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Receptor
PDB id Resolution Class Description Source Keywords
2R40 2.4 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF 20E BOUND ECR/USP HELIOTHIS VIRESCENS NUCLEAR RECEPTOR LIGAND-BINDING DOMAIN ANTI-PARALLEL ALPHA-SANDWICH ECDYSONE RECEPTOR ECR GENE REGULATION
Ref.: CRITICAL ROLE OF DESOLVATION IN THE BINDING OF 20-HYDROXYECDYSONE TO THE ECDYSONE RECEPTOR J.BIOL.CHEM. V. 282 32924 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
20E D:9001;
Valid;
none;
submit data
480.634 C27 H44 O7 C[C@]...
EPH A:600;
Valid;
none;
submit data
709.933 C39 H68 N O8 P CCCC=...
FLC D:9400;
Invalid;
none;
submit data
189.1 C6 H5 O7 C(C(=...
GOL D:9500;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 D:1327;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2R40 2.4 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF 20E BOUND ECR/USP HELIOTHIS VIRESCENS NUCLEAR RECEPTOR LIGAND-BINDING DOMAIN ANTI-PARALLEL ALPHA-SANDWICH ECDYSONE RECEPTOR ECR GENE REGULATION
Ref.: CRITICAL ROLE OF DESOLVATION IN THE BINDING OF 20-HYDROXYECDYSONE TO THE ECDYSONE RECEPTOR J.BIOL.CHEM. V. 282 32924 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 2R40 - EPH C39 H68 N O8 P CCCC=CCC=C....
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 2R40 - EPH C39 H68 N O8 P CCCC=CCC=C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 3FC6 - REA C20 H28 O2 CC1=C(C(CC....
2 3FAL ic50 = 165 nM LO2 C22 H24 Cl F6 N O3 CCCC[N@](C....
3 2R40 - EPH C39 H68 N O8 P CCCC=CCC=C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 20E; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 20E 1 1
Ligand no: 2; Ligand: EPH; Similar ligands found: 77
No: Ligand ECFP6 Tc MDL keys Tc
1 EPH 1 1
2 GP7 0.847059 1
3 L9Q 0.752941 1
4 LOP 0.752941 1
5 6OU 0.752941 1
6 PEK 0.741573 1
7 ZPE 0.715909 1
8 PSC 0.673684 0.79661
9 8PE 0.647059 0.980769
10 PEV 0.647059 0.980769
11 PTY 0.647059 0.980769
12 PEH 0.647059 0.980769
13 PEF 0.647059 0.980769
14 9PE 0.639535 0.980769
15 PCW 0.634409 0.79661
16 P50 0.610526 0.924528
17 D3D 0.595745 0.830189
18 PGW 0.595745 0.830189
19 PGV 0.589474 0.830189
20 DR9 0.589474 0.830189
21 P6L 0.583333 0.830189
22 DLP 0.58 0.728814
23 OZ2 0.57732 0.830189
24 D21 0.566667 0.792453
25 T7X 0.563107 0.711864
26 B7N 0.555556 0.711864
27 PLD 0.537634 0.779661
28 HGX 0.537634 0.779661
29 PC7 0.537634 0.779661
30 HGP 0.537634 0.779661
31 6PL 0.537634 0.779661
32 LIO 0.537634 0.779661
33 PEE 0.532609 0.962264
34 POV 0.53 0.728814
35 L9R 0.53 0.728814
36 PIE 0.519608 0.666667
37 XP5 0.516129 0.779661
38 CD4 0.51087 0.807692
39 P5S 0.505263 0.888889
40 P3A 0.504854 0.796296
41 LHG 0.5 0.811321
42 PGT 0.5 0.811321
43 PCK 0.480769 0.741935
44 CN3 0.47 0.807692
45 6PH 0.466667 0.773585
46 LPP 0.466667 0.773585
47 3PH 0.466667 0.773585
48 F57 0.466667 0.773585
49 7PH 0.466667 0.773585
50 PII 0.464646 0.694915
51 3PE 0.463918 0.867925
52 PSF 0.463158 0.888889
53 PX8 0.461538 0.754717
54 7P9 0.461538 0.773585
55 PX2 0.461538 0.754717
56 44G 0.457447 0.811321
57 PIZ 0.451923 0.694915
58 42H 0.45098 0.830508
59 CN6 0.45 0.807692
60 PGK 0.447619 0.767857
61 PD7 0.444444 0.773585
62 CDL 0.443299 0.735849
63 IP9 0.442308 0.694915
64 MC3 0.44 0.711864
65 PC1 0.44 0.711864
66 PCF 0.44 0.711864
67 DGG 0.435185 0.767857
68 PIF 0.427184 0.683333
69 S12 0.427184 0.888889
70 M7U 0.424242 0.773585
71 44E 0.422222 0.773585
72 8ND 0.419355 0.716981
73 PDK 0.418803 0.819672
74 NKP 0.416667 0.792453
75 52N 0.415094 0.683333
76 PIO 0.415094 0.683333
77 AGA 0.401961 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2R40; Ligand: EPH; Similar sites found with APoc: 242
This union binding pocket(no: 1) in the query (biounit: 2r40.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 1UO5 PIH None
3 5HZ9 5M8 None
4 3WBG 2AN 1.30719
5 2GWH PCI 1.90114
6 2VWA PTY 1.9802
7 5XNA SHV 2.17391
8 4BVM PLM 2.25564
9 4BVM VCA 2.25564
10 1OW4 2AN 2.32558
11 3G58 988 2.63158
12 5MPT SAH 2.6616
13 5DG2 GAL GLC 2.96296
14 2FDW D3G 3.04183
15 1SZO CAX 3.11284
16 4O4Z N2O 3.24675
17 1BWO LPC 3.33333
18 3RV5 DXC 3.37079
19 2NW9 FT6 3.38346
20 2QUN FUD 3.38346
21 5KJW 53C 3.38346
22 5DQW ADP 3.38346
23 2XZ9 PYR 3.42205
24 3LXI CAM 3.42205
25 1BRW URA 3.42205
26 3R9V DXC 3.42205
27 5F8F SFG 3.44828
28 1Q6I FK5 3.57143
29 6A0S NDP 3.61446
30 2HHP FLC 3.7594
31 3R7F CP 3.7594
32 2BP1 FLC 3.80228
33 1NJJ GET 3.80228
34 1ZPD CIT 3.80228
35 4WGF HX2 3.90244
36 1J78 OLA 3.93013
37 2JAP J01 4.04858
38 6BYF CIT 4.11765
39 6CGN DA 4.13534
40 5IHE D5M 4.13534
41 5GSN NAP 4.13534
42 1TZD ADP 4.13534
43 2BO4 FLC 4.13534
44 5MHB PBG 4.13534
45 4LAX FK5 4.13534
46 3NJQ NJQ 4.14508
47 2OWZ CIT 4.18251
48 2D5X L35 4.25532
49 4GAH 0ET 4.30622
50 1FX8 BOG 4.51128
51 3TKY N7I 4.51128
52 4LIK CIT 4.51128
53 3W5N RAM 4.56274
54 5A96 GTP 4.56274
55 1W2D ADP 4.56274
56 6CB2 OLC 4.56274
57 3MA0 XYP 4.56274
58 3P9T TCL 4.56621
59 2WG9 OCA 4.61538
60 4QM9 CYS 4.62428
61 3IX9 MTX 4.73684
62 5CXI 5TW 4.92611
63 4XCZ T3Q 4.94297
64 1P9B HDA 4.94297
65 5B25 4QJ 4.94297
66 5N26 CPT 4.94506
67 5N7O 69Y 4.97738
68 5XJD 87L 5
69 3I6B KDO 5
70 3NMV PYV 5.05618
71 5A4W QCT 5.18868
72 3O01 DXC 5.26316
73 2OZ5 7XY 5.26316
74 3W54 RNB 5.26316
75 3V78 ET 5.28846
76 1O6U PLM 5.32319
77 2VDY HCY 5.32319
78 5KOD IAC 5.32319
79 3AQA BYH 5.46875
80 3TDC 0EU 5.6391
81 2NSX IFM 5.6391
82 3OGN 3OG 5.64516
83 1R6N 434 5.6872
84 3ROE THM 5.70342
85 3K8D KDO 5.70342
86 1QFT HSM 5.71429
87 3WW2 LPK 5.85938
88 3WW2 SF6 5.85938
89 3KP6 SAL 5.96026
90 5BVT PAM 5.97015
91 3B6C SDN 5.98291
92 4EIL FOL 6.01504
93 5J32 IPM 6.08365
94 4IA6 EIC 6.08365
95 2BCG GER 6.08365
96 1VAY AZA 6.08365
97 3WXL ADP 6.08365
98 2YFB SIN 6.20155
99 3OID TCL 6.20155
100 4G86 BNT 6.39098
101 3X27 TRP 6.46388
102 4XCP PLM 6.47059
103 3MPB FRU 6.50407
104 5KBE IPH 6.55022
105 5U83 ZN8 6.60377
106 1GEG GLC 6.64062
107 3N9O OGA 6.76692
108 3N9Q OGA 6.76692
109 3HYW DCQ 6.76692
110 2YVE MBT 6.76692
111 2YLD CMO 7.08661
112 3A16 PXO 7.14286
113 6BVK EAV 7.18563
114 6BVI EC4 7.18563
115 6BVL EBY 7.18563
116 3LN9 FLC 7.19424
117 2Z77 NCA 7.19424
118 5UGW GSH 7.22433
119 4B7H NDP 7.22433
120 1Q19 SSC 7.22433
121 4WOH 4NP 7.22892
122 1V7Z CRN 7.30769
123 3G5N PB2 7.5188
124 3TTY GLA 7.5188
125 5UC9 MYR 7.60456
126 1XPJ TLA 7.93651
127 5CHR 4NC 8.0292
128 2QZT PLM 8.10811
129 4DS8 A8S 8.27068
130 4MA6 28E 8.28025
131 5DZ2 212 8.36502
132 5E5U MLI 8.54271
133 1ZZ7 S0H 8.58586
134 5E58 CPZ 8.64662
135 3JRS A8S 8.65385
136 5UIJ TYD 8.74525
137 4UBS DIF 8.74525
138 3KDJ A8S 8.91089
139 3LGG CFE 9.02256
140 1YRX FMN 9.09091
141 5CQG 55C 9.12547
142 5OSW AE4 9.5057
143 5OSW DIU 9.5057
144 3CV2 OXL 9.5057
145 2QM9 TDZ 9.67742
146 43CA NPO 9.73451
147 4V3I ASP LEU THR ARG PRO 9.77444
148 3SQP 3J8 9.77444
149 5MWE TCE 9.87654
150 1ITW ICT 9.88593
151 2Q8G AZX 10.1504
152 1ZED PNP 10.1504
153 1UOU CMU 10.2662
154 5DCH 1YO 10.4167
155 1A05 IPM 10.5263
156 2XXP DSL 10.5263
157 6GMN F4E 10.5769
158 3QP4 HL0 10.989
159 1TW4 CHD 11.2
160 5UXM TRP 11.2782
161 5EXK 5AD 11.2782
162 4D4U FUC NDG GAL FUC 11.4068
163 2GBB CIT 11.5385
164 4WUJ FMN 11.5646
165 4QGE 35O 11.6541
166 2IF8 ADP 11.7871
167 3KB9 BTM 11.7871
168 4IHQ ADP 12.0301
169 1OHE ACE ALA SEP PRO 12.5475
170 5URY PAM 13.0137
171 3EM0 CHD 13.0435
172 2ALG HP6 13.0435
173 2ALG DAO 13.0435
174 1UJ5 5RP 13.2159
175 4REI 3MV 13.245
176 1N13 AG2 13.2743
177 2QQC AG2 13.3929
178 2QQD AG2 13.3929
179 1Y9Q MED 13.5417
180 1Z0N BCD 13.5417
181 1MDC PLM 13.6364
182 3STD MQ0 13.6882
183 5W7B MYR 13.7441
184 6BR8 PGV 13.8889
185 6BR8 6OU 13.8889
186 6F9G PUT 14.0684
187 5V4R MGT 14.1975
188 1T0S BML 14.6617
189 5ZCO CHD 15.2542
190 5W97 CHD 15.2542
191 5Z84 CHD 15.2542
192 5B09 4MX 15.3846
193 6CGZ HL6 15.7895
194 1DMH LIO 15.9696
195 4RYV ZEA 16.129
196 2XN3 ID8 17.5
197 5L8N 6RQ 17.9688
198 5X3R 7Y3 18.5366
199 3KO0 TFP 18.8119
200 3KPE TM3 20.5128
201 4OGQ 1O2 20.6897
202 5C9J DAO 21.2121
203 5HUA FK5 23.4783
204 5XSS XYP 24.3346
205 1L0I PSR 26.9231
206 5NNT DPV 27.027
207 4I90 CHT 27.0677
208 5HCV 60R 33.0739
209 2A3I C0R 33.5968
210 3BQD DAY 34.1176
211 3ET1 ET1 35.3383
212 6AD9 KK4 35.3383
213 3KDU NKS 35.3383
214 2HFP NSI 35.3383
215 2PRG BRL 35.3383
216 1YYE 196 35.7414
217 1U3R 338 35.7414
218 2BJ4 OHT 36.1217
219 2I0G I0G 36.1217
220 2QE4 JJ3 36.1217
221 2Y69 CHD 36.25
222 1NRL SRL 36.8421
223 1M13 HYF 36.8421
224 5A86 D7E 36.8421
225 4DM8 REA 41.1985
226 2QZO KN1 41.4729
227 2QA8 GEN 41.4729
228 5AAV GW5 42.0635
229 3UUD EST 42.6295
230 3UU7 2OH 42.6295
231 3UUA 0CZ 42.6295
232 1YOK P6L 44.1406
233 1YUC EPH 44.3137
234 2E2R 2OH 44.6721
235 1FCZ 156 44.6809
236 1YMT DR9 44.7154
237 5ICK FEZ 45.1128
238 1ZDU P3A 46.1224
239 5UNJ RJW 46.1224
240 4QJR PIZ 48.5714
241 1YP0 PEF 49.3724
242 1ZDT PEF 49.3776
Pocket No.: 2; Query (leader) PDB : 2R40; Ligand: 20E; Similar sites found with APoc: 183
This union binding pocket(no: 2) in the query (biounit: 2r40.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 1UO5 PIH None
3 3JQM GTP 1.27389
4 4ORM 2V6 2.63158
5 4ORM FMN 2.63158
6 4ORM ORO 2.63158
7 3AI3 SOE 2.6616
8 4N14 WR7 2.6616
9 6B9T 2HE 2.6616
10 1RYO OXL 3.00752
11 5W8X UDP 3.04183
12 5LUN ARG 3.04183
13 1XX4 BAM 3.06513
14 1MID LAP 3.2967
15 1BWO LPC 3.33333
16 3RV5 DXC 3.37079
17 5FPN KYD 3.38346
18 3HP9 CF1 3.38346
19 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.42205
20 6MVU K4V 3.42205
21 3GFZ FMN 3.42205
22 6A0S NDP 3.61446
23 4RW3 TDA 3.64238
24 4RW3 PLM 3.64238
25 4RW3 IPD 3.64238
26 2HHP FLC 3.7594
27 3NB0 G6P 3.7594
28 5B0I BOG 3.80228
29 2BP1 FLC 3.80228
30 3LE7 ADE 3.83142
31 2AF6 BRU 3.87597
32 4WGF HX2 3.90244
33 3THR C2F 4.18251
34 2OWZ CIT 4.18251
35 4G2R H1L 4.18251
36 1J71 THR ILE THR SER 4.18251
37 2Q6B HR2 4.51128
38 3A06 NDP 4.51128
39 6CB2 OLC 4.56274
40 3W5N RAM 4.56274
41 3IX9 MTX 4.73684
42 3G4Q MCH 4.79452
43 3RMK BML 4.81928
44 4MRP GSH 4.88722
45 1TV5 N8E 4.88722
46 3AQT RCO 4.89796
47 5CXI 5TW 4.92611
48 5N26 CPT 4.94506
49 4OWK NGA 5.07246
50 3O01 DXC 5.26316
51 3W54 RNB 5.26316
52 2OZ5 7XY 5.26316
53 3ZQE DXC 5.26316
54 4X8D AVI 5.26316
55 1OIJ AKG 5.26316
56 4OPC PGT 5.32319
57 4OPC FDA 5.32319
58 3KP6 SAL 5.96026
59 3B6C SDN 5.98291
60 1VRP IOM 6.01504
61 1YC4 43P 6.06061
62 2BCG GER 6.08365
63 3BKR PLM 6.34921
64 4G86 BNT 6.39098
65 1FUI FOC 6.39098
66 5CGM MAL 6.39098
67 4UCC ZKW 6.43777
68 5TUX ECH 6.50155
69 4A7W GTP 6.66667
70 2VPY PCI 6.66667
71 2YVE MBT 6.76692
72 3IA4 MTX 6.79012
73 2C3Q GTX 6.88259
74 2YLD CMO 7.08661
75 1HFU NAG NDG 7.14286
76 6D5V FVY 7.18563
77 6D5J FV4 7.18563
78 6D5L FW7 7.18563
79 4ZBR NPS 7.22433
80 5NCB JZ3 7.22433
81 2WR1 NAG 7.22433
82 3HQ9 OXL 7.5188
83 3TL1 JRO 7.54717
84 5UI2 EQ3 7.60456
85 4CCW VKC 7.60456
86 1XVB 3BR 8.23529
87 5VLQ ANP 8.36502
88 5E58 CPZ 8.64662
89 3B99 U51 8.64662
90 6MJ7 ARG 9.09091
91 3B6R CRN 9.12547
92 2BHW NEX 9.12547
93 5HGR 45D 9.3985
94 5OSW DIU 9.5057
95 4OUJ LBT 9.5057
96 6B9R 2HE 9.5057
97 2OUA AES 9.57447
98 5DEQ ARA 9.64912
99 4V3I ASP LEU THR ARG PRO 9.77444
100 5NM7 GLY 9.77444
101 5MWE TCE 9.87654
102 5CX6 CDP 9.88593
103 3NV6 CAM 10.1504
104 4LHD GLY 10.2662
105 6GMN F4E 10.5769
106 5OCA 9QZ 10.5991
107 3CYI ATP 10.9091
108 5Y02 HBX 11.215
109 2GBB CIT 11.5385
110 3GYT DL4 11.7871
111 3ANY 2A3 12.0301
112 3UP3 XCA 12.7572
113 4V1F BQ1 13.9535
114 5YW5 ADE 13.9665
115 1DTL BEP 14.2857
116 1T0S BML 14.6617
117 5Z84 CHD 15.2542
118 5ZCO CHD 15.2542
119 5W97 CHD 15.2542
120 4LO2 GAL BGC 15.7895
121 6CGZ HL6 15.7895
122 1ECM TSA 16.5138
123 4C1M NIH 17.5926
124 6DIO CIT 17.8707
125 2WDQ CBE 18.0672
126 1X0P FAD 18.1818
127 5X3R 7Y3 18.5366
128 3KO0 TFP 18.8119
129 1X8D RNS 19.2308
130 3DBX PLM 21.2121
131 4YMU ARG 21.25
132 1L0I PSR 26.9231
133 5X8Q 82R 27.3764
134 5NI5 8YB 28.1369
135 4WPF 3SN 28.1369
136 5HCV 60R 33.0739
137 2A3I C0R 33.5968
138 1N4H REA 33.9768
139 3BQD DAY 34.1176
140 2P4Y C03 35.3383
141 3T03 3T0 35.3383
142 3G9E RO7 35.3383
143 3KDU NKS 35.3383
144 3GZ9 D32 35.3383
145 6AD9 KK4 35.3383
146 2PRG BRL 35.3383
147 3ET1 ET1 35.3383
148 4HEE 14R 35.3383
149 3ET3 ET1 35.3383
150 1U3R 338 35.7414
151 1YYE 196 35.7414
152 1NQ7 ARL 36.0656
153 2BJ4 OHT 36.1217
154 2QE4 JJ3 36.1217
155 2I0G I0G 36.1217
156 2Y69 CHD 36.25
157 1NRL SRL 36.8421
158 1M13 HYF 36.8421
159 2LBD REA 39.4737
160 3KMR EQN 40.9774
161 4DM8 REA 41.1985
162 1XAP TTB 41.1985
163 2QZO KN1 41.4729
164 2QA8 GEN 41.4729
165 5AAV GW5 42.0635
166 3UUD EST 42.6295
167 3UU7 2OH 42.6295
168 3UUA 0CZ 42.6295
169 1N83 CLR 43.985
170 1YOK P6L 44.1406
171 3OKI OKI 44.3609
172 2E2R 2OH 44.6721
173 1FCZ 156 44.6809
174 1YMT DR9 44.7154
175 4OIV XX9 44.7368
176 5ICK FEZ 45.1128
177 3RUU 37G 45.1128
178 3BEJ MUF 45.1128
179 3DCT 064 45.1128
180 5UNJ RJW 46.1224
181 1DB1 VDX 47.1042
182 4QJR PIZ 48.5714
183 1ZDT PEF 49.3776
Pocket No.: 3; Query (leader) PDB : 2R40; Ligand: EPH; Similar sites found with APoc: 19
This union binding pocket(no: 3) in the query (biounit: 2r40.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 4OIC A8S 2.99786
2 1XMY ROL 3.38346
3 1ONI BEZ 4.34783
4 4GA6 AMP 4.51128
5 3ZQE DXC 5.26316
6 4YUS FMN 5.6391
7 4WQ2 3SU 6.35838
8 3WUR O4B 6.43275
9 3N9P OGA 6.76692
10 6GG9 FMN 6.79012
11 4TQK NAG 7.22433
12 2ZFZ ARG 7.59494
13 4BG4 ARG 9.02256
14 1OS7 AKG 10.9023
15 1MT1 AG2 12.3894
16 4URG C2E 13.7725
17 2P4Y C03 35.3383
18 2LBD REA 39.4737
19 1XAP TTB 41.1985
Pocket No.: 4; Query (leader) PDB : 2R40; Ligand: EPH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2r40.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2R40; Ligand: 20E; Similar sites found with APoc: 3
This union binding pocket(no: 5) in the query (biounit: 2r40.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 2X5D PLP 5.32319
2 3MN5 LAB 10.5263
3 5C9J DAO 21.2121
Pocket No.: 6; Query (leader) PDB : 2R40; Ligand: 20E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2r40.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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