Receptor
PDB id Resolution Class Description Source Keywords
2p7g 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE X-RAY STRUCTURE OF ESTROGEN RELATED RECEPTOR G IN COMPLEX WITH BISPHENOL A. HOMO SAPIENS THREE LAYERED ALPHA HELICAL SANDWICH HORMONE RECEPTOR
Ref.: STRUCTURAL DETERMINATION OF ESTROGEN-RELATED RECEPTOR GAMMA IN THE PRESENCE OF PHENOL DERIVATIVE COMPOUNDS. J.STEROID BIOCHEM.MOL.BIOL. V. 108 44 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2OH A:1;
Valid;
none;
Kd = 0.297 uM
228.286 C15 H16 O2 CC(C)...
NA A:500;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6K3N 1.97 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF HUMAN ESTROGEN-RELATED RECEPTOR GAMMA L BINDING DOMAIN COMPLEX WITH BPA-MONOF HOMO SAPIENS TRANSCRIPTION
Ref.: EVALUATION OF THE INFLUENCE OF HALOGENATION ON THE OF BISPHENOL A TO THE ESTROGEN-RELATED RECEPTOR GAM CHEM.RES.TOXICOL. V. 33 889 2020
Members (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 2ZAS ic50 = 13.9 nM 1OH C15 H16 O CC(C)(c1cc....
2 6I61 Kd = 569 nM H3W C16 H18 O2 CCC(C)(c1c....
3 6I66 Kd = 182.5 nM H4Q C10 H14 O CC[C@@H](C....
4 6I64 Kd = 48.7 nM H48 C14 H14 O2 CC(c1ccc(c....
5 2EWP ic50 = 0.079 uM TXF C27 H31 N O3 CN(C)CCOc1....
6 1S9P - DES C18 H20 O2 CC/C(=C(/C....
7 6I67 Kd = 201.4 nM H42 C10 H12 O c1cc2c(cc1....
8 2E2R Kd = 5.5 nM 2OH C15 H16 O2 CC(C)(c1cc....
9 2P7Z Kd = 0.262 uM OHT C26 H29 N O2 CC/C(=C(c1....
10 6I65 Kd = 390.4 nM H3Z C9 H12 O CC(C)c1ccc....
11 6I62 Kd = 157.3 nM 27N C14 H11 Cl3 O2 c1cc(ccc1C....
12 2GPU - OHT C26 H29 N O2 CC/C(=C(c1....
13 6I63 Kd = 98 nM 2OH C15 H16 O2 CC(C)(c1cc....
14 2P7A Kd = 0.788 uM 43M C7 H7 Cl O Cc1cc(ccc1....
15 2P7G Kd = 0.297 uM 2OH C15 H16 O2 CC(C)(c1cc....
16 6K3N ic50 = 5.3 nM CW6 C15 H15 F O2 CC(C)(c1cc....
17 1S9Q - OHT C26 H29 N O2 CC/C(=C(c1....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 2PJL ic50 = 190 nM 047 C23 H28 N2 Cc1ccc(cc1....
2 2ZAS ic50 = 13.9 nM 1OH C15 H16 O CC(C)(c1cc....
3 6I61 Kd = 569 nM H3W C16 H18 O2 CCC(C)(c1c....
4 6I66 Kd = 182.5 nM H4Q C10 H14 O CC[C@@H](C....
5 6I64 Kd = 48.7 nM H48 C14 H14 O2 CC(c1ccc(c....
6 2EWP ic50 = 0.079 uM TXF C27 H31 N O3 CN(C)CCOc1....
7 1S9P - DES C18 H20 O2 CC/C(=C(/C....
8 6I67 Kd = 201.4 nM H42 C10 H12 O c1cc2c(cc1....
9 2E2R Kd = 5.5 nM 2OH C15 H16 O2 CC(C)(c1cc....
10 2P7Z Kd = 0.262 uM OHT C26 H29 N O2 CC/C(=C(c1....
11 6I65 Kd = 390.4 nM H3Z C9 H12 O CC(C)c1ccc....
12 6I62 Kd = 157.3 nM 27N C14 H11 Cl3 O2 c1cc(ccc1C....
13 2GPU - OHT C26 H29 N O2 CC/C(=C(c1....
14 6I63 Kd = 98 nM 2OH C15 H16 O2 CC(C)(c1cc....
15 2P7A Kd = 0.788 uM 43M C7 H7 Cl O Cc1cc(ccc1....
16 2P7G Kd = 0.297 uM 2OH C15 H16 O2 CC(C)(c1cc....
17 6K3N ic50 = 5.3 nM CW6 C15 H15 F O2 CC(C)(c1cc....
18 1S9Q - OHT C26 H29 N O2 CC/C(=C(c1....
50% Homology Family (101)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 3ERT - OHT C26 H29 N O2 CC/C(=C(c1....
2 6WOK ic50 = 1.6 nM U6D C28 H33 F4 N3 O C[C@@H]1Cc....
3 1YIM ic50 = 1.5 nM CM4 C28 H31 N O4 C[C@@H]1c2....
4 6DF6 ic50 = 0.059 uM G8Y C29 H28 F N O5 c1cc(ccc1[....
5 5W9C - OHT C26 H29 N O2 CC/C(=C(c1....
6 1XP6 ic50 = 0.4 nM AIU C28 H31 N O4 S C[C@@H]1CN....
7 5FQT ic50 = 160 nM 7QN C23 H27 N O3 Cc1c(ccc2c....
8 4IW6 - 1GU C18 H15 F3 N2 O2 C=CCCn1c(c....
9 5FQV ic50 = 610 nM VQI C23 H27 N O3 Cc1cc2c(cc....
10 4IW8 - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
11 5FQR ic50 = 26 nM QHG C22 H25 N O3 CC(C)CN1CC....
12 6SBO - L5B C31 H30 Cl2 F N O3 c1cc(ccc1C....
13 2IOG ic50 = 8 nM IOG C33 H39 N3 O3 C[C@H](CCc....
14 1GWQ Kd = 76 nM LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
15 6DFN ic50 = 0.055 uM G91 C29 H28 F N O5 c1cc(ccc1[....
16 4IVW - 1GJ C21 H15 F3 N2 O2 c1ccc(cc1)....
17 5U2B - 6WV C24 H29 N O C[C@]12CC[....
18 4IUI - 1GQ C18 H17 F3 N2 O2 CCCCn1c2c(....
19 1XQC ic50 = 63 nM AEJ C29 H33 N3 O c1ccc(cc1)....
20 1UOM ic50 = 19 nM PTI C28 H32 N2 O2 c1ccc(cc1)....
21 1XP1 ic50 = 0.5 nM AIH C28 H31 N O4 S C[C@H]1CN(....
22 2QXS - RAL C28 H27 N O4 S c1cc(ccc1c....
23 6CHZ - F3D C31 H36 N4 O2 CC/C(=C(/c....
24 2Q70 Ki = 8.3 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
25 2R6W Ki = 0.44 nM LLB C29 H29 N O4 S CC1CCN(CC1....
26 2QE4 Ki = 11 nM JJ3 C20 H22 O4 COCc1cc(cc....
27 5AK2 ic50 = 0.0039 uM 85Z C26 H19 F O5 Cc1cc(ccc1....
28 1XP9 ic50 = 1.3 nM AIJ C27 H29 N O4 S C[C@@H](CO....
29 4IV4 - 1GS C18 H17 F3 N2 O2 CC(C)Cn1c(....
30 5UFW - 86V C29 H31 N O4 C[C@H]1CCN....
31 2IOK ic50 = 1 nM IOK C26 H26 N2 O2 C[C@H](CCc....
32 3OSA - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
33 5TN9 - 7EC C31 H32 Br N O6 S c1cc(ccc1C....
34 3UUC - 0D1 C14 H10 Cl2 O2 c1cc(ccc1C....
35 1GWR Kd = 250 nM ASN ALA LEU LEU ARG TYR LEU LEU ASP n/a n/a
36 4PP6 - LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
37 2OUZ - C3D C28 H31 N O2 c1ccc(cc1)....
38 3OS9 - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
39 1XPC ic50 = 1.7 nM AIT C27 H29 N O4 S C[C@H](COc....
40 6SQ0 ic50 = 0.00000001 M LRQ C27 H27 F3 N2 O2 CC(C)(CN1[....
41 2R6Y Ki = 0.32 nM LLC C27 H25 N O4 S c1cc(ccc1c....
42 4IU7 - 1GM C16 H13 F3 N2 O2 CCn1c(c2cc....
43 2POG Ki = 0.29 nM WST C18 H18 O3 c1cc(c2c(c....
44 5TNB - 7EB C28 H28 Br N O6 S CN(C)CCOc1....
45 1SJ0 ic50 = 0.8 nM E4D C27 H29 N O4 S c1cc(ccc1[....
46 5T92 ic50 = 16 nM 77W C25 H22 F N O3 C[C@]1(c2c....
47 5W9D - 9XY C25 H27 N O2 CC/C(=C(c1....
48 3DT3 - 369 C23 H18 O4 Cc1cc2cc(c....
49 5AAU ic50 = 13.8 uM XBR C20 H19 Cl N2 O2 c1ccc2c(c1....
50 6PET - G9J C22 H17 I O3 CC1=C([C@@....
51 6SUO ic50 = 0.00000001 M LVH C26 H27 F3 N2 O2 C[C@@H]1Cc....
52 5UFX - 86Y C29 H31 N O4 C[C@@H]1CC....
53 4IV2 - 1GR C18 H17 F3 N2 O2 CC(C)Cn1c2....
54 4IWC - 1GV C18 H16 O2 S Cc1cc(ccc1....
55 5FQP ic50 = 19 nM GQD C23 H27 N O3 C[C@@H]1Cc....
56 1YIN ic50 = 1.4 nM CM3 C29 H32 F N O4 C[C@@H]1c2....
57 4IVY - 1GT C18 H15 F3 N2 O2 C=CCCn1c2c....
58 2AYR Ki = 0.51 nM L4G C30 H31 N O5 S CS(=O)(=O)....
59 4IWF - 15Q C13 H9 Cl F N O3 c1cc(c(cc1....
60 5FQS ic50 = 44 nM J0W C23 H27 N O3 CC(C)CN1CC....
61 1QKT Kd = 0.92 nM EST C18 H24 O2 C[C@]12CC[....
62 6IAR - H8W C23 H27 N3 O2 CC(C)CN1CC....
63 5ACC ic50 = 0.676 nM KE9 C25 H25 F3 N2 O2 C[C@@H]1Cc....
64 1G5Y - REA C20 H28 O2 CC1=C(C(CC....
65 3PCU - LX8 C21 H24 O5 CC(=O)OC(C....
66 5MKJ - 4CU C21 H22 O4 CCCOc1ccc(....
67 1FBY Kd = 1.5 nM 9CR C20 H28 O2 CC1=C(C(CC....
68 4N5G ic50 = 14.5 uM K09 C23 H23 F N4 CC1=C(c2cc....
69 1HG4 - LPP C35 H69 O8 P CCCCCCCCCC....
70 1G2N - EPH C39 H68 N O8 P CCCC=CCC=C....
71 2PJL ic50 = 190 nM 047 C23 H28 N2 Cc1ccc(cc1....
72 2JJ3 Ki = 0.28 nM JJ3 C20 H22 O4 COCc1cc(cc....
73 2Z4B Ki = 0.44 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
74 5TOA - EST C18 H24 O2 C[C@]12CC[....
75 1QKM - GEN C15 H10 O5 c1cc(ccc1C....
76 2GIU ic50 = 1.5 nM FBR C17 H19 Br O2 CCCC[C@@]1....
77 1QKN - RAL C28 H27 N O4 S c1cc(ccc1c....
78 1U9E ic50 = 5.7 nM 397 C14 H10 O3 c1cc(ccc1c....
79 1U3Q ic50 = 3.5 nM 272 C13 H9 N O4 c1cc2c(cc1....
80 2I0G Ki = 0.19 nM I0G C18 H18 O3 c1cc(ccc1[....
81 1HJ1 - PMB C6 H5 Hg O3 S c1cc(ccc1S....
82 2FSZ - OHT C26 H29 N O2 CC/C(=C(c1....
83 2NV7 ic50 = 5 nM 555 C17 H13 N O2 c1ccc2c(c1....
84 3FS1 - MYR C14 H28 O2 CCCCCCCCCC....
85 2ZAS ic50 = 13.9 nM 1OH C15 H16 O CC(C)(c1cc....
86 6I61 Kd = 569 nM H3W C16 H18 O2 CCC(C)(c1c....
87 6I66 Kd = 182.5 nM H4Q C10 H14 O CC[C@@H](C....
88 6I64 Kd = 48.7 nM H48 C14 H14 O2 CC(c1ccc(c....
89 2EWP ic50 = 0.079 uM TXF C27 H31 N O3 CN(C)CCOc1....
90 1S9P - DES C18 H20 O2 CC/C(=C(/C....
91 6I67 Kd = 201.4 nM H42 C10 H12 O c1cc2c(cc1....
92 2E2R Kd = 5.5 nM 2OH C15 H16 O2 CC(C)(c1cc....
93 2P7Z Kd = 0.262 uM OHT C26 H29 N O2 CC/C(=C(c1....
94 6I65 Kd = 390.4 nM H3Z C9 H12 O CC(C)c1ccc....
95 6I62 Kd = 157.3 nM 27N C14 H11 Cl3 O2 c1cc(ccc1C....
96 2GPU - OHT C26 H29 N O2 CC/C(=C(c1....
97 6I63 Kd = 98 nM 2OH C15 H16 O2 CC(C)(c1cc....
98 2P7A Kd = 0.788 uM 43M C7 H7 Cl O Cc1cc(ccc1....
99 2P7G Kd = 0.297 uM 2OH C15 H16 O2 CC(C)(c1cc....
100 6K3N ic50 = 5.3 nM CW6 C15 H15 F O2 CC(C)(c1cc....
101 1S9Q - OHT C26 H29 N O2 CC/C(=C(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2OH; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 2OH 1 1
2 1OH 0.724138 0.9
3 CW6 0.555556 0.769231
4 H3W 0.483871 0.826087
5 0CZ 0.466667 0.653846
6 27L 0.454545 0.666667
7 HQE 0.409091 0.65
Similar Ligands (3D)
Ligand no: 1; Ligand: 2OH; Similar ligands found: 208
No: Ligand Similarity coefficient
1 6JD 0.9733
2 H48 0.9702
3 DBE 0.9597
4 GVQ 0.9551
5 SFY 0.9527
6 VJP 0.9503
7 4EU 0.9498
8 YTZ 0.9477
9 S46 0.9409
10 RV1 0.9401
11 0D1 0.9395
12 0QR 0.9392
13 22F 0.9388
14 CUT 0.9371
15 A8K 0.9359
16 08D 0.9328
17 27M 0.9315
18 0OY 0.9312
19 BZQ 0.9249
20 C6Z 0.9244
21 27N 0.9236
22 8OB 0.9235
23 8OE 0.9234
24 TBL 0.9216
25 B2K 0.9206
26 PZX 0.9194
27 J4K 0.9190
28 TQL 0.9172
29 6WT 0.9156
30 DCN 0.9146
31 HX8 0.9144
32 CUH 0.9144
33 BZM 0.9139
34 AXZ 0.9138
35 XDH 0.9138
36 DP4 0.9135
37 11X 0.9132
38 P3Z 0.9130
39 6WS 0.9127
40 OJD 0.9110
41 0OL 0.9106
42 2JX 0.9093
43 0UT 0.9089
44 S0F 0.9088
45 7Y3 0.9086
46 DI9 0.9076
47 TCL 0.9073
48 XI7 0.9073
49 5R8 0.9072
50 WDT 0.9068
51 PV2 0.9066
52 A08 0.9063
53 A7Q 0.9048
54 XDI 0.9046
55 M5B 0.9040
56 YIH 0.9035
57 5O5 0.9035
58 4FP 0.9022
59 FB4 0.9015
60 M2E 0.9014
61 MJ5 0.9001
62 62P 0.8999
63 CH8 0.8983
64 KYN 0.8978
65 PFT 0.8978
66 4MP 0.8977
67 FPL 0.8972
68 848 0.8970
69 EYY 0.8970
70 E9P 0.8967
71 Q8G 0.8961
72 STS 0.8952
73 3VW 0.8951
74 QTV 0.8949
75 2BI 0.8945
76 3W1 0.8939
77 WCU 0.8937
78 NAL 0.8935
79 MEX 0.8934
80 KPV 0.8934
81 FT1 0.8928
82 0OM 0.8921
83 DY8 0.8920
84 3IP 0.8897
85 1CM 0.8896
86 JF5 0.8887
87 FT2 0.8885
88 9ME 0.8884
89 96Z 0.8880
90 MYT 0.8879
91 G8V 0.8868
92 3IL 0.8865
93 NBB 0.8863
94 FT3 0.8860
95 9VZ 0.8860
96 0QA 0.8857
97 8PO 0.8852
98 BGK 0.8851
99 9JH 0.8850
100 LVP 0.8848
101 8PL 0.8842
102 1U7 0.8840
103 W1G 0.8834
104 EXG 0.8831
105 AX4 0.8826
106 AVO 0.8825
107 F91 0.8823
108 HLP 0.8823
109 B5A 0.8817
110 N2Y 0.8817
111 2HI 0.8813
112 SOJ 0.8812
113 L12 0.8812
114 QTG 0.8807
115 78U 0.8804
116 R7T 0.8802
117 DTR 0.8799
118 JA3 0.8798
119 YUG 0.8796
120 AUV 0.8792
121 RE4 0.8792
122 AVA 0.8789
123 LJ4 0.8788
124 5AD 0.8785
125 9VQ 0.8783
126 K48 0.8780
127 TRP 0.8779
128 3QO 0.8778
129 87L 0.8777
130 VIB 0.8771
131 D4G 0.8767
132 YKN 0.8762
133 M5E 0.8757
134 AX8 0.8744
135 WVV 0.8742
136 5C1 0.8741
137 KP2 0.8740
138 CC5 0.8734
139 ISC 0.8734
140 QTS 0.8734
141 JOT 0.8733
142 D8Y 0.8730
143 D1G 0.8727
144 TCC 0.8726
145 LFQ 0.8719
146 PV1 0.8716
147 TYP 0.8708
148 MQS 0.8702
149 JE7 0.8702
150 6SY 0.8697
151 L1T 0.8695
152 4WF 0.8685
153 69K 0.8683
154 PYU 0.8682
155 S7G 0.8681
156 4NR 0.8680
157 TI7 0.8678
158 RNK 0.8675
159 J47 0.8674
160 0OP 0.8671
161 IT5 0.8670
162 IQQ 0.8667
163 AJ1 0.8667
164 FNA 0.8664
165 ISJ 0.8662
166 92Y 0.8660
167 7VF 0.8657
168 1FE 0.8654
169 PW1 0.8652
170 36M 0.8652
171 JSX 0.8648
172 S1D 0.8647
173 5R9 0.8646
174 F0C 0.8645
175 68B 0.8644
176 D2S 0.8644
177 BIE 0.8642
178 8CC 0.8641
179 5FL 0.8640
180 SNJ 0.8637
181 IM4 0.8636
182 CUQ 0.8623
183 NWD 0.8618
184 X6P 0.8617
185 IWH 0.8614
186 PV8 0.8612
187 URI 0.8612
188 22L 0.8611
189 IQW 0.8610
190 47V 0.8604
191 ALA GLN 0.8602
192 Q0K 0.8601
193 AED 0.8599
194 YIE 0.8592
195 BC3 0.8588
196 43F 0.8584
197 1ER 0.8583
198 HPF 0.8582
199 9W5 0.8578
200 4KN 0.8575
201 L5D 0.8572
202 5F8 0.8571
203 NPG 0.8565
204 DA3 0.8560
205 XYS XYS 0.8547
206 NWL 0.8546
207 FCD 0.8534
208 GNR 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6K3N; Ligand: CW6; Similar sites found with APoc: 26
This union binding pocket(no: 1) in the query (biounit: 6k3n.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 5HCV 60R 34.3612
2 2A3I C0R 34.3612
3 5HCV 60R 34.3612
4 5HCV 60R 34.3612
5 5L7G 6QE 34.8018
6 4UDB CV7 34.8018
7 6GGG EYN 34.8018
8 1M2Z DEX 37.0044
9 1M2Z DEX 37.0044
10 4LSJ LSJ 37.4449
11 4LSJ LSJ 37.4449
12 3RY9 1CA 37.4449
13 3RY9 1CA 37.4449
14 2Q1H AS4 37.8855
15 4OAR 2S0 38.326
16 3GN8 DEX 38.7665
17 3GN8 DEX 38.7665
18 6W9K TUA 38.7665
19 5UFS 1TA 38.7665
20 5UFS 1TA 38.7665
21 6NWK DEX 39.2071
22 4P6X HCY 42.8571
23 4P6X HCY 42.8571
24 4P6X HCY 42.8571
25 4P6X HCY 42.8571
26 4P6X HCY 42.8571
27 4E2J MOF 50
28 4E2J MOF 50
29 4P6W MOF 50
Pocket No.: 2; Query (leader) PDB : 6K3N; Ligand: CW6; 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: 6k3n.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
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