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Receptor
PDB id Resolution Class Description Source Keywords
4MG9 2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH BUTYLP HOMO SAPIENS LIGAND-BINDING DOMAIN OF NUCLEAR HORMONE RECEPTOR HORMONE R
Ref.: STRUCTURAL AND FUNCTIONAL PROFILING OF ENVIRONMENTA FOR ESTROGEN RECEPTORS. ENVIRON.HEALTH PERSPECT. V. 122 1306 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
27K A:601;
B:601;
Valid;
Valid;
none;
none;
submit data
194.227 C11 H14 O3 CCCCO...
GOL A:602;
B:602;
Invalid;
Invalid;
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
4MG9 2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH BUTYLP HOMO SAPIENS LIGAND-BINDING DOMAIN OF NUCLEAR HORMONE RECEPTOR HORMONE R
Ref.: STRUCTURAL AND FUNCTIONAL PROFILING OF ENVIRONMENTA FOR ESTROGEN RECEPTORS. ENVIRON.HEALTH PERSPECT. V. 122 1306 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 4MG9 - 27K C11 H14 O3 CCCCOC(=O)....
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 4MG9 - 27K C11 H14 O3 CCCCOC(=O)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 4MG9 - 27K C11 H14 O3 CCCCOC(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 27K; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 27K 1 1
2 36M 0.725 0.923077
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MG9; Ligand: 27K; Similar sites found with APoc: 180
This union binding pocket(no: 1) in the query (biounit: 4mg9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 5ET3 60C None
3 4WG0 CHD None
4 1BWO LPC None
5 3RET PYR None
6 3RET SAL None
7 4RHP PEF None
8 2ZFZ ARG None
9 2CIX CEJ 0.784314
10 4XVX P33 FDA 1.17647
11 3WCA FPS 1.56863
12 5CSD ACD 1.88679
13 2Z6D FMN 2.30769
14 1Q7E MET 2.35294
15 6CB2 OLC 2.35294
16 5KOR GDP 2.35294
17 4P42 PEE 2.35294
18 3KXC PLM 2.53165
19 1QIN GIP 2.73224
20 1MUU NAD 2.7451
21 3KJD 78P 2.7451
22 4B1V LAB 2.7451
23 6A0S NDP 3.13725
24 5IKH 6BW 3.13725
25 5G61 FNY 3.13725
26 2YLD CMO 3.14961
27 5X13 HC4 3.19149
28 2JAP J01 3.23887
29 5WZU 7W3 3.25203
30 4WQ2 3SU 3.46821
31 5B0I BOG 3.49854
32 4MRP GSH 3.52941
33 2OBD PCW 3.52941
34 3QM1 ZYC 3.52941
35 1EM6 NBG 3.52941
36 5Z1N PEF 3.57143
37 2QZT PLM 3.6036
38 1EWF PC1 3.92157
39 3GFZ FMN 3.92157
40 3CB2 GDP 3.92157
41 4GBD MCF 3.92157
42 3OJO NAD 3.92157
43 3LLI FAD 3.92157
44 3L9R L9Q 4.08163
45 3L9R L9R 4.08163
46 3NV6 CAM 4.31373
47 2Q2Y MKR 4.31373
48 4ZXF 4S7 4.31373
49 4KWD JF2 4.31373
50 5LS7 ACO 4.37956
51 3QKD HI0 4.41989
52 4AVB ACO 4.70588
53 2NU8 COA 4.70588
54 5N5U 7N8 4.70588
55 3UG4 AHR 4.70588
56 4LY9 1YY 5.09804
57 2QE0 NAP 5.09804
58 2J7T 274 5.09804
59 5OSW DIU 5.09804
60 5HM3 649 5.09804
61 2VHW NAI 5.09804
62 1JAY F42 5.18868
63 5LXT GDP 5.39326
64 3RYC GDP 5.39326
65 2Q6B HR2 5.4902
66 4ZBR DIF 5.4902
67 4ZBR NPS 5.4902
68 2C0U FAD NBT 5.4902
69 3D9F FAD 5.4902
70 2OO8 RAJ 5.4902
71 1G42 CP2 5.4902
72 3LDW ZOL 5.4902
73 4OGQ 7PH 5.5814
74 4J8T DOG 5.83942
75 1OPK P16 5.88235
76 3HCN CHD 5.88235
77 3JUQ AKD 5.94595
78 1T3Q MCN 5.95238
79 3IIS PID 5.96026
80 3KP6 SAL 5.96026
81 4WUJ FMN 6.12245
82 6EDV COA 6.18557
83 2HZL PYR 6.27451
84 2OFV 242 6.27451
85 2BHW NEX 6.46552
86 2BHW LUX 6.46552
87 5MBC FMN 6.66667
88 1MV8 NAD 6.66667
89 4RPO T6C 6.72646
90 1X0P FAD 6.99301
91 3GZ9 D32 7.05882
92 4W93 3L9 7.05882
93 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 7.07071
94 3OGN 3OG 7.25806
95 5OWC AYZ 7.37705
96 3BPX SAL 7.43243
97 2P4Y C03 8.62745
98 3G9E RO7 8.62745
99 5EK3 5PK 8.62745
100 4EES FMN 8.69565
101 1UUO ORO 9.01961
102 1UUO FMN 9.01961
103 3HRD MCN 9.01961
104 5TUX ECH 9.01961
105 5X3R 7Y3 9.26829
106 6MVU K4V 9.41177
107 5NWI TYR PHE SER SEP ASN 9.80392
108 2WCJ M21 9.92908
109 4NAT ADP 10
110 4NAT 2W5 10
111 3VHE 42Q 10.0279
112 4O4Z N2O 11.039
113 5WL1 D3D 11.1111
114 5WL1 CUY 11.1111
115 5C9J DAO 11.1111
116 5C9J STE 11.1111
117 4H03 ATP 11.3725
118 1M13 HYF 11.7647
119 4QO5 NAG 11.7647
120 1YRX FMN 12.3967
121 5HGR 45D 12.549
122 3PNL ADP 12.549
123 3ND6 ATP 12.8655
124 1UVC STE 13.1868
125 1PU7 39A 13.3028
126 3D78 NBB 13.4454
127 5NM7 GLY 13.5338
128 4O1Z MXM 13.7255
129 4MSG 2C6 13.8249
130 2I80 G1L 14.1176
131 5TVI MYR 14.1304
132 5MW4 5JU 14.902
133 5TK8 7D5 14.9485
134 3GYT DL4 15.1639
135 3B99 U51 15.2941
136 3UP3 XCA 15.6379
137 6CHP F0Y 16.1491
138 1MID LAP 16.4835
139 2BYC FMN 16.7883
140 1EZV SMA 17.2043
141 3E7O 35F 17.6471
142 1VLH PNS 17.9191
143 4OGN 2U5 20.9524
144 4URX FK1 21.0811
145 1DB1 VDX 21.5686
146 1RV1 IMZ 25.8824
147 3B1M KRC 26.3158
148 1T27 PCW 30.7692
149 2A1L PCW 30.7692
150 2A3I C0R 32.4111
151 1N83 CLR 33.7255
152 5HCV 60R 35.6863
153 4DK7 0KS 36.0324
154 1HG4 LPP 37.2549
155 2LBD REA 38.0392
156 3AQT RCO 38.4615
157 1XAP TTB 39.2157
158 1YOK P6L 40
159 1YUC EPH 40
160 4OIV XX9 40.2655
161 3OKI OKI 40.7725
162 3BQD DAY 40.7843
163 3DCT 064 40.8511
164 5UNJ RJW 41.6327
165 6AD9 KK4 41.6667
166 3FS1 MYR 41.7391
167 3RUU 37G 41.9214
168 5ICK FEZ 41.9214
169 1G2N EPH 41.9608
170 1FCZ 156 42.5532
171 3H0A 9RA 42.9825
172 3H0A D30 42.9825
173 3KDU NKS 46.1538
174 3EE4 MYR 46.1538
175 1ATL 0QI 46.1538
176 1N62 MCN 46.1538
177 6GG9 FMN 46.1538
178 4QJR PIZ 47.7551
179 1ZDT PEF 48.5477
180 1YP0 PEF 48.954
Pocket No.: 2; Query (leader) PDB : 4MG9; Ligand: 27K; Similar sites found with APoc: 190
This union binding pocket(no: 2) in the query (biounit: 4mg9.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1DTL BEP None
2 2ALG HP6 None
3 2ALG DAO None
4 4BVM VCA None
5 4BVM PLM None
6 2NNQ T4B None
7 2QM9 TDZ None
8 2AIB ERG None
9 6GL8 F3Q None
10 1UO4 PIH None
11 2FKW RG1 None
12 2QO4 CHD None
13 1BGQ RDC 0.888889
14 3FRQ ERY 1.02564
15 4XOQ F42 1.44928
16 6D28 NEC 1.4652
17 5GUE GGS 1.56863
18 5APG EEM 1.62162
19 3O01 DXC 1.96078
20 3V66 D3A 1.96078
21 2E3N 6CM 1.96078
22 1J39 UPG 1.96078
23 1RL4 BL5 2.12766
24 3LOO B4P 2.35294
25 5NJI 8Z2 2.35294
26 3T58 FAD 2.35294
27 3E3U NVC 2.53807
28 1QV1 CZH 2.5641
29 3WBG 2AN 2.61438
30 1GNI OLA 2.7451
31 3Q8G PEE 2.7451
32 4U0I 0LI 2.7451
33 5F2T PLM 2.7451
34 2CDC XYS 2.7451
35 2HW1 ANP 2.7451
36 5AZC PGT 2.7451
37 2VZZ SCA 2.75229
38 4DOL PLM 2.76498
39 5JF2 SF7 2.94118
40 1WEI ADE 3.11111
41 3G5N PB2 3.13725
42 2BP1 FLC 3.13725
43 4DXJ IPE 3.13725
44 2GWH PCI 3.13725
45 4DXJ 0M9 3.13725
46 2OKL BB2 3.24324
47 3IS2 FAD 3.24675
48 4XU6 TDA 3.33333
49 3NMV PYV 3.37079
50 1XZ3 ICF 3.44828
51 1TMX HGX 3.52941
52 4CLI 5P8 3.52941
53 2OBD 2OB 3.52941
54 3TGE TGE 3.52941
55 3HP9 CF1 3.52941
56 1P1M MET 3.52941
57 4XNV BUR 3.52941
58 6ET8 BWH 3.6036
59 3IX9 MTX 3.68421
60 4PGK Y69 3.68852
61 5BVT PAM 3.73134
62 2CJF RP4 3.82166
63 3LEO GSH 3.87097
64 3VC1 GST 3.92157
65 1JQI FAD 3.92157
66 2X5W K2B 3.92157
67 3W68 VIV 3.92157
68 5CXI 5TW 3.94089
69 4P3H 25G 4.14508
70 3NJQ NJQ 4.14508
71 5KBZ 3B2 4.31373
72 3EWC MCF 4.31373
73 4W4S B29 4.31373
74 3P0K FAD 4.31373
75 4QWT ACD 4.31373
76 5HZ5 65X 4.47761
77 4KCF AKM 4.70588
78 5C2H 4XU 4.70588
79 6FK6 DOK 4.70588
80 4EI7 GDP 4.70588
81 3L41 LYS PRO SEP GLN GLU LEU 5
82 1OLM VTQ 5.09804
83 4OMJ 2TX 5.09804
84 3PFD FDA 5.09804
85 4LY9 S6P 5.09804
86 1O6U PLM 5.09804
87 5OSW AE4 5.09804
88 5UI2 EQ3 5.09804
89 5OHJ 9VE 5.09804
90 3GWT 066 5.09804
91 2WTN FER 5.17928
92 1R6N 434 5.21327
93 4B7P 9UN 5.21739
94 5K7K 6RJ 5.24109
95 2C3Q GTX 5.26316
96 6B5Q PPI CZS 2KY MLY 1XY 5.33333
97 5LXT 7AK 5.39326
98 3RYC GTP 5.39326
99 6G5J EM8 5.45455
100 3D9F N6C 5.4902
101 3LDW IPE 5.4902
102 5BNS 4VM 5.4902
103 3GST GPR 5.52995
104 3O55 FAD 5.6
105 3VVY ET 5.6701
106 4WGF HX2 5.85366
107 4LA7 A1O 5.88235
108 4AG8 AXI 5.88235
109 4ASE AV9 5.88235
110 4QOM PYG 5.88235
111 3JUQ AJD 5.94595
112 3GWN FAD 6.14035
113 5O7E 9NB 6.27451
114 3G4G D71 6.27451
115 6F6E PLM 6.32911
116 2DSA HPX 6.40394
117 2DSA GSH 6.40394
118 5BYK A3P 6.66667
119 5BYK OAQ 6.66667
120 5W7B MYR 6.66667
121 2BCG GER 6.79612
122 1G27 BB1 7.14286
123 4AZP A9M 7.24638
124 1TV5 N8E 7.45098
125 1TV5 A26 7.45098
126 5FBN 5WF 7.45098
127 6AYI C3G 7.53769
128 3JRS A8S 7.69231
129 1OW4 2AN 7.75194
130 2RH1 CLR 7.84314
131 4XB4 45D 7.89474
132 5OCA 9QZ 7.93651
133 3SCM LGN 8.21256
134 3PVT 3HC 8.23529
135 2YOO K2B 8.35381
136 5JKG 6LF 8.62745
137 2P1C GG3 8.62745
138 2WOR 2AN 9
139 5OKL PAM 9.01961
140 5TO8 7FM 9.01961
141 1XVB 3BR 9.41177
142 1XVB BHL 9.41177
143 3AHO 3A2 9.41177
144 4O4K 2PK 9.80392
145 5V03 658 9.80392
146 1S17 GNR 10
147 1JGS SAL 10.1449
148 3KDJ A8S 10.1961
149 1XON PIL 10.1961
150 3G58 988 10.5882
151 3ANP DCC 10.7843
152 4V24 GYR 10.9804
153 6GMN F4E 11.1111
154 1T0S BML 11.3725
155 3X1M COA 12.5786
156 4IAE 1DX 12.6984
157 4WN5 MVC 13.913
158 1NQ7 ARL 14.3443
159 2BTO GTP 15.7407
160 5KAU RHQ 15.7576
161 2HJ3 FAD 16
162 1FK5 OLA 16.129
163 5ODQ FAD 16.4706
164 5MTE BB2 17.5182
165 4WT2 3UD 20.9524
166 5X8Q 82R 21.1765
167 3R96 ACO 21.8085
168 3R96 AMP 21.8085
169 4OAS 2SW 22.9167
170 2DYS PGV 23.2143
171 5ZCO PGV 23.2143
172 2DYR PGV 23.2143
173 5Z84 PGV 23.2143
174 5Z84 CHD 23.2143
175 2DYS TGL 23.2143
176 5Z84 TGL 23.2143
177 2DYR TGL 23.2143
178 5W97 CHD 23.2143
179 5ZCO CHD 23.2143
180 5ZCO TGL 23.2143
181 6AYH C3G 24.3781
182 5IF4 6AK 24.5283
183 6BVK EAV 24.5509
184 6BVM EBV 24.5509
185 6BVL EBY 24.5509
186 6BVI EC4 24.5509
187 2Y69 CHD 25
188 1ZDU P3A 41.6327
189 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 41.7391
190 1YMT DR9 47.561
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