-->
Receptor
PDB id Resolution Class Description Source Keywords
5DXG 1.86 Å NON-ENZYME: SIGNAL_HORMONE ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN Y537S MUTANT I WITH STAPLED PEPTIDE SRC2-P5 HOMO SAPIENS ESTROGEN RECEPTOR HORMONE STAPLED PEPTIDE PEPTIDE MIMETICCANCER HORMONE RECEPTOR-PEPTIDE COMPLEX
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;
B:603;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
EST A:1000;
B: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
5DXG 1.86 Å NON-ENZYME: SIGNAL_HORMONE ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN Y537S MUTANT I WITH STAPLED PEPTIDE SRC2-P5 HOMO SAPIENS ESTROGEN RECEPTOR HORMONE STAPLED PEPTIDE PEPTIDE MIMETICCANCER HORMONE RECEPTOR-PEPTIDE COMPLEX
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 5DXG - 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 5DXG - 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 : 5DXG; Ligand: EST; Similar sites found with APoc: 243
This union binding pocket(no: 1) in the query (biounit: 5dxg.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1UVC STE None
2 1UO5 PIH None
3 5ET3 60C None
4 5TVI MYR None
5 4WG0 CHD None
6 1DTL BEP None
7 2GFD RDA None
8 6D28 NEC None
9 1UO4 PIH None
10 1NWW HPN None
11 5OWC AYZ None
12 3RET SAL None
13 3RET PYR None
14 2CIX CEJ 0.766284
15 3FRQ ERY 1.02564
16 4ZVV GN0 1.14943
17 4ZVV NAD 1.14943
18 2ET1 GLV 1.49254
19 2HZL PYR 1.53257
20 5DEY 59T 1.53257
21 5CSD ACD 1.88679
22 3O01 DXC 1.91571
23 2ABS ACP 1.91571
24 4IA6 EIC 1.91571
25 5W3K NDP 2.05882
26 1Q7E MET 2.29885
27 4P42 PEE 2.29885
28 3LOO B4P 2.29885
29 6CB2 OLC 2.29885
30 1DMH LIO 2.29885
31 4Y9J FAD 2.29885
32 2AQX ATP 2.29885
33 5XQL C2E 2.29885
34 1QV1 CZH 2.5641
35 1UHK CZN 2.6178
36 1RL4 BL5 2.65957
37 3Q8G PEE 2.68199
38 5AZC PGT 2.68199
39 1T27 PCW 2.68199
40 1MUU NAD 2.68199
41 1B4N GUA 2.68199
42 2CDC XYS 2.68199
43 1ZDQ MSM 2.68199
44 1QIN GIP 2.73224
45 4K7O EKZ 2.97619
46 6A0S NDP 3.06513
47 4DXJ IPE 3.06513
48 5IKH 6BW 3.06513
49 6BMS PLM 3.06513
50 2BP1 FLC 3.06513
51 1M1B SPV 3.06513
52 4DXJ 0M9 3.06513
53 4Y30 SAH 3.06513
54 4Y30 49L 3.06513
55 5U97 PIT 3.06513
56 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 3.09735
57 1WEI ADE 3.11111
58 2YLD CMO 3.14961
59 5JNN 6LM 3.15789
60 5X13 HC4 3.19149
61 3QP4 HL0 3.2967
62 4XU6 TDA 3.33333
63 3SFI 3SF 3.38983
64 4MRP GSH 3.44828
65 3HP9 CF1 3.44828
66 1XZ3 ICF 3.44828
67 1EWF PC1 3.44828
68 3ABA FLI 3.44828
69 1TMX HGX 3.44828
70 3VPH OXM 3.44828
71 4XNV BUR 3.44828
72 5XJ7 87O 3.48259
73 5Z1N PEF 3.57143
74 5UC4 83S 3.63636
75 3AQT RCO 3.67347
76 6F6E PLM 3.83142
77 4RW3 TDA 3.83142
78 3LLI FAD 3.83142
79 3L9R L9Q 4.08163
80 3L9R L9R 4.08163
81 4P3H 25G 4.14508
82 3NJQ NJQ 4.14508
83 3NV6 CAM 4.21456
84 3H78 BE2 4.21456
85 5KBZ 3B2 4.21456
86 3KRO DST 4.21456
87 3KRO IPE 4.21456
88 1MV8 NAD 4.21456
89 3EE4 MYR 4.21456
90 3EWC MCF 4.21456
91 2Q2Y MKR 4.21456
92 2Q2Y ADP 4.21456
93 4JJF FE9 4.21456
94 6G5J EM8 4.24242
95 1NF8 BOG 4.34783
96 1YC4 43P 4.5977
97 4KCF AKM 4.5977
98 1ZOA 140 4.5977
99 4AVB ACO 4.5977
100 3UG4 AHR 4.5977
101 1PZO CBT 4.5977
102 5B0I BOG 4.66472
103 5N26 CPT 4.94506
104 5W7B MYR 4.96454
105 5UR1 YY9 4.98084
106 5OSW DIU 4.98084
107 1OLM VTQ 4.98084
108 4LY9 1YY 4.98084
109 4LY9 S6P 4.98084
110 2A1L PCW 4.98084
111 2J7T 274 4.98084
112 2YNC YNC 4.98084
113 3LXI CAM 4.98084
114 1O6U PLM 4.98084
115 2QE0 NAP 4.98084
116 5UI2 EQ3 4.98084
117 3D78 NBB 5.04202
118 1R6N 434 5.21327
119 2YI0 YI0 5.24017
120 5K7K 6RJ 5.24109
121 6B5Q PPI CZS 2KY MLY 1XY 5.33333
122 3D9F N6C 5.36398
123 3LDW ZOL 5.36398
124 3LDW IPE 5.36398
125 2C0U FAD NBT 5.36398
126 3D9F FAD 5.36398
127 4OGQ 7PH 5.5814
128 3VVY ET 5.6701
129 2XN3 ID8 5.74713
130 4LA7 A1O 5.74713
131 4UMJ BFQ 5.74713
132 1EZ4 NAD 5.74713
133 3JUQ AKD 5.94595
134 3JUQ AJD 5.94595
135 3KP6 SAL 5.96026
136 6DIO CIT 6.13027
137 5O7E 9NB 6.13027
138 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 6.13027
139 1CS4 FOK 6.13208
140 1CS4 101 6.13208
141 2BHW NEX 6.46552
142 5JKG 6LF 6.51341
143 1A05 IPM 6.51341
144 5BYK OAQ 6.56371
145 5BYK A3P 6.56371
146 4ELG 52J 6.62651
147 2HHP FLC 6.89655
148 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 7.07071
149 5TIV A3P 7.11462
150 1TV5 N8E 7.27969
151 5K4W NAI 7.27969
152 3BPX SAL 7.43243
153 6AYI C3G 7.53769
154 5Y24 GLY MET PRO ARG GLY ALA 7.66284
155 4O4Z N2O 7.79221
156 5OCA 9QZ 7.93651
157 4IGH FMN 8.04598
158 4IGH 1EA 8.04598
159 4IGH ORO 8.04598
160 3PVT 3HC 8.04598
161 3G08 FEE 8.08081
162 5EK3 5PK 8.42912
163 5TO8 7FM 8.81226
164 1UUO FMN 8.81226
165 1UUO ORO 8.81226
166 5OKL PAM 8.81226
167 5X3R 7Y3 9.26829
168 1JGS SAL 9.42029
169 5NWI TYR PHE SER SEP ASN 9.57854
170 1UWK URO 9.57854
171 1UWK NAD 9.57854
172 4DOO DAO 9.7561
173 3KDJ A8S 9.96169
174 4NAT ADP 10
175 4NAT 2W5 10
176 1S17 GNR 10
177 5X8Q 82R 10.4651
178 4XCP PLM 10.5882
179 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 11
180 6GMN F4E 11.1111
181 3HUJ AGH 11.1111
182 1T0S BML 11.1111
183 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 11.1111
184 1M13 HYF 11.4943
185 4QO5 NAG 11.4943
186 5HGR 45D 12.2605
187 3ND6 ATP 12.8655
188 5NM7 GLY 13.5338
189 4JX1 CAH 14.1593
190 1NQ7 ARL 14.3443
191 3B99 U51 14.9425
192 1FK5 OLA 15.0538
193 3GYT DL4 15.1639
194 3UP3 XCA 15.6379
195 6CHP F0Y 16.1491
196 1MID LAP 16.4835
197 5IUY BOG 16.8582
198 1DB1 VDX 19.6911
199 4WT2 3UD 20.9524
200 4URX FK1 21.0811
201 5Z84 CHD 23.2143
202 5ZCO CHD 23.2143
203 5W97 CHD 23.2143
204 2DYS PGV 23.2143
205 5ZCO PGV 23.2143
206 6BVK EAV 24.5509
207 6BVM EBV 24.5509
208 5HCV 60R 31.9066
209 2A3I C0R 32.4111
210 1N83 CLR 32.9502
211 4F7E 0SH 36.0153
212 4DK7 0KS 36.0324
213 1HG4 LPP 36.3985
214 2LBD REA 37.4532
215 1XAP TTB 38.3142
216 3KDU NKS 38.4615
217 2P4Y C03 38.4615
218 3G9E RO7 38.4615
219 3GZ9 D32 38.4615
220 3B1M KRC 38.4615
221 3FEI CTM 38.4615
222 2X5W K2B 38.4615
223 1YOK P6L 39.8438
224 1YUC EPH 40
225 4OIV XX9 40.2655
226 3OKI OKI 40.7725
227 3BQD DAY 40.7843
228 3DCT 064 40.8511
229 1G2N EPH 40.9962
230 5UNJ RJW 41.6327
231 1ZDU P3A 41.6327
232 3H0A 9RA 41.6667
233 6AD9 KK4 41.6667
234 3H0A D30 41.6667
235 3FS1 MYR 41.7391
236 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 41.7391
237 3RUU 37G 41.9214
238 5ICK FEZ 41.9214
239 1FCZ 156 42.5532
240 1YMT DR9 47.561
241 4QJR PIZ 47.7551
242 1YP0 PEF 48.954
243 1ZDT PEF 49.3776
Pocket No.: 2; Query (leader) PDB : 5DXG; Ligand: EST; Similar sites found with APoc: 36
This union binding pocket(no: 2) in the query (biounit: 5dxg.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1BWO LPC None
2 1BGQ RDC 0.888889
3 3V66 D3A 1.91571
4 5LPA 71R 2.29885
5 5LPA ATP 2.29885
6 3WYJ H78 3.16206
7 1EM6 CP4 3.44828
8 3COW 52H 3.44828
9 2QZT PLM 3.6036
10 5X80 SAL 3.75
11 2CJF RP4 3.82166
12 3VC1 GST 3.83142
13 1EU8 TRE 3.83142
14 4P5Z Q7M 3.83142
15 3GFZ FMN 3.83142
16 4W4S B29 4.21456
17 3G4Q MCH 4.79452
18 4OMJ 2TX 4.98084
19 2WTN FER 5.17928
20 4B7P 9UN 5.21739
21 2Q6B HR2 5.36398
22 5LIA 6XN 5.36398
23 3MKH FAD 5.36398
24 3GWL FAD 5.66038
25 4DS8 A8S 5.74713
26 3QP6 HL6 5.74713
27 2BCG GER 6.79612
28 5XNA SHV 7.97101
29 3QP8 HL0 8.15217
30 5TUX ECH 8.81226
31 3KA2 2NC 9.35961
32 4IAE 1DX 12.6984
33 3DZ6 PUT 13.4328
34 4MSG 2C6 13.8249
35 3EWK FAD 17.6211
36 6BOC EU7 40.7407
APoc FAQ
Feedback