Receptor
PDB id Resolution Class Description Source Keywords
1S1J 2.18 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF ZIPA IN COMPLEX WITH INDOLOQUINOLIZIN INHIBITOR 1 ESCHERICHIA COLI CELL CYCLE
Ref.: DESIGN AND SYNTHESIS OF INDOLO[2,3-A]QUINOLIZIN-7-ONE INHIBITORS OF THE ZIPA-FTSZ INTERACTION BIOORG.MED.CHEM.LETT. V. 14 1427 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IQZ A:301;
 Valid;
 none;
 submit data
240.3 C15 H16 N2 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Y2F 2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF ZIPA WITH AN INHIBITOR ESCHERICHIA COLI CELL CYCLE
Ref.: A SHAPE-BASED 3-D SCAFFOLD HOPPING METHOD AND ITS APPLICATION TO A BACTERIAL PROTEIN-PROTEIN INTERACTION J.MED.CHEM. V. 48 1489 2005
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 1Y2G Kd = 83.1 uM CL3 C20 H17 N5 O CC(=O)N(C)....
2 1Y2F Kd = 12 uM WAI C22 H26 Cl N7 Cc1ccc(cc1....
3 1S1S - WAC C21 H29 N3 O3 S CC(C)S(=O)....
4 1S1J - IQZ C15 H16 N2 O c1ccc2c(c1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 1Y2G Kd = 83.1 uM CL3 C20 H17 N5 O CC(=O)N(C)....
2 1Y2F Kd = 12 uM WAI C22 H26 Cl N7 Cc1ccc(cc1....
3 1S1S - WAC C21 H29 N3 O3 S CC(C)S(=O)....
4 1S1J - IQZ C15 H16 N2 O c1ccc2c(c1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 1Y2G Kd = 83.1 uM CL3 C20 H17 N5 O CC(=O)N(C)....
2 1Y2F Kd = 12 uM WAI C22 H26 Cl N7 Cc1ccc(cc1....
3 1S1S - WAC C21 H29 N3 O3 S CC(C)S(=O)....
4 1S1J - IQZ C15 H16 N2 O c1ccc2c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IQZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IQZ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: IQZ; Similar ligands found: 421
No: Ligand Similarity coefficient
1 CUE 0.9591
2 P4L 0.9412
3 NRA 0.9399
4 2GQ 0.9374
5 DRG 0.9323
6 F40 0.9312
7 39Z 0.9312
8 VUP 0.9303
9 THA 0.9300
10 DX7 0.9290
11 9CE 0.9289
12 3J8 0.9281
13 LIG 0.9275
14 DX2 0.9268
15 9TF 0.9255
16 5NN 0.9252
17 1V4 0.9246
18 ANF 0.9245
19 D87 0.9244
20 1DR 0.9243
21 5V7 0.9239
22 LI7 0.9237
23 II4 0.9234
24 DNF SER 0.9218
25 SER DNF 0.9218
26 TCR 0.9217
27 1V1 0.9215
28 OTA 0.9214
29 Z21 0.9214
30 AA 0.9210
31 A73 0.9210
32 OPA 0.9204
33 DXK 0.9202
34 LFN 0.9202
35 JTA 0.9201
36 20D 0.9192
37 1YL 0.9190
38 AXX 0.9188
39 YE7 0.9187
40 GNV 0.9184
41 1EL 0.9182
42 E1K 0.9174
43 5E5 0.9169
44 KW8 0.9162
45 DFL 0.9159
46 BA5 0.9157
47 COL 0.9155
48 1V3 0.9146
49 PIQ 0.9145
50 3GX 0.9143
51 L07 0.9142
52 2JK 0.9137
53 0UL 0.9127
54 GNJ 0.9127
55 25F 0.9123
56 4AU 0.9122
57 OAI 0.9122
58 PRL 0.9109
59 6FB 0.9108
60 18E 0.9107
61 CKA 0.9102
62 FQX 0.9100
63 2QU 0.9100
64 761 0.9099
65 4E3 0.9099
66 5TZ 0.9098
67 X2M 0.9092
68 4E2 0.9088
69 EQU 0.9081
70 VM1 0.9081
71 LL1 0.9078
72 8SK 0.9069
73 3F4 0.9067
74 NOM 0.9065
75 YZ9 0.9061
76 DDC 0.9057
77 19E 0.9055
78 EV2 0.9055
79 RGK 0.9054
80 SZ5 0.9049
81 CX6 0.9047
82 CDJ 0.9046
83 HRM 0.9039
84 LFQ 0.9036
85 BGU 0.9035
86 NKI 0.9035
87 EST 0.9034
88 BIK 0.9027
89 M3W 0.9027
90 6DQ 0.9025
91 TXQ 0.9020
92 272 0.9014
93 DNA 0.9013
94 BRY 0.9003
95 2J1 0.9002
96 CZ0 0.9002
97 5B2 0.9002
98 0FR 0.8999
99 DK1 0.8996
100 EMO 0.8995
101 YE6 0.8995
102 IDZ 0.8993
103 ZSP 0.8990
104 1AJ 0.8988
105 8MO 0.8985
106 C4E 0.8984
107 TXW 0.8982
108 5F8 0.8976
109 VT3 0.8973
110 XM5 0.8972
111 RHN 0.8970
112 7FF 0.8969
113 22T 0.8967
114 2JX 0.8963
115 S60 0.8962
116 9KZ 0.8961
117 LUM 0.8960
118 CX4 0.8958
119 2LW 0.8955
120 0LO 0.8952
121 AMR 0.8952
122 EES 0.8949
123 BZJ 0.8949
124 LEL 0.8947
125 6MW 0.8946
126 JWS 0.8945
127 AP6 0.8940
128 JCZ 0.8937
129 B56 0.8935
130 W8L 0.8933
131 0DF 0.8932
132 B61 0.8932
133 8G6 0.8930
134 M78 0.8927
135 MNX 0.8925
136 49P 0.8924
137 WLH 0.8923
138 E3U 0.8923
139 0SX 0.8920
140 GNR 0.8918
141 HH6 0.8917
142 3WL 0.8915
143 J3Z 0.8915
144 HBI 0.8911
145 HHS 0.8911
146 78Y 0.8909
147 344 0.8909
148 MUR 0.8907
149 C09 0.8905
150 AFT 0.8904
151 WUB 0.8904
152 5VJ 0.8904
153 CC6 0.8903
154 AZN 0.8902
155 3D8 0.8900
156 DNQ 0.8898
157 PEY 0.8898
158 GNY 0.8898
159 QUE 0.8896
160 SU9 0.8893
161 L1T 0.8892
162 6VW 0.8892
163 ANC 0.8891
164 363 0.8891
165 AGI 0.8891
166 NYJ 0.8889
167 FSE 0.8887
168 H5B 0.8886
169 0SY 0.8886
170 E9L 0.8885
171 LP8 0.8883
172 KMP 0.8881
173 68A 0.8881
174 P9I 0.8880
175 JRO 0.8880
176 LDR 0.8878
177 6QF 0.8877
178 IXM 0.8872
179 H2W 0.8872
180 BQ2 0.8872
181 BIO 0.8868
182 PUE 0.8868
183 537 0.8868
184 LR2 0.8867
185 2J2 0.8867
186 1X8 0.8867
187 MD6 0.8864
188 AQN 0.8861
189 9AP 0.8861
190 4HG 0.8859
191 6JO 0.8859
192 28A 0.8858
193 KYA 0.8856
194 ZRK 0.8855
195 CNI 0.8852
196 XI7 0.8852
197 ECS 0.8842
198 8DA 0.8841
199 30G 0.8840
200 2AN 0.8838
201 ITE 0.8838
202 52F 0.8837
203 2D2 0.8837
204 M3F 0.8836
205 Q8G 0.8835
206 HNA 0.8833
207 5AD 0.8831
208 2K8 0.8831
209 1ZC 0.8830
210 FDR 0.8825
211 L2K 0.8825
212 6TJ 0.8824
213 DPT 0.8823
214 DY9 0.8819
215 1FE 0.8818
216 Q0K 0.8816
217 S98 0.8815
218 KU1 0.8815
219 NDD 0.8812
220 2WU 0.8810
221 5GV 0.8808
222 5TY 0.8805
223 4I8 0.8805
224 7M2 0.8804
225 WV7 0.8803
226 1HN 0.8802
227 EAE 0.8802
228 5OR 0.8801
229 XCG 0.8800
230 TRP 0.8798
231 ESL 0.8796
232 54X 0.8795
233 K44 0.8794
234 H4B 0.8794
235 BZQ 0.8793
236 ZRL 0.8789
237 9OF 0.8789
238 J38 0.8787
239 CSN 0.8785
240 HRD 0.8780
241 NIF 0.8779
242 17M 0.8777
243 GJP 0.8776
244 OQC 0.8773
245 A9B 0.8772
246 3VQ 0.8772
247 4KL 0.8771
248 RSV 0.8769
249 U7E 0.8767
250 A5H 0.8766
251 833 0.8763
252 B21 0.8762
253 5WT 0.8762
254 2PV 0.8762
255 JF8 0.8760
256 9UL 0.8759
257 ZZA 0.8759
258 A63 0.8759
259 CHQ 0.8755
260 QR2 0.8752
261 DX8 0.8752
262 4CN 0.8750
263 QIV 0.8749
264 FUJ 0.8748
265 5XL 0.8748
266 JP2 0.8747
267 X0T 0.8747
268 EWG 0.8745
269 JY4 0.8745
270 MFR 0.8743
271 3C3 0.8743
272 MRI 0.8743
273 LF5 0.8740
274 TDH 0.8738
275 3AK 0.8738
276 O9Z 0.8737
277 LU2 0.8737
278 9JT 0.8737
279 774 0.8736
280 582 0.8736
281 BJ4 0.8736
282 ZHA 0.8731
283 27M 0.8731
284 V1T 0.8730
285 NDG 0.8730
286 ESZ 0.8729
287 QMS 0.8728
288 1UZ 0.8727
289 08C 0.8727
290 LWS 0.8725
291 ZO9 0.8724
292 ESM 0.8724
293 A6W 0.8723
294 91F 0.8723
295 PLP 0.8723
296 3SU 0.8722
297 JMG 0.8721
298 4RU 0.8721
299 AN3 0.8718
300 UXH 0.8717
301 34L 0.8717
302 O9T 0.8715
303 5SJ 0.8713
304 X48 0.8713
305 RKV 0.8710
306 1TJ 0.8706
307 K25 0.8705
308 G14 0.8704
309 HWB 0.8703
310 PJW 0.8701
311 UN9 0.8701
312 Q5M 0.8700
313 HBO 0.8699
314 RVE 0.8699
315 6KT 0.8695
316 HNT 0.8695
317 NAG 0.8691
318 WS6 0.8690
319 CLI 0.8689
320 6BK 0.8686
321 XYP XYP 0.8685
322 ADL 0.8684
323 O9Q 0.8683
324 ESR 0.8682
325 4ZF 0.8682
326 79X 0.8681
327 PMP 0.8679
328 ALH 0.8677
329 KMY 0.8674
330 96U 0.8674
331 TIY 0.8674
332 BPU 0.8673
333 1FL 0.8672
334 HC8 0.8672
335 PH2 0.8672
336 K8W 0.8669
337 GO2 0.8667
338 WS7 0.8666
339 6ZW 0.8665
340 X0U 0.8664
341 H70 0.8663
342 3CA 0.8662
343 S0D 0.8660
344 5ER 0.8660
345 DHT 0.8659
346 SGW 0.8659
347 Y3L 0.8658
348 AJG 0.8656
349 IOP 0.8655
350 3UG 0.8654
351 7M5 0.8652
352 NPS 0.8651
353 1QV 0.8650
354 6JM 0.8648
355 F5C 0.8646
356 N0Z 0.8645
357 KP2 0.8643
358 MYC 0.8635
359 0K7 0.8633
360 PK3 0.8632
361 2PK 0.8631
362 I6G 0.8629
363 BHF 0.8629
364 5SB 0.8629
365 K7H 0.8627
366 5GT 0.8626
367 TES 0.8626
368 7MX 0.8625
369 2V4 0.8622
370 6QT 0.8622
371 EVO 0.8622
372 NWD 0.8622
373 2MQ 0.8621
374 ONR 0.8621
375 K68 0.8620
376 ASD 0.8620
377 8NX 0.8619
378 M5H 0.8616
379 AOM 0.8615
380 AD3 0.8612
381 ADN 0.8610
382 DQH 0.8604
383 HHR 0.8603
384 MR6 0.8602
385 FNT 0.8602
386 B2E 0.8601
387 69W 0.8601
388 AOX 0.8600
389 MXD 0.8600
390 KLV 0.8600
391 GNG 0.8600
392 JAH 0.8593
393 T28 0.8592
394 SJK 0.8591
395 2UD 0.8591
396 RDT 0.8590
397 92O 0.8586
398 4B0 0.8584
399 3VS 0.8584
400 P0P 0.8581
401 657 0.8581
402 22L 0.8580
403 5SD 0.8578
404 FYR 0.8575
405 GZV 0.8569
406 LR8 0.8568
407 0MB 0.8566
408 5WW 0.8564
409 GEN 0.8563
410 27F 0.8555
411 B0K 0.8547
412 3Y7 0.8546
413 5WN 0.8542
414 0FK 0.8541
415 549 0.8539
416 K48 0.8537
417 AOI 0.8533
418 D9Z 0.8533
419 JG8 0.8530
420 NPL 0.8523
421 397 0.8507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Y2F; Ligand: WAI; 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: 1y2f.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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