139 EQA 0.8867
140 272 0.8866
141 PMM 0.8865
142 BXZ 0.8864
143 C1E 0.8864
144 0OP 0.8864
145 IJ1 0.8864
146 1ER 0.8863
147 EYY 0.8862
148 NAL 0.8861
149 TJM 0.8860
150 NEU 0.8858
151 M01 0.8858
152 NEO 0.8857
153 AJ4 0.8857
154 3AK 0.8856
155 0SY 0.8853
156 FCD 0.8853
157 LJ4 0.8851
158 MPU 0.8849
159 NK5 0.8845
160 NFZ 0.8844
161 ASE 0.8843
162 TCR 0.8839
163 ENG 0.8836
164 CDY 0.8834
165 BC3 0.8833
166 S8G 0.8833
167 15I 0.8829
168 NQ7 0.8828
169 22T 0.8828
170 38E 0.8827
171 DL6 0.8827
172 HWH 0.8827
173 ON1 0.8826
174 B4L 0.8825
175 7PS 0.8824
176 THM 0.8823
177 5F1 0.8822
178 5M2 0.8818
179 AC2 0.8817
180 BBY 0.8816
181 27K 0.8815
182 ONZ 0.8814
183 XYP XYP 0.8812
184 6C9 0.8812
185 K7H 0.8812
186 9CE 0.8810
187 AX4 0.8809
188 8Y7 0.8809
189 5F8 0.8809
190 27M 0.8808
191 FLF 0.8808
192 GA2 0.8808
193 EZN 0.8808
194 VAO 0.8808
195 OA1 0.8807
196 SNV 0.8807
197 ZIQ 0.8805
198 BP7 0.8802
199 H2B 0.8799
200 6FG 0.8799
201 X2M 0.8798
202 5TO 0.8798
203 XYP XDN 0.8797
204 XDN XYP 0.8797
205 5WS 0.8796
206 92O 0.8796
207 5BX 0.8794
208 RE4 0.8794
209 4BX 0.8794
210 5FL 0.8793
211 KWB 0.8792
212 0QA 0.8791
213 NPS 0.8790
214 LTN 0.8789
215 BXS 0.8789
216 4I5 0.8786
217 MQS 0.8784
218 833 0.8782
219 AZY 0.8781
220 WDW 0.8781
221 GHQ 0.8781
222 P2L 0.8778
223 VJJ 0.8778
224 HO6 0.8777
225 00G 0.8777
226 IQP 0.8776
227 0LO 0.8776
228 H70 0.8775
229 JCQ 0.8775
230 6MW 0.8775
231 2L2 0.8774
232 M77 0.8773
233 GMP 0.8772
234 BZM 0.8770
235 5SJ 0.8770
236 WCU 0.8769
237 GNW 0.8769
238 2GD 0.8768
239 ET0 0.8767
240 6GP 0.8766
241 F91 0.8765
242 GXG 0.8761
243 AV4 0.8760
244 BSA 0.8760
245 5FD 0.8760
246 PBQ 0.8759
247 WV7 0.8759
248 IOP 0.8757
249 PJK 0.8757
250 WG8 0.8754
251 IMH 0.8754
252 C4F 0.8753
253 JM6 0.8752
254 531 0.8750
255 ML1 0.8750
256 6J5 0.8749
257 QME 0.8749
258 NE2 0.8748
259 5S9 0.8748
260 7L4 0.8748
261 6C4 0.8747
262 X48 0.8743
263 NOS 0.8742
264 3XH 0.8742
265 P93 0.8742
266 QS4 0.8740
267 AVX 0.8740
268 FNT 0.8736
269 A4V 0.8735
270 PRH 0.8733
271 XIL 0.8732
272 XDL XYP 0.8732
273 39Z 0.8730
274 FMC 0.8730
275 MQR 0.8726
276 A6Z 0.8725
277 6C5 0.8724
278 6Q3 0.8723
279 3AD 0.8723
280 AMR 0.8722
281 IEE 0.8722
282 CUH 0.8720
283 4K2 0.8720
284 OJD 0.8719
285 4AB 0.8719
286 C09 0.8717
287 NWD 0.8716
288 C0V 0.8716
289 4Z9 0.8715
290 AX5 0.8715
291 3D1 0.8713
292 KW7 0.8711
293 PE2 0.8711
294 GXD 0.8711
295 R4E 0.8710
296 TI7 0.8709
297 FUL PK6 0.8705
298 78P 0.8703
299 2L1 0.8701
300 NFL 0.8701
301 XDK 0.8699
302 5E4 0.8699
303 8YH 0.8698
304 MIL 0.8694
305 Q2S 0.8694
306 FER 0.8694
307 H7S 0.8693
308 G14 0.8692
309 96Z 0.8692
310 XYS XYP 0.8686
311 0J4 0.8683
312 8GP 0.8676
313 YOF 0.8674
314 PUE 0.8673
315 536 0.8672
316 5WN 0.8669
317 6HP 0.8667
318 FF2 0.8665
319 MUX 0.8664
320 3CX 0.8662
321 TCW 0.8662
322 NE1 0.8662
323 11X 0.8660
324 CG 0.8660
325 TIZ 0.8659
326 D87 0.8656
327 3IP 0.8653
328 6WU 0.8650
329 JF8 0.8650
330 7KE 0.8649
331 S7P 0.8649
332 EAT 0.8647
333 BTQ 0.8646
334 DXK 0.8643
335 X6P 0.8641
336 DT7 0.8641
337 BQ2 0.8640
338 0OO 0.8638
339 DDU 0.8638
340 RFZ 0.8637
341 TMG 0.8634
342 5P3 0.8633
343 BTI 0.8633
344 IDZ 0.8633
345 JSX 0.8629
346 VBC 0.8628
347 CUQ 0.8627
348 RVE 0.8622
349 DAH 0.8619
350 9BF 0.8618
351 WOE 0.8616
352 U12 0.8614
353 17C 0.8613
354 PCQ 0.8613
355 KPV 0.8611
356 D5F 0.8610
357 IXM 0.8610
358 6ZW 0.8605
359 DTB 0.8604
360 0H5 0.8603
361 GNG 0.8603
362 9FG 0.8601
363 NZ4 0.8600
364 FSU 0.8600
365 FWD 0.8600
366 IMI 0.8600
367 A7K 0.8599
368 IKY 0.8592
369 0HY 0.8591
370 TIA 0.8590
371 RBV 0.8589
372 SNI 0.8588
373 CWD 0.8586
374 CTN 0.8583
375 MTA 0.8580
376 4FF 0.8578
377 AHR AHR 0.8576
378 67B 0.8576
379 7VF 0.8576
380 092 0.8575
381 B41 0.8575
382 6PB 0.8574
383 XG1 0.8574
384 IYR 0.8571
385 6J9 0.8563
386 LJ3 0.8563
387 ELH 0.8563
388 IQU 0.8562
389 D9Q 0.8558
390 D80 0.8555
391 BWD 0.8549
392 HL6 0.8549
393 SNR 0.8546
394 ERZ 0.8526
395 KP2 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6BU3; Ligand: 3GK; 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: 6bu3.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6BU3; Ligand: 3GK; 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: 6bu3.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6BU3; Ligand: 3GK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6bu3.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6BU3; Ligand: 3GK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6bu3.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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