Receptor
PDB id Resolution Class Description Source Keywords
2XN3 2.09 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THYROXINE-BINDING GLOBULIN COMPLEXED WITH MEFENAMIC ACID HOMO SAPIENS TRANSPORT CLEAVED PROTEIN
Ref.: ALLOSTERIC MODULATION OF HORMONE RELEASE FROM THYROXINE AND CORTICOSTEROID BINDING-GLOBULINS. J.BIOL.CHEM. V. 286 16163 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ID8 A:1356;
Valid;
none;
Kd = 89 nM
241.285 C15 H15 N O2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XN3 2.09 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THYROXINE-BINDING GLOBULIN COMPLEXED WITH MEFENAMIC ACID HOMO SAPIENS TRANSPORT CLEAVED PROTEIN
Ref.: ALLOSTERIC MODULATION OF HORMONE RELEASE FROM THYROXINE AND CORTICOSTEROID BINDING-GLOBULINS. J.BIOL.CHEM. V. 286 16163 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 2XN3 Kd = 89 nM ID8 C15 H15 N O2 Cc1cccc(c1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 2XN6 - F6Y T44 n/a n/a
2 2XN7 - T44 F6Z n/a n/a
3 2XN5 Kd = 123 nM FUN C12 H11 Cl N2 O5 S c1cc(oc1)C....
4 2XN3 Kd = 89 nM ID8 C15 H15 N O2 Cc1cccc(c1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 2XN6 - F6Y T44 n/a n/a
2 2XN7 - T44 F6Z n/a n/a
3 2XN5 Kd = 123 nM FUN C12 H11 Cl N2 O5 S c1cc(oc1)C....
4 2XN3 Kd = 89 nM ID8 C15 H15 N O2 Cc1cccc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ID8; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 ID8 1 1
2 17C 0.627907 0.8
3 TLF 0.622642 0.833333
4 644 0.56 0.75
5 683 0.517857 0.833333
6 OFL 0.482143 0.727273
7 EHO 0.471698 0.923077
8 JMS 0.459016 0.806452
9 EHR 0.45 0.888889
10 CJZ 0.440678 0.685714
11 EHU 0.426471 0.735294
12 ZZ8 0.423077 0.741935
13 5E4 0.416667 0.8
14 EH6 0.415385 0.75
15 P2C 0.40625 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: ID8; Similar ligands found: 391
No: Ligand Similarity coefficient
1 6J3 0.9838
2 BNY 0.9492
3 6EN 0.9412
4 3B4 0.9386
5 AKD 0.9345
6 AJD 0.9341
7 AYS 0.9327
8 U19 0.9302
9 2GD 0.9252
10 5JT 0.9251
11 4GU 0.9234
12 145 0.9218
13 W29 0.9187
14 XZ8 0.9174
15 M01 0.9172
16 6PB 0.9168
17 2LX 0.9162
18 GN6 0.9157
19 DIF 0.9138
20 3D8 0.9134
21 5P3 0.9129
22 J47 0.9126
23 3AK 0.9125
24 TH4 0.9112
25 DBQ 0.9108
26 C0H 0.9102
27 QZ8 0.9075
28 25O 0.9074
29 FHI 0.9073
30 H70 0.9072
31 FNA 0.9072
32 6J9 0.9070
33 P9I 0.9068
34 WL3 0.9066
35 3Y7 0.9062
36 3WJ 0.9060
37 ZYV 0.9054
38 PBQ 0.9054
39 M02 0.9045
40 SOV 0.9044
41 8UY 0.9040
42 LUR 0.9038
43 3CA 0.9034
44 3WN 0.9032
45 3WO 0.9032
46 BQ5 0.9029
47 ELH 0.9028
48 A4G 0.9027
49 8P3 0.9022
50 AUV 0.9020
51 EVO 0.9020
52 FLF 0.9019
53 TCL 0.9018
54 BBY 0.9014
55 7VF 0.9013
56 43S 0.9010
57 XIF XYP 0.9007
58 XYP XDN 0.9007
59 64I 0.9006
60 TCC 0.9005
61 AVX 0.9004
62 WVV 0.9001
63 FPL 0.8998
64 SQP 0.8997
65 RVB 0.8991
66 W8G 0.8990
67 DXK 0.8977
68 Q4G 0.8974
69 TI7 0.8973
70 A4V 0.8973
71 IQQ 0.8973
72 56N 0.8972
73 CMU 0.8972
74 SLY 0.8970
75 ZYW 0.8969
76 NU3 0.8969
77 KWB 0.8969
78 XYP XIF 0.8967
79 FMB 0.8964
80 XYP AHR 0.8963
81 53X 0.8961
82 BZE 0.8961
83 12R 0.8960
84 BIE 0.8959
85 L5D 0.8953
86 43U 0.8950
87 7ZL 0.8950
88 WOE 0.8949
89 UA2 0.8944
90 1SF 0.8943
91 DNB 0.8942
92 ADN 0.8938
93 EAJ 0.8935
94 XIL 0.8934
95 XDL XYP 0.8934
96 A7K 0.8932
97 XYP XYP 0.8932
98 TBN 0.8931
99 NE2 0.8931
100 6GR 0.8927
101 DK4 0.8925
102 WUB 0.8924
103 Z16 0.8924
104 5I5 0.8923
105 SA0 0.8922
106 MBP 0.8921
107 1FL 0.8921
108 ISX 0.8919
109 BGC OXZ 0.8918
110 GPK 0.8916
111 B4O 0.8914
112 XEV 0.8910
113 7L4 0.8909
114 BPY 0.8908
115 BZS 0.8908
116 ZME 0.8906
117 5FL 0.8906
118 S1D 0.8902
119 5F8 0.8901
120 B2T 0.8899
121 CH8 0.8899
122 XDN XYP 0.8896
123 4K2 0.8895
124 22L 0.8893
125 VBC 0.8892
126 JSX 0.8891
127 IMQ 0.8889
128 3WK 0.8888
129 8OB 0.8885
130 LJ3 0.8884
131 PCQ 0.8884
132 F40 0.8883
133 MEX 0.8883
134 M3E 0.8882
135 5AD 0.8880
136 URI 0.8878
137 DBS 0.8878
138 ACE TRP 0.8876
139 28B 0.8874
140 28A 0.8874
141 WCU 0.8867
142 BP3 0.8866
143 NFK 0.8862
144 ABJ 0.8862
145 FUC GAL 0.8862
146 FB4 0.8862
147 IFM BGC 0.8860
148 9CE 0.8860
149 1ER 0.8859
150 5P7 0.8859
151 XYP XYS 0.8859
152 2TU 0.8857
153 DKZ 0.8856
154 AHR FUB 0.8855
155 636 0.8855
156 NOS 0.8851
157 NPZ 0.8850
158 XYS XYS 0.8844
159 4F8 0.8843
160 9PL 0.8842
161 CC5 0.8842
162 X11 0.8841
163 78P 0.8839
164 4E5 0.8839
165 HO6 0.8839
166 PW1 0.8838
167 P2L 0.8838
168 DS8 0.8837
169 RVC 0.8837
170 2NJ 0.8834
171 36Z 0.8834
172 Z15 0.8833
173 GNG 0.8832
174 DNQ 0.8829
175 5N5 0.8827
176 DFL 0.8826
177 OX2 0.8819
178 HO4 0.8818
179 1DA 0.8818
180 PUR 0.8818
181 9MR 0.8818
182 FUZ 0.8818
183 IKY 0.8818
184 0GA 0.8817
185 MXD 0.8815
186 H35 0.8813
187 A3Q 0.8813
188 DUR 0.8812
189 5FD 0.8812
190 AFX 0.8812
191 K3Y 0.8812
192 CFK 0.8809
193 XYS XYP 0.8809
194 JO8 0.8808
195 977 0.8804
196 Z57 0.8803
197 CJB 0.8800
198 27M 0.8800
199 GAT 0.8800
200 MG7 0.8798
201 QKU 0.8793
202 KF5 0.8792
203 B4L 0.8792
204 6NZ 0.8792
205 THM 0.8789
206 FTU 0.8786
207 A18 0.8784
208 5CX 0.8784
209 MHB 0.8783
210 RVD 0.8778
211 MUK 0.8777
212 H7S 0.8777
213 0FS 0.8776
214 X29 0.8775
215 Q2R 0.8773
216 8HH 0.8773
217 5AE 0.8772
218 3RP 0.8767
219 DKX 0.8766
220 AB3 0.8766
221 Y3J 0.8764
222 4L2 0.8762
223 NIR 0.8762
224 JF8 0.8762
225 RPP 0.8762
226 U4J 0.8759
227 L3L 0.8753
228 P4L 0.8751
229 B21 0.8749
230 KYN 0.8749
231 OSB 0.8747
232 7NU 0.8745
233 DGO Z61 0.8745
234 9DI 0.8744
235 2FA 0.8743
236 3YQ 0.8742
237 3L1 0.8742
238 XFE 0.8741
239 2LT 0.8741
240 GMP 0.8740
241 AD3 0.8739
242 3AD 0.8739
243 LI4 0.8735
244 26C 0.8734
245 ZRK 0.8734
246 MBY 0.8734
247 THU 0.8734
248 KCH 0.8733
249 MR6 0.8733
250 MDR 0.8732
251 CNI 0.8730
252 JFS 0.8728
253 0RY 0.8727
254 5NN 0.8726
255 AGV 0.8726
256 BGC BGC 0.8726
257 AVA 0.8725
258 3D1 0.8724
259 GPQ 0.8722
260 LL1 0.8720
261 NOC 0.8720
262 3GX 0.8720
263 CMG 0.8719
264 57D 0.8718
265 2KU 0.8718
266 GPU 0.8717
267 JMQ 0.8715
268 5F1 0.8714
269 5B2 0.8713
270 EKH 0.8712
271 S0I 0.8711
272 ARJ 0.8708
273 4GP 0.8706
274 Z2T 0.8705
275 5ID 0.8705
276 5V7 0.8705
277 SZ5 0.8703
278 IMB 0.8703
279 SGV 0.8703
280 MFR 0.8702
281 3F4 0.8699
282 GAL PHB 0.8697
283 L21 0.8693
284 RGK 0.8691
285 25F 0.8691
286 DCZ 0.8690
287 ZRL 0.8689
288 N8Z 0.8689
289 WS6 0.8687
290 1ZC 0.8687
291 HPR 0.8685
292 PRH 0.8685
293 MUR 0.8684
294 96R 0.8683
295 X6P 0.8682
296 AUY 0.8681
297 A3K 0.8680
298 1Z8 0.8680
299 MHD GAL 0.8674
300 LDC 0.8672
301 NIY 0.8671
302 LLT 0.8666
303 38B 0.8666
304 RGG 0.8665
305 NI9 0.8664
306 HA6 0.8660
307 HKK 0.8658
308 YE6 0.8657
309 B1T 0.8657
310 5MD 0.8654
311 VAL VAL 0.8654
312 90J 0.8653
313 IMK 0.8652
314 UN4 0.8650
315 JD7 0.8650
316 LJ4 0.8650
317 50Q 0.8648
318 VCE 0.8647
319 GLC IFM 0.8642
320 IWH 0.8639
321 AH3 0.8638
322 SQ4 0.8638
323 TO1 0.8636
324 IMG 0.8636
325 CK2 0.8635
326 3DT 0.8635
327 UKV 0.8634
328 1Q4 0.8629
329 OBP 0.8628
330 6HX 0.8625
331 AZC 0.8625
332 55D 0.8624
333 DSQ 0.8624
334 XYA 0.8624
335 QC1 0.8623
336 F9W 0.8622
337 LG7 0.8618
338 SQM 0.8618
339 NYJ 0.8616
340 IFM BMA 0.8614
341 89J 0.8614
342 NNR 0.8612
343 DFV 0.8612
344 A 0.8609
345 RVE 0.8608
346 F18 0.8607
347 1VK 0.8605
348 BMA IFM 0.8603
349 0DN 0.8600
350 6GP 0.8598
351 XDK 0.8598
352 A73 0.8594
353 M0N 0.8590
354 Q11 0.8589
355 AH9 0.8589
356 7D7 0.8588
357 JGB 0.8588
358 5S9 0.8587
359 GLC GAL 0.8585
360 BGC GAL 0.8579
361 1BY 0.8579
362 TIA 0.8579
363 2JM 0.8573
364 5AV 0.8572
365 9OF 0.8568
366 X48 0.8565
367 6DQ 0.8563
368 H2W 0.8560
369 W8L 0.8560
370 XTS 0.8559
371 C0W 0.8556
372 D1M 0.8554
373 1V1 0.8553
374 7FZ 0.8552
375 CK1 0.8552
376 NQ7 0.8550
377 M0Y 0.8549
378 20D 0.8547
379 79W 0.8544
380 4Z9 0.8543
381 NTF 0.8541
382 VAO 0.8540
383 GNW 0.8540
384 F16 0.8533
385 GLA BEZ 0.8531
386 NKI 0.8530
387 78U 0.8523
388 6QT 0.8522
389 2GE 0.8521
390 9FN 0.8513
391 2D2 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XN3; Ligand: ID8; 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: 2xn3.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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