Receptor
PDB id Resolution Class Description Source Keywords
6I64 1.91 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF HUMAN ERRG LBD IN COMPLEX WITH BISPHENO HOMO SAPIENS TRANSCRIPTION FACTOR NUCLEAR RECEPTOR ENDOCRINE DISRUPTOR NPROTEIN
Ref.: INSIGHTS INTO THE ACTIVATION MECHANISM OF HUMAN ESTROGEN-RELATED RECEPTOR GAMMA BY ENVIRONMENTAL EN DISRUPTORS. CELL.MOL.LIFE SCI. V. 76 4769 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
H48 A:501;
 Valid;
 none;
 Kd = 48.7 nM
214.26 C14 H14 O2 CC(c1...
GOL A:502;
A:503;
A:504;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
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: H48; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 H48 1 1
2 H3Z 0.576923 0.666667
3 H4Q 0.483871 0.6
4 HXS 0.466667 0.761905
5 HQE 0.409091 0.8125
6 27N 0.40625 0.681818
Similar Ligands (3D)
Ligand no: 1; Ligand: H48; Similar ligands found: 174
No: Ligand Similarity coefficient
1 2OH 0.9702
2 DBE 0.9567
3 4EU 0.9557
4 22F 0.9555
5 0OY 0.9532
6 H3W 0.9529
7 CW6 0.9520
8 S46 0.9501
9 1OH 0.9493
10 0D1 0.9472
11 A8K 0.9453
12 BZQ 0.9445
13 GVQ 0.9442
14 C6Z 0.9442
15 8OE 0.9431
16 8OB 0.9423
17 DCN 0.9418
18 27M 0.9393
19 6JD 0.9386
20 TPM 0.9373
21 11X 0.9351
22 S0F 0.9344
23 0OL 0.9334
24 A7Q 0.9325
25 ENG 0.9302
26 TQL 0.9272
27 6WS 0.9271
28 SFY 0.9266
29 848 0.9243
30 VJP 0.9236
31 3VW 0.9225
32 RV1 0.9212
33 FPL 0.9194
34 A08 0.9193
35 XI7 0.9187
36 MJ5 0.9185
37 FB4 0.9181
38 TCL 0.9180
39 4FP 0.9168
40 HX8 0.9164
41 YTZ 0.9161
42 M2E 0.9147
43 LL2 0.9145
44 2J5 0.9145
45 N2Y 0.9140
46 0QR 0.9122
47 9JH 0.9112
48 3QO 0.9106
49 G8V 0.9104
50 CUT 0.9100
51 OJD 0.9098
52 J4K 0.9096
53 08D 0.9090
54 SOJ 0.9088
55 KYN 0.9081
56 CH8 0.9076
57 FT1 0.9075
58 3IP 0.9072
59 BZM 0.9061
60 4MP 0.9057
61 AVA 0.9052
62 9VQ 0.9049
63 YIE 0.9044
64 M5B 0.9042
65 VIB 0.9036
66 R7T 0.9033
67 TRP 0.9029
68 D4G 0.9016
69 E9P 0.9009
70 96Z 0.9004
71 NAL 0.9001
72 FT3 0.9000
73 FT2 0.8999
74 78U 0.8998
75 2JX 0.8987
76 BGK 0.8979
77 HLP 0.8969
78 HXY 0.8966
79 6WT 0.8958
80 A6H 0.8949
81 GNW 0.8945
82 PFT 0.8944
83 5O5 0.8933
84 PV2 0.8933
85 YIH 0.8933
86 36M 0.8932
87 9AG 0.8931
88 EXG 0.8929
89 RE4 0.8928
90 3W1 0.8925
91 DP4 0.8923
92 D1G 0.8921
93 JF5 0.8918
94 LVP 0.8918
95 AX4 0.8913
96 0OM 0.8909
97 PZX 0.8905
98 B5A 0.8902
99 KPV 0.8899
100 AUV 0.8898
101 S1D 0.8887
102 CUH 0.8885
103 0QA 0.8872
104 WVV 0.8871
105 QTV 0.8871
106 7Y3 0.8868
107 0OP 0.8859
108 WCU 0.8852
109 D8Y 0.8850
110 XDH 0.8847
111 L12 0.8845
112 TCC 0.8844
113 IT5 0.8842
114 4WF 0.8831
115 N9J 0.8807
116 JA3 0.8803
117 CUQ 0.8801
118 69K 0.8785
119 1HR 0.8785
120 XYS XYS 0.8783
121 56D 0.8775
122 Q9P 0.8766
123 DTR 0.8762
124 50Q 0.8756
125 EYY 0.8751
126 LJ4 0.8751
127 AX5 0.8746
128 X6P 0.8733
129 N1E 0.8733
130 3IL 0.8731
131 DBS 0.8730
132 B2K 0.8728
133 TYR 0.8715
134 F91 0.8713
135 7VY 0.8712
136 F63 0.8712
137 ENO 0.8712
138 HA6 0.8709
139 D2G 0.8702
140 1YO 0.8701
141 XDI 0.8698
142 9VZ 0.8698
143 PV4 0.8697
144 12R 0.8690
145 J47 0.8683
146 K80 0.8681
147 EGV 0.8674
148 S7G 0.8673
149 1U7 0.8673
150 QTJ 0.8671
151 DUR 0.8668
152 I2E 0.8664
153 R9V 0.8656
154 2HI 0.8655
155 TOH 0.8646
156 EYV 0.8646
157 P2L 0.8644
158 AX8 0.8644
159 0QX 0.8637
160 1CM 0.8634
161 43F 0.8628
162 NBB 0.8626
163 ISC 0.8600
164 IM4 0.8599
165 BC3 0.8595
166 1BN 0.8595
167 3KJ 0.8584
168 5NR 0.8582
169 1SF 0.8552
170 QTS 0.8545
171 27L 0.8540
172 UMP 0.8533
173 CWP 0.8518
174 TLE 0.8516
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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