Receptor
PDB id Resolution Class Description Source Keywords
2HB9 1.75 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF THE ZINC-BETA-LACTAMASE L1 FROM STENOTR MALTOPHILIA (INHIBITOR 3) STENOTROPHOMONAS MALTOPHILIA HYDROLASE METALLO ZN LACTAMASE
Ref.: STRUCTURAL INSIGHTS INTO THE DESIGN OF INHIBITORS F METALLO-BETA-LACTAMASE FROM STENOTROPHOMONAS MALTOP J.MOL.BIOL. V. 375 257 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
L13 A:500;
A:501;
Valid;
Valid;
none;
none;
ic50 = 15 uM
206.267 C9 H10 N4 S Cc1cc...
SO4 A:1;
A:2;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:401;
A:402;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QDT 2 Å EC: 3.5.2.6 STRUCTURAL BASIS FOR THE BROAD-SPECTRUM INHIBITION OF METALL LACTAMASES: L1- IS38 COMPLEX STENOTROPHOMONAS MALTOPHILIA HYDROLASE ZN METALLO LACTAMASE INHIBITOR L1
Ref.: STRUCTURAL BASIS FOR THE BROAD-SPECTRUM INHIBITION METALLO-BETA-LACTAMASES BY THIOLS. ORG.BIOMOL.CHEM. V. 6 2282 2008
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 48 families.
1 2HB9 ic50 = 15 uM L13 C9 H10 N4 S Cc1ccccc1C....
2 5DPX - L3B C9 H7 N3 S Cc1ccccc1C....
3 2GFJ ic50 = 150 uM VI C17 H12 N2 O4 c1ccc(cc1)....
4 2GFK ic50 = 30 uM VII C18 H12 O5 c1ccc(cc1)....
5 5EVB Ki = 10 uM 3R9 C7 H11 N O2 S3 C1[C@@H](N....
6 2AIO - MX1 C18 H18 N2 O10 CO[C@]([C@....
7 2QDT Ki = 6.5 uM I38 C6 H11 N O3 S C[C@H](C(=....
8 2FU8 Ki = 20 uM MCO C9 H15 N O3 S C[C@H](CS)....
9 5EVK Ki = 12 uM 3C7 C7 H11 N O2 S3 C1[C@H](N2....
10 5EVD Ki = 10 uM VC2 C9 H15 N O2 S3 CC1([C@@H]....
11 2FU9 - MP2 C13 H16 N2 O5 S c1ccc(cc1)....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 2HB9 ic50 = 15 uM L13 C9 H10 N4 S Cc1ccccc1C....
2 5DPX - L3B C9 H7 N3 S Cc1ccccc1C....
3 2GFJ ic50 = 150 uM VI C17 H12 N2 O4 c1ccc(cc1)....
4 2GFK ic50 = 30 uM VII C18 H12 O5 c1ccc(cc1)....
5 5EVB Ki = 10 uM 3R9 C7 H11 N O2 S3 C1[C@@H](N....
6 2AIO - MX1 C18 H18 N2 O10 CO[C@]([C@....
7 2QDT Ki = 6.5 uM I38 C6 H11 N O3 S C[C@H](C(=....
8 2FU8 Ki = 20 uM MCO C9 H15 N O3 S C[C@H](CS)....
9 5EVK Ki = 12 uM 3C7 C7 H11 N O2 S3 C1[C@H](N2....
10 5EVD Ki = 10 uM VC2 C9 H15 N O2 S3 CC1([C@@H]....
11 2FU9 - MP2 C13 H16 N2 O5 S c1ccc(cc1)....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 2HB9 ic50 = 15 uM L13 C9 H10 N4 S Cc1ccccc1C....
2 5DPX - L3B C9 H7 N3 S Cc1ccccc1C....
3 2GFJ ic50 = 150 uM VI C17 H12 N2 O4 c1ccc(cc1)....
4 2GFK ic50 = 30 uM VII C18 H12 O5 c1ccc(cc1)....
5 5EVB Ki = 10 uM 3R9 C7 H11 N O2 S3 C1[C@@H](N....
6 2AIO - MX1 C18 H18 N2 O10 CO[C@]([C@....
7 2QDT Ki = 6.5 uM I38 C6 H11 N O3 S C[C@H](C(=....
8 2FU8 Ki = 20 uM MCO C9 H15 N O3 S C[C@H](CS)....
9 5EVK Ki = 12 uM 3C7 C7 H11 N O2 S3 C1[C@H](N2....
10 5EVD Ki = 10 uM VC2 C9 H15 N O2 S3 CC1([C@@H]....
11 2FU9 - MP2 C13 H16 N2 O5 S c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: L13; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 L13 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: L13; Similar ligands found: 440
No: Ligand Similarity coefficient
1 5VL 0.9661
2 HNL 0.9642
3 JRB 0.9600
4 1WC 0.9588
5 1A7 0.9570
6 BNL 0.9555
7 JF6 0.9553
8 BP3 0.9531
9 NCT 0.9519
10 GVG 0.9511
11 50C 0.9495
12 N2Z 0.9495
13 BP6 0.9493
14 DC5 0.9490
15 KTJ 0.9487
16 HNK 0.9479
17 PJW 0.9476
18 1Z6 0.9471
19 CH9 0.9466
20 HNH 0.9462
21 TT4 0.9461
22 46P 0.9460
23 52C 0.9458
24 1XA 0.9451
25 BPY 0.9442
26 A9P 0.9428
27 MPK 0.9426
28 CK2 0.9417
29 RUY 0.9414
30 XDK 0.9408
31 N8Z 0.9407
32 9FG 0.9402
33 AOT 0.9397
34 49O 0.9364
35 FMQ 0.9344
36 0F9 0.9335
37 ONR 0.9334
38 23J 0.9328
39 0NX 0.9327
40 SV4 0.9324
41 K80 0.9322
42 F69 0.9320
43 B2Y 0.9319
44 6HX 0.9311
45 92K 0.9307
46 SQ4 0.9298
47 HX4 0.9283
48 7VP 0.9281
49 X48 0.9277
50 CK1 0.9273
51 61M 0.9269
52 FTV 0.9266
53 Z5P 0.9260
54 4PN 0.9253
55 MSR 0.9245
56 HQJ 0.9242
57 R2P 0.9238
58 9FH 0.9228
59 A9O 0.9226
60 J9Q 0.9222
61 N3W 0.9211
62 BCK 0.9210
63 FCD 0.9202
64 4LW 0.9201
65 173 0.9199
66 PHE 0.9197
67 SQ7 0.9197
68 2F6 0.9182
69 HHH 0.9180
70 2JM 0.9179
71 A4N 0.9172
72 GZQ 0.9169
73 CPZ 0.9160
74 HFA 0.9158
75 A7K 0.9155
76 8D6 0.9154
77 HL4 0.9153
78 S2P 0.9153
79 97T 0.9150
80 H70 0.9145
81 8OZ 0.9144
82 92G 0.9143
83 AMQ 0.9142
84 U2Z 0.9141
85 3TC 0.9139
86 SHI 0.9137
87 SNU 0.9137
88 WOE 0.9136
89 6J9 0.9129
90 36Y 0.9122
91 BY5 0.9119
92 PBQ 0.9116
93 HJH 0.9113
94 NFA 0.9109
95 6HO 0.9099
96 OBP 0.9090
97 PCS 0.9089
98 61O 0.9088
99 PIM 0.9085
100 SLY 0.9082
101 FZM 0.9082
102 QUS 0.9080
103 F4K 0.9079
104 4LV 0.9078
105 GF4 0.9077
106 R20 0.9077
107 6TZ 0.9070
108 7Q1 0.9068
109 BP7 0.9068
110 SQP 0.9066
111 ZEB 0.9056
112 KW7 0.9054
113 C0H 0.9053
114 SMN 0.9051
115 9RW 0.9049
116 J9N 0.9049
117 9UL 0.9046
118 KDG 0.9045
119 C1M 0.9043
120 W29 0.9041
121 0QW 0.9040
122 BPS 0.9038
123 CS2 0.9035
124 L5V 0.9033
125 ODK 0.9027
126 THU 0.9027
127 7QS 0.9023
128 M5E 0.9021
129 977 0.9016
130 T2D 0.9016
131 A4Q 0.9013
132 A9K 0.9013
133 R9S 0.9009
134 PPY 0.9008
135 DPN 0.9007
136 TR4 0.9004
137 7MX 0.9002
138 C53 0.9002
139 S3C 0.9001
140 M6H 0.9000
141 1KN 0.8998
142 L99 0.8996
143 B2T 0.8996
144 9X5 0.8996
145 TYR 0.8993
146 ZME 0.8993
147 SYM 0.8993
148 BZE 0.8990
149 2B4 0.8988
150 PH3 0.8985
151 B4O 0.8984
152 1VK 0.8982
153 F4E 0.8974
154 CLU 0.8971
155 G14 0.8969
156 KYN 0.8967
157 HF2 0.8961
158 54E 0.8961
159 F16 0.8959
160 89J 0.8958
161 HIC 0.8957
162 SAF 0.8955
163 4Z3 0.8955
164 MOK 0.8953
165 DTY 0.8953
166 1F1 0.8951
167 A4T 0.8950
168 PFF 0.8950
169 S0G 0.8949
170 HIS 0.8947
171 3VW 0.8946
172 LNR 0.8946
173 4BF 0.8944
174 WVV 0.8942
175 CH8 0.8941
176 7ZL 0.8940
177 M3H 0.8939
178 AUT 0.8939
179 56D 0.8937
180 6XI 0.8935
181 FUD 0.8932
182 IWT 0.8932
183 ODO 0.8930
184 16Z 0.8929
185 X6P 0.8926
186 CC5 0.8925
187 1CY 0.8924
188 CTN 0.8922
189 GCO 0.8920
190 TZF 0.8920
191 PHI 0.8918
192 TB8 0.8915
193 TIH 0.8915
194 FPL 0.8914
195 MTL 0.8913
196 EQW 0.8912
197 BRH 0.8905
198 URI 0.8902
199 MPV 0.8901
200 MMS 0.8900
201 S2T 0.8896
202 791 0.8895
203 OTR 0.8895
204 ZZA 0.8893
205 5AE 0.8891
206 TCC 0.8888
207 ERZ 0.8888
208 60Q 0.8887
209 26C 0.8886
210 SQV 0.8885
211 1A5 0.8881
212 LT8 0.8880
213 SOR 0.8880
214 78U 0.8879
215 MJ5 0.8878
216 AMR 0.8878
217 RMN 0.8878
218 ENO 0.8878
219 A6H 0.8878
220 54X 0.8874
221 DAH 0.8872
222 SHA 0.8866
223 TRP 0.8864
224 2AL 0.8861
225 TYE 0.8856
226 SBK 0.8855
227 CP7 0.8854
228 FWD 0.8852
229 DHI 0.8851
230 HHI 0.8851
231 OQC 0.8850
232 APG 0.8847
233 DNB 0.8847
234 GRO 0.8846
235 1L5 0.8843
236 M5H 0.8842
237 PYU 0.8842
238 TVP 0.8841
239 J27 0.8840
240 5NI 0.8839
241 1Z8 0.8837
242 TYC 0.8836
243 ALE 0.8833
244 EGR 0.8830
245 6W6 0.8830
246 NVU 0.8829
247 6FZ 0.8828
248 GBN 0.8828
249 I5A 0.8823
250 B40 0.8822
251 FHC 0.8822
252 TYL 0.8821
253 CP6 0.8821
254 A4B 0.8817
255 FA1 0.8817
256 TOH 0.8816
257 HDH 0.8816
258 1FF 0.8815
259 DDU 0.8815
260 HXY 0.8815
261 ASC 0.8813
262 4VY 0.8812
263 DQA 0.8808
264 069 0.8807
265 F5F 0.8806
266 92P 0.8805
267 AVI 0.8804
268 HWD 0.8803
269 C82 0.8802
270 ISZ 0.8802
271 C2M 0.8801
272 6ZX 0.8801
273 DCZ 0.8796
274 2FY 0.8792
275 FA3 0.8790
276 38B 0.8790
277 BQ2 0.8789
278 80G 0.8783
279 QIC 0.8783
280 SWX 0.8781
281 2UB 0.8780
282 DE3 0.8780
283 B23 0.8777
284 MEX 0.8777
285 9W5 0.8774
286 P7Y 0.8770
287 CWD 0.8770
288 0OL 0.8767
289 IWD 0.8764
290 PZ8 0.8762
291 2TU 0.8762
292 EAJ 0.8760
293 L22 0.8760
294 KF5 0.8756
295 TSR 0.8753
296 SOJ 0.8752
297 YZM 0.8749
298 I1E 0.8747
299 8NX 0.8747
300 363 0.8745
301 MQB 0.8745
302 9RH 0.8745
303 F52 0.8742
304 IAC 0.8740
305 3C4 0.8739
306 4HP 0.8736
307 AWE 0.8734
308 49N 0.8730
309 DHZ 0.8729
310 R9G 0.8729
311 TZM 0.8726
312 4ME 0.8723
313 3A9 0.8722
314 HX8 0.8720
315 2CL 0.8720
316 DTR 0.8719
317 1BN 0.8717
318 OX2 0.8715
319 3QO 0.8715
320 H7S 0.8713
321 PRZ 0.8710
322 LVD 0.8710
323 Q06 0.8709
324 57O 0.8708
325 GFE 0.8706
326 BHO 0.8703
327 ICB 0.8703
328 0HN 0.8700
329 6SD 0.8699
330 AEG 0.8699
331 BWD 0.8699
332 2GD 0.8698
333 FA6 0.8695
334 SOV 0.8695
335 22L 0.8694
336 2ZM 0.8693
337 F06 0.8692
338 42R 0.8692
339 N9J 0.8690
340 DHB 0.8689
341 28A 0.8688
342 4FP 0.8687
343 FBM 0.8686
344 M4E 0.8686
345 3GV 0.8684
346 5AD 0.8683
347 4V2 0.8682
348 M4T 0.8682
349 KW8 0.8679
350 PO6 0.8679
351 A8Q 0.8676
352 IOS 0.8674
353 GL7 0.8672
354 LOT 0.8671
355 MP5 0.8669
356 FEH 0.8665
357 A3M 0.8665
358 KTW 0.8664
359 KMY 0.8663
360 JPQ 0.8662
361 PZI 0.8661
362 AU8 0.8661
363 CFA 0.8660
364 428 0.8658
365 DUR 0.8655
366 7MU 0.8653
367 AUV 0.8652
368 GT4 0.8651
369 KYA 0.8651
370 36E 0.8650
371 2O6 0.8650
372 9ZE 0.8650
373 FF3 0.8650
374 28N 0.8648
375 0JD 0.8646
376 SWA 0.8646
377 JVN 0.8644
378 12T 0.8643
379 SNV 0.8641
380 GL2 0.8640
381 MIL 0.8640
382 8CB 0.8640
383 AKG 0.8639
384 QY9 0.8638
385 2BX 0.8638
386 FYR 0.8636
387 NIZ 0.8636
388 F9P 0.8635
389 LJ3 0.8634
390 GLU 0.8634
391 MZR 0.8633
392 GJZ 0.8632
393 R9J 0.8631
394 15N 0.8629
395 ESP 0.8628
396 RQD 0.8626
397 GLN 0.8624
398 3B4 0.8622
399 9FL 0.8622
400 X0V 0.8622
401 E0O 0.8620
402 Q03 0.8620
403 CXH 0.8617
404 DHC 0.8613
405 091 0.8612
406 8GK 0.8612
407 ADN 0.8611
408 41K 0.8606
409 I3E 0.8604
410 DHK 0.8603
411 7O4 0.8600
412 BZQ 0.8597
413 NAG 0.8594
414 6NT 0.8592
415 THM 0.8592
416 HBO 0.8590
417 N1E 0.8589
418 AM1 0.8587
419 SDF 0.8586
420 Z70 0.8585
421 OGA 0.8584
422 E7S 0.8584
423 GL5 0.8584
424 EXD 0.8582
425 N2Y 0.8580
426 CIT 0.8576
427 GLO 0.8567
428 6KT 0.8566
429 HHT 0.8560
430 GJP 0.8544
431 9PL 0.8542
432 TAG 0.8537
433 5O6 0.8537
434 X0U 0.8536
435 PH2 0.8534
436 3MF 0.8532
437 BQ5 0.8524
438 DGN 0.8521
439 MAJ 0.8513
440 Y4L 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QDT; Ligand: I38; 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: 2qdt.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2QDT; Ligand: I38; 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: 2qdt.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2QDT; Ligand: I38; 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: 2qdt.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2QDT; Ligand: I38; 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: 2qdt.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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