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Receptor
PDB id Resolution Class Description Source Keywords
5HYR 2.27 Å NON-ENZYME: SIGNAL_HORMONE ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN Y537S MUTANT I WITH STAPLED PEPTIDE SRC2-SP2 AND ESTRADIOL HOMO SAPIENS BREAST CANCER ESTROGEN RECEPTOR SYNTHETIC PEPTIDE STAPLEDENDOCRINE HORMONE GENE REGULATION
Ref.: STAPLED PEPTIDES WITH GAMMA-METHYLATED HYDROCARBON FOR THE ESTROGEN RECEPTOR/COACTIVATOR INTERACTION. ANGEW.CHEM.INT.ED.ENGL. V. 55 4252 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:602;
A:602;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
EST B:601;
A:601;
Valid;
Valid;
none;
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
5HYR 2.27 Å NON-ENZYME: SIGNAL_HORMONE ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN Y537S MUTANT I WITH STAPLED PEPTIDE SRC2-SP2 AND ESTRADIOL HOMO SAPIENS BREAST CANCER ESTROGEN RECEPTOR SYNTHETIC PEPTIDE STAPLEDENDOCRINE HORMONE GENE REGULATION
Ref.: STAPLED PEPTIDES WITH GAMMA-METHYLATED HYDROCARBON FOR THE ESTROGEN RECEPTOR/COACTIVATOR INTERACTION. ANGEW.CHEM.INT.ED.ENGL. V. 55 4252 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 5HYR - EST C18 H24 O2 C[C@]12CC[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5HYR - EST C18 H24 O2 C[C@]12CC[....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4MGA - 27L C14 H22 O CC(C)(C)CC....
2 4MGB - XDH C15 H12 Cl4 O2 CC(C)(c1cc....
3 5WGD - EST C18 H24 O2 C[C@]12CC[....
4 5DXE - EST C18 H24 O2 C[C@]12CC[....
5 3UU7 - 2OH C15 H16 O2 CC(C)(c1cc....
6 3UUA - 0CZ C15 H10 F6 O2 c1cc(ccc1C....
7 4TUZ - 36J C18 H24 O5 C[C@H]1CCC....
8 5HYR - EST C18 H24 O2 C[C@]12CC[....
9 4MGD - 27N C14 H11 Cl3 O2 c1cc(ccc1C....
10 4MG8 - 27J C18 H26 O5 C[C@H]1CCC....
11 5DXG - EST C18 H24 O2 C[C@]12CC[....
Polypharmacology
Similar Ligands
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 ESZ 0.597222 0.837838
5 ESM 0.597222 0.868421
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HYR; Ligand: EST; Similar sites found with APoc: 342
This union binding pocket(no: 1) in the query (biounit: 5hyr.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 1DTL BEP None
3 2GFD RDA None
4 4RJD TFP None
5 2ZFZ ARG None
6 4DDY DN6 None
7 4WG0 CHD None
8 3WHB DCC None
9 4DE3 DN8 None
10 6D28 NEC None
11 1UO4 PIH None
12 4XPL ACO None
13 2NNQ T4B None
14 3RET PYR None
15 3RET SAL None
16 1BGQ RDC 0.888889
17 4URN NOV 1.33333
18 2ET1 GLV 1.49254
19 3KPX CZH 1.51515
20 5DEY 59T 1.55039
21 1FX8 BOG 1.55039
22 4ZVV GN0 1.55039
23 4ZVV NAD 1.55039
24 3QCP FAD 1.55039
25 5CSD ACD 1.88679
26 3PFD FDA 1.93798
27 3O01 DXC 1.93798
28 3V66 D3A 1.93798
29 4URL XAM 1.93798
30 5B0I BOG 1.93798
31 4H07 IPH 1.94805
32 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.32558
33 4G86 BNT 2.32558
34 1Q7E MET 2.32558
35 1J78 OLA 2.32558
36 5KOR GDP 2.32558
37 1LDM OXM 2.32558
38 4Y9J UCC 2.32558
39 1OJ7 NZQ 2.32558
40 1DMH LIO 2.32558
41 4P42 PEE 2.32558
42 4V3I ASP LEU THR ARG PRO 2.33463
43 1QV1 CZH 2.5641
44 2GBB CIT 2.5641
45 1UHK CZN 2.6178
46 1RL4 BL5 2.65957
47 4RC8 STE 2.7027
48 1GNI OLA 2.71318
49 1T27 PCW 2.71318
50 5G3U FDA 2.71318
51 5AZC PGT 2.71318
52 4M73 M72 2.71318
53 4M73 SAH 2.71318
54 3RDE OYP 2.71318
55 3WDM ADN 2.71318
56 5K53 STE 2.71318
57 4N02 FNR 2.71318
58 1MUU NAD 2.71318
59 5V49 8WA 2.71318
60 2P1C GG3 2.71318
61 3VHZ L2P GLC MAN SGA 2.71318
62 3VHZ SOG 2.71318
63 1QIN GIP 2.73224
64 2VZZ SCA 2.75229
65 4DOL PLM 2.76498
66 4K7O EKZ 2.97619
67 3IA4 MTX 3.08642
68 4OPC PGT 3.10078
69 2BP1 FLC 3.10078
70 5IKH 6BW 3.10078
71 2Z7I 742 3.10078
72 5U97 PIT 3.10078
73 4L1F FAD 3.10078
74 4JB1 FAD 3.10078
75 6BMS PLM 3.10078
76 1PS9 FAD 3.10078
77 2Z6C FMN 3.10078
78 1WEI ADE 3.11111
79 2YLD CMO 3.14961
80 3WYJ H78 3.16206
81 4FHT DHB 3.18471
82 5X13 HC4 3.19149
83 2JAP J01 3.23887
84 3IS2 FAD 3.24675
85 5WZU 7W3 3.25203
86 4XU6 TDA 3.33333
87 3D72 FAD 3.3557
88 1HBK MYR 3.37079
89 3SFI 3SF 3.38983
90 1JR8 FAD 3.4188
91 1XZ3 ICF 3.44828
92 5XJ7 87O 3.48259
93 5XJ8 NKO 3.48259
94 4MRP GSH 3.48837
95 3HP9 CF1 3.48837
96 3HKW IX6 3.48837
97 1EU8 TRE 3.48837
98 1EM6 NBG 3.48837
99 2ZCQ B65 3.48837
100 1TMX HGX 3.48837
101 3NB0 G6P 3.48837
102 3TGE TGE 3.48837
103 3X01 AMP 3.56234
104 2QZT PLM 3.6036
105 5UC4 83S 3.63636
106 4OR7 25U 3.63636
107 3AQT RCO 3.67347
108 4PGK Y69 3.68852
109 2CIG 1DG 3.77358
110 3QP8 HL0 3.80435
111 2CJF RP4 3.82166
112 4RHE FMN 3.82775
113 1EWF PC1 3.87597
114 1E4I NFG 3.87597
115 3LLI FAD 3.87597
116 3L9R L9Q 4.08163
117 3L9R L9R 4.08163
118 3NJQ NJQ 4.14508
119 6CB2 OLC 4.26357
120 3EE4 MYR 4.26357
121 3H78 BE2 4.26357
122 2Q2Y MKR 4.26357
123 2Q2Y ADP 4.26357
124 1RM0 D6P 4.26357
125 4W4S B29 4.26357
126 5YJF SAH 4.26357
127 5YJF 8WO 4.26357
128 1MV8 NAD 4.26357
129 1NF8 BOG 4.34783
130 4OGQ 7PH 4.375
131 5LS7 ACO 4.37956
132 4QC6 30N 4.46927
133 1YC4 43P 4.65116
134 4F4P 0SB 4.65116
135 4KCF AKM 4.65116
136 3F8D FAD 4.65116
137 1ZOA 140 4.65116
138 3G4Q MCH 4.79452
139 1OQC FAD 4.8
140 4XOQ F42 4.83092
141 5N26 CPT 4.94506
142 2F2G HMH 4.97738
143 2Q4X HMH 4.97738
144 3MBG FAD 5.03597
145 4LY9 S6P 5.03876
146 4LY9 1YY 5.03876
147 5OSW DIU 5.03876
148 4BNU 9KQ 5.03876
149 3Q8G PEE 5.03876
150 6MVU K4V 5.03876
151 3G5D 1N1 5.03876
152 1OLM VTQ 5.03876
153 4OMJ 2TX 5.03876
154 3GWT 066 5.03876
155 2J7T 274 5.03876
156 5HCN DAO 5.03876
157 5UI2 EQ3 5.03876
158 5OHJ 9VE 5.03876
159 1NP7 FAD 5.03876
160 1O6U PLM 5.03876
161 3EM0 CHD 5.07246
162 6BR8 6OU 5.15873
163 4PSB GA3 5.16129
164 2WTN FER 5.17928
165 4B7P 9UN 5.21739
166 2YI0 YI0 5.24017
167 6B5Q PPI CZS 2KY MLY 1XY 5.33333
168 5G41 AP5 5.38117
169 2Q6B HR2 5.42636
170 5LIA 6XN 5.42636
171 5LXT GDP 5.42636
172 4ZBR NPS 5.42636
173 4ZBR DIF 5.42636
174 3D9F FAD 5.42636
175 3D9F N6C 5.42636
176 2UUU PL3 5.42636
177 2UUU FAD 5.42636
178 5BNS 4VM 5.42636
179 5I8F ML1 5.45455
180 3T50 FMN 5.46875
181 3O55 FAD 5.6
182 3N7H DE3 5.6
183 3GWL FAD 5.66038
184 3VVY ET 5.6701
185 2BD0 BIO 5.7377
186 2CB8 MYA 5.74713
187 4V1F BQ1 5.81395
188 2XN3 ID8 5.81395
189 1UDY FAD 5.81395
190 4DS8 A8S 5.81395
191 4LA7 A1O 5.81395
192 4WGF HX2 5.85366
193 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 5.85774
194 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 5.88235
195 3KP6 SAL 5.96026
196 3IIS PID 5.96026
197 5B4B LP5 6.04839
198 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 6.12245
199 3GWN FAD 6.14035
200 6DIO CIT 6.20155
201 3DXW ICC 6.20155
202 3LN0 52B 6.20155
203 2OFV 242 6.20155
204 6F6E PLM 6.32911
205 4RYV ZEA 6.45161
206 2BHW NEX 6.46552
207 1DQE BOM 6.56934
208 4PJT 2YQ 6.58915
209 4X6F 3XU 6.66667
210 2BCG GER 6.79612
211 2HHP FLC 6.97674
212 4M52 FAD 6.97674
213 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 7.07071
214 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 7.07071
215 1LEK GLU GLN TYR LYS PHE TYR SER VAL 7.07071
216 5UR1 YY9 7.36434
217 1TV5 N8E 7.36434
218 1BUC CAA 7.36434
219 1GPE FAD 7.36434
220 3BPX SAL 7.43243
221 2GJ3 FAD 7.5
222 3RWP ABQ 7.75194
223 4R38 RBF 7.85714
224 4XB4 45D 7.89474
225 3KDJ A8S 7.92079
226 5OCA 9QZ 7.93651
227 3G08 FEE 8.08081
228 3QUZ QUV 8.13397
229 4IGH ORO 8.13953
230 4IGH FMN 8.13953
231 4IGH 1EA 8.13953
232 5YJI SAH 8.13953
233 5YJI 8WO 8.13953
234 4PFC 2QX 8.13953
235 3SCM LGN 8.21256
236 5EK3 5PK 8.52713
237 5TO8 7FM 8.91473
238 5OKL PAM 8.91473
239 1UUO BRF 8.91473
240 1UUO ORO 8.91473
241 1UUO FMN 8.91473
242 5TUX ECH 8.91473
243 2WOR 2AN 9
244 2RKN LP3 9.09091
245 1N9L FMN 9.17431
246 5X3R 7Y3 9.26829
247 3DST GRG 9.30233
248 3AHO 3A2 9.30233
249 1XVB 3BR 9.41177
250 5NWI TYR PHE SER SEP ASN 9.68992
251 1B4N GUA 9.68992
252 5V03 658 9.80392
253 2WCJ M21 9.92908
254 1S17 GNR 10
255 5J6A P46 10.0775
256 5UWA 8ND 10.4651
257 1DQS NAD 10.4651
258 4WO4 JLS 11
259 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 11
260 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 11
261 4O4Z N2O 11.039
262 5WL1 CUY 11.1111
263 5WL1 D3D 11.1111
264 3HUJ AGH 11.1111
265 2ART LPA AMP 11.2403
266 4QO5 NAG 11.6279
267 1XRO LEU 11.6279
268 3RMK BML 12.0155
269 2VBQ BSJ 12.4031
270 5HGR 45D 12.4031
271 3F3E LEU 12.7907
272 1UVC STE 13.1868
273 1PU7 39A 13.3028
274 3D78 NBB 13.4454
275 5NM7 GLY 13.5338
276 3TDC 0EU 13.5659
277 1NQ7 ARL 13.9344
278 5TVI MYR 14.1304
279 5MW4 5JU 14.7287
280 5Y02 HBX 14.9533
281 3B99 U51 15.1163
282 3GYT DL4 15.1639
283 4D7M TDC 15.2074
284 3UP3 XCA 15.6379
285 2BTO GTP 15.7407
286 2HJ3 FAD 16
287 6CHP F0Y 16.1491
288 5IUY BOG 17.0543
289 3EWK FAD 17.6211
290 4HBM 0Y7 18.3333
291 3W54 RNB 20.5426
292 5X8Q 82R 20.9302
293 4WT2 3UD 20.9524
294 4URX FK1 21.0811
295 1DB1 VDX 21.3178
296 6BOC EU7 22.2222
297 4OAS 2SW 22.9167
298 2XCM ADP 22.973
299 5Z84 CHD 23.2143
300 5ZCO CHD 23.2143
301 5W97 CHD 23.2143
302 5ZCO PGV 23.2143
303 3R96 AMP 24.4681
304 3R96 ACO 24.4681
305 6BVK EAV 24.5509
306 6BVM EBV 24.5509
307 1M13 HYF 29.7468
308 5CQG 55C 30.7692
309 5HCV 60R 31.9066
310 2A3I C0R 32.4111
311 1N83 CLR 33.3333
312 4DK7 0KS 36.0324
313 1HG4 LPP 36.8217
314 2LBD REA 37.5969
315 1XAP TTB 37.9845
316 2P4Y C03 38.4615
317 3KDU NKS 38.4615
318 3G9E RO7 38.4615
319 3GZ9 D32 38.4615
320 3FEI CTM 38.4615
321 1MID LAP 38.4615
322 4WAS COO 38.4615
323 2X5W K2B 38.4615
324 3FS1 MYR 38.6957
325 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 38.6957
326 1YOK P6L 39.8438
327 1YUC EPH 40
328 4OIV XX9 40.2655
329 3OKI OKI 40.7725
330 3BQD DAY 40.7843
331 3DCT 064 40.8511
332 1G2N EPH 41.4729
333 5UNJ RJW 41.6327
334 1ZDU P3A 41.6327
335 6AD9 KK4 41.6667
336 3RUU 37G 41.9214
337 5ICK FEZ 41.9214
338 1FCZ 156 42.5532
339 3H0A 9RA 42.9825
340 1YMT DR9 45.935
341 1YP0 PEF 47.6987
342 4QJR PIZ 49.7959
Pocket No.: 2; Query (leader) PDB : 5HYR; Ligand: EST; Similar sites found with APoc: 60
This union binding pocket(no: 2) in the query (biounit: 5hyr.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1OYF MHN None
2 3BRN SRO None
3 2CIX CEJ 0.775194
4 3VZS CAA 1.16732
5 3V1S 0LH 1.55039
6 5J32 IPM 1.55039
7 5XQL C2E 2.32558
8 5M67 NAD 2.32558
9 5M67 3D1 2.32558
10 1ECM TSA 2.75229
11 6A0S NDP 3.10078
12 4DXJ 0M9 3.10078
13 5JNN 6LM 3.15789
14 3ABA FLI 3.48837
15 3HDY FDA 3.48837
16 3HDY GDU 3.48837
17 4XNV BUR 3.48837
18 3RUV ANP 3.48837
19 1DNP FAD 3.48837
20 5XJD 87L 3.63636
21 2DRC MTX 3.77358
22 1JQI FAD 3.87597
23 4RQL SNE 3.87597
24 3GUZ PAF 3.97727
25 1RTW MP5 4.09091
26 4P3H 25G 4.14508
27 1RM0 NAI 4.26357
28 1R6N 434 4.2654
29 2F7A BEZ 4.31034
30 3OID TCL 4.65116
31 1QNF FAD 4.65116
32 1QNF HDF 4.65116
33 3GL0 HXX 4.65116
34 5W7B MYR 4.96454
35 3LXI CAM 5.03876
36 4S28 SAH 5.03876
37 4S28 AIR 5.03876
38 5X20 AOT 5.42636
39 3JUQ AKD 5.94595
40 2HZL PYR 6.20155
41 5O7E 9NB 6.20155
42 4UCC ZKW 6.43777
43 1A05 IPM 6.58915
44 4ELG 52J 6.62651
45 5B25 4QJ 6.97674
46 4X8O AP5 7.00935
47 3NV6 CAM 7.75194
48 5XNA SHV 7.97101
49 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 8
50 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 9.29204
51 1JGS SAL 10.1449
52 4INB 1F6 10.9589
53 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 11
54 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 11.1111
55 6GMN F4E 11.1111
56 3GXO MQA 11.2403
57 4XIZ LPP 12.8571
58 5N8V KZZ 17.3913
59 3B1M KRC 38.4615
60 3H0A D30 42.9825
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