Receptor
PDB id Resolution Class Description Source Keywords
1LHU 1.8 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF THE N-TERMINAL LG-DOMAIN OF SHBG IN COM ESTRADIOL HOMO SAPIENS SHBG ESTRADIOL TRANSPORT PROTEIN
Ref.: STEROID LIGANDS BIND HUMAN SEX HORMONE-BINDING GLOB SPECIFIC ORIENTATIONS AND PRODUCE DISTINCT CHANGES PROTEIN CONFORMATION J.BIOL.CHEM. V. 277 32086 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:401;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
EST A:301;
 Valid;
 none;
 submit data
272.382 C18 H24 O2 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KDK 1.7 Å NON-ENZYME: TRANSPORT THE STRUCTURE OF THE N-TERMINAL LG DOMAIN OF SHBG IN CRYSTALS SOAKED WITH EDTA HOMO SAPIENS SHBG DHT TRANSPORT PROTEIN
Ref.: RESOLUTION OF A DISORDERED REGION AT THE ENTRANCE OF THE HUMAN SEX HORMONE-BINDING GLOBULIN STEROID-BINDING SITE. J.MOL.BIOL. V. 318 621 2002
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 1D2S - DHT C19 H30 O2 C[C@]12CCC....
2 1KDM - DHT C19 H30 O2 C[C@]12CCC....
3 1KDK Kd = 0.9 nM DHT C19 H30 O2 C[C@]12CCC....
4 1LHV - NOG C21 H28 O2 CC[C@]12CC....
5 1LHN - AON C19 H32 O2 C[C@]12CC[....
6 1LHU - EST C18 H24 O2 C[C@]12CC[....
7 6PYB ic50 = 4200 nM P5G C20 H24 O5 COc1cc(ccc....
8 1LHW Kd = 6.9 nM ESM C19 H26 O3 C[C@]12CC[....
9 1LHO - AOM C19 H32 O2 C[C@]12CC[....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 1D2S - DHT C19 H30 O2 C[C@]12CCC....
2 1KDM - DHT C19 H30 O2 C[C@]12CCC....
3 1KDK Kd = 0.9 nM DHT C19 H30 O2 C[C@]12CCC....
4 1LHV - NOG C21 H28 O2 CC[C@]12CC....
5 1LHN - AON C19 H32 O2 C[C@]12CC[....
6 1LHU - EST C18 H24 O2 C[C@]12CC[....
7 6PYB ic50 = 4200 nM P5G C20 H24 O5 COc1cc(ccc....
8 1LHW Kd = 6.9 nM ESM C19 H26 O3 C[C@]12CC[....
9 1LHO - AOM C19 H32 O2 C[C@]12CC[....
10 6PYF - EST C18 H24 O2 C[C@]12CC[....
11 6PYA ic50 = 150 nM P57 C18 H15 N3 c1ccc(cc1)....
12 1F5F - DHT C19 H30 O2 C[C@]12CCC....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 1D2S - DHT C19 H30 O2 C[C@]12CCC....
2 1KDM - DHT C19 H30 O2 C[C@]12CCC....
3 1KDK Kd = 0.9 nM DHT C19 H30 O2 C[C@]12CCC....
4 1LHV - NOG C21 H28 O2 CC[C@]12CC....
5 1LHN - AON C19 H32 O2 C[C@]12CC[....
6 1LHU - EST C18 H24 O2 C[C@]12CC[....
7 6PYB ic50 = 4200 nM P5G C20 H24 O5 COc1cc(ccc....
8 1LHW Kd = 6.9 nM ESM C19 H26 O3 C[C@]12CC[....
9 1LHO - AOM C19 H32 O2 C[C@]12CC[....
10 6PYF - EST C18 H24 O2 C[C@]12CC[....
11 6PYA ic50 = 150 nM P57 C18 H15 N3 c1ccc(cc1)....
12 1F5F - DHT C19 H30 O2 C[C@]12CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: EST; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 EST 1 1
2 ECS 0.626866 0.916667
3 ESL 0.614286 0.916667
4 ESM 0.597222 0.868421
5 ESZ 0.597222 0.837838
6 6WV 0.582278 0.738095
7 6WW 0.582278 0.608696
8 J3Z 0.56338 0.882353
9 HE7 0.547619 0.846154
10 3WF 0.546667 0.942857
11 6WM 0.518072 0.885714
12 7FQ 0.505882 0.794872
13 E2B 0.467391 0.688889
14 7EE 0.465909 0.75
15 6WN 0.45977 0.763158
16 7FR 0.454545 0.622222
17 EED 0.451219 0.785714
18 EZT 0.412371 0.825
Similar Ligands (3D)
Ligand no: 1; Ligand: EST; Similar ligands found: 403
No: Ligand Similarity coefficient
1 EQU 0.9958
2 6VW 0.9889
3 ESR 0.9809
4 17M 0.9781
5 AOM 0.9751
6 DHT 0.9681
7 CUE 0.9638
8 AOI 0.9629
9 AOX 0.9595
10 R18 0.9594
11 5SD 0.9586
12 TES 0.9542
13 ASD 0.9528
14 AND 0.9445
15 7G0 0.9365
16 NQ8 0.9341
17 AON 0.9334
18 1DR 0.9323
19 CX6 0.9304
20 397 0.9281
21 PIQ 0.9268
22 EES 0.9266
23 17H 0.9251
24 ANB 0.9225
25 272 0.9223
26 789 0.9220
27 1V4 0.9219
28 18E 0.9214
29 9CE 0.9197
30 GEN 0.9174
31 0OK 0.9168
32 IXM 0.9165
33 STR 0.9155
34 1YL 0.9152
35 801 0.9152
36 0UL 0.9145
37 4AU 0.9145
38 1V3 0.9136
39 20D 0.9134
40 PRL 0.9131
41 8SK 0.9126
42 M3F 0.9126
43 1V1 0.9125
44 NDR 0.9119
45 0FR 0.9116
46 A73 0.9110
47 1HP 0.9105
48 Q0K 0.9099
49 5OR 0.9097
50 40N 0.9093
51 0NJ 0.9092
52 YZ9 0.9089
53 NDD 0.9081
54 LIG 0.9080
55 DX2 0.9080
56 47X 0.9075
57 DFL 0.9073
58 G2V 0.9073
59 PLO 0.9065
60 6BK 0.9057
61 NEU 0.9055
62 RHN 0.9055
63 BRY 0.9047
64 CR4 0.9045
65 4CN 0.9043
66 2J1 0.9042
67 ZTW 0.9036
68 L2K 0.9036
69 IQZ 0.9034
70 WV7 0.9034
71 NRA 0.9032
72 AP6 0.9028
73 0DF 0.9023
74 RSV 0.9021
75 7EH 0.9016
76 6DQ 0.9015
77 6ZE 0.9011
78 4NR 0.9008
79 5XL 0.8999
80 124 0.8999
81 X2M 0.8994
82 25F 0.8993
83 OPA 0.8989
84 JF8 0.8988
85 IQW 0.8987
86 F40 0.8986
87 II4 0.8982
88 ZSP 0.8979
89 7L4 0.8979
90 120 0.8978
91 OLU 0.8976
92 39Z 0.8975
93 2QU 0.8974
94 DX7 0.8973
95 K7H 0.8967
96 CMP 0.8965
97 5AD 0.8964
98 5VU 0.8962
99 LFN 0.8962
100 OTA 0.8961
101 HRD 0.8961
102 6FB 0.8959
103 3D8 0.8957
104 XYP XYP 0.8956
105 1V8 0.8950
106 AXX 0.8946
107 LUM 0.8945
108 3F4 0.8945
109 AQN 0.8943
110 FSE 0.8943
111 RGK 0.8937
112 VUP 0.8937
113 27F 0.8936
114 SZ5 0.8934
115 BIO 0.8934
116 ADN 0.8933
117 2WU 0.8925
118 BMZ 0.8924
119 NKI 0.8924
120 7FZ 0.8923
121 1FL 0.8922
122 2GQ 0.8922
123 1XS 0.8918
124 3SU 0.8916
125 4ZF 0.8916
126 AO 0.8915
127 XYS XYS 0.8912
128 KP2 0.8910
129 M3W 0.8908
130 833 0.8907
131 2PV 0.8906
132 WLH 0.8904
133 MBT 0.8903
134 XYS XYP 0.8903
135 AZN 0.8901
136 Z21 0.8901
137 WG8 0.8898
138 6QT 0.8898
139 IDZ 0.8894
140 Q8G 0.8893
141 5ER 0.8892
142 EMO 0.8890
143 2P3 0.8889
144 2PK 0.8886
145 P4L 0.8884
146 DX8 0.8881
147 D9Z 0.8881
148 122 0.8880
149 NEO 0.8880
150 79X 0.8880
151 0LA 0.8877
152 BXS 0.8875
153 3WL 0.8874
154 1EL 0.8872
155 6WL 0.8871
156 5SJ 0.8871
157 E1K 0.8870
158 3UG 0.8869
159 QNM 0.8868
160 JRO 0.8867
161 28A 0.8867
162 E6Q 0.8864
163 H4B 0.8864
164 A05 0.8863
165 HH6 0.8860
166 2QV 0.8860
167 QS4 0.8855
168 C4E 0.8855
169 JOB 0.8854
170 19E 0.8853
171 HRM 0.8853
172 38E 0.8851
173 LI7 0.8851
174 S98 0.8850
175 YE6 0.8850
176 DY9 0.8849
177 AGI 0.8848
178 FFA 0.8848
179 A9B 0.8845
180 C0V 0.8844
181 0SY 0.8844
182 7FU 0.8842
183 6JO 0.8841
184 7EL 0.8840
185 SDN 0.8840
186 7G2 0.8838
187 8M5 0.8836
188 A63 0.8834
189 MPU 0.8833
190 NPS 0.8831
191 NIF 0.8829
192 COL 0.8828
193 LR8 0.8827
194 E9L 0.8827
195 26C 0.8823
196 FXE 0.8820
197 CHQ 0.8819
198 SQM 0.8818
199 DBE 0.8815
200 MR4 0.8812
201 5NN 0.8811
202 EAE 0.8811
203 5E5 0.8810
204 135 0.8809
205 08C 0.8808
206 CZ0 0.8808
207 H2W 0.8807
208 2JX 0.8806
209 KW7 0.8806
210 VT3 0.8804
211 A5Q 0.8800
212 HNT 0.8799
213 4GU 0.8799
214 1UZ 0.8798
215 AJ1 0.8796
216 B61 0.8795
217 27M 0.8795
218 MR5 0.8795
219 CDJ 0.8795
220 OAL 0.8792
221 Z25 0.8788
222 DDC 0.8786
223 RF2 0.8784
224 ESJ 0.8784
225 609 0.8780
226 ZRK 0.8778
227 BIH 0.8776
228 H2B 0.8775
229 HBI 0.8775
230 5WK 0.8773
231 245 0.8772
232 6JM 0.8772
233 W8L 0.8772
234 9TF 0.8771
235 DXK 0.8765
236 M83 0.8763
237 4AB 0.8761
238 LU2 0.8759
239 1WO 0.8759
240 AVX 0.8759
241 BGU 0.8757
242 ADL 0.8756
243 UAY 0.8756
244 SAU 0.8754
245 A5H 0.8752
246 7AP 0.8751
247 A6W 0.8750
248 H52 0.8750
249 FQX 0.8750
250 PQM 0.8747
251 AJG 0.8746
252 BBY 0.8743
253 9JT 0.8741
254 3VS 0.8741
255 1FE 0.8738
256 0K7 0.8737
257 68C 0.8737
258 1V0 0.8736
259 HHS 0.8732
260 W23 0.8729
261 6EL 0.8729
262 EF2 0.8727
263 802 0.8727
264 ZRL 0.8727
265 B21 0.8726
266 NOG 0.8726
267 1CA 0.8724
268 GAL FUC 0.8722
269 KU1 0.8721
270 3GX 0.8719
271 91F 0.8718
272 AUG 0.8716
273 68B 0.8716
274 9KZ 0.8715
275 5TY 0.8715
276 WCU 0.8712
277 JMG 0.8710
278 6TJ 0.8710
279 657 0.8710
280 3AK 0.8709
281 RFZ 0.8708
282 S60 0.8708
283 EI1 0.8705
284 907 0.8705
285 AUE 0.8704
286 F18 0.8701
287 JCZ 0.8700
288 DRG 0.8699
289 BHS 0.8699
290 NOM 0.8698
291 EZL 0.8697
292 TXQ 0.8696
293 XCG 0.8694
294 5WW 0.8693
295 QUE 0.8691
296 JGB 0.8691
297 DEH 0.8690
298 1R5 0.8687
299 NAR 0.8687
300 YE7 0.8685
301 334 0.8685
302 M78 0.8684
303 CNI 0.8683
304 ITE 0.8678
305 KMP 0.8678
306 797 0.8678
307 5TT 0.8676
308 SNJ 0.8676
309 6WR 0.8676
310 CTN 0.8675
311 LR2 0.8675
312 T98 0.8674
313 Y3L 0.8671
314 IIH 0.8669
315 72E 0.8668
316 338 0.8666
317 PDN 0.8665
318 UN9 0.8665
319 WS6 0.8662
320 O9Z 0.8661
321 47V 0.8661
322 JAH 0.8661
323 0MB 0.8660
324 MQR 0.8659
325 E3U 0.8658
326 5V7 0.8656
327 TID 0.8656
328 FNT 0.8653
329 FHV 0.8651
330 97K 0.8651
331 1UR 0.8650
332 ETC 0.8649
333 78Y 0.8648
334 WA1 0.8647
335 1CE 0.8647
336 1AJ 0.8647
337 LC1 0.8646
338 CX5 0.8643
339 041 0.8643
340 A64 0.8643
341 CWE 0.8641
342 JBZ 0.8640
343 697 0.8637
344 U13 0.8636
345 8D6 0.8635
346 QIV 0.8635
347 J84 0.8633
348 J38 0.8630
349 15Q 0.8630
350 196 0.8629
351 BA5 0.8629
352 RDT 0.8628
353 G1L 0.8627
354 4HG 0.8627
355 1OT 0.8626
356 WSD 0.8619
357 PJK 0.8615
358 HWB 0.8614
359 CU8 0.8613
360 GNJ 0.8613
361 1EB 0.8613
362 B52 0.8608
363 L1T 0.8607
364 Z3R 0.8603
365 1Q2 0.8603
366 90G 0.8601
367 2K8 0.8601
368 Y70 0.8597
369 72D 0.8596
370 TFX 0.8596
371 SJK 0.8596
372 E3X 0.8595
373 MRE 0.8594
374 B2E 0.8591
375 B7H 0.8589
376 BSU 0.8589
377 Q9T 0.8586
378 TRU 0.8578
379 1UT 0.8576
380 MJW 0.8571
381 FT2 0.8570
382 MR6 0.8569
383 NYJ 0.8565
384 4P9 0.8564
385 6P3 0.8561
386 TYP 0.8560
387 5XM 0.8557
388 A26 0.8556
389 Q7U 0.8554
390 NE1 0.8553
391 PMP 0.8552
392 363 0.8550
393 QBP 0.8550
394 4FC 0.8549
395 KN1 0.8548
396 O53 0.8546
397 9Y8 0.8543
398 2AN 0.8537
399 B98 0.8533
400 52F 0.8533
401 BJ4 0.8522
402 BGC BGC 0.8513
403 KMY 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KDK; Ligand: DHT; 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: 1kdk.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1KDK; Ligand: DHT; 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: 1kdk.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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