Receptor
PDB id Resolution Class Description Source Keywords
4TV1 1.85 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH PROPYL HOMO SAPIENS NUCLEAR HORMONE RECEPTOR LIGAND BINDING DOMAIN ENDOCRINE DENVIRONMENTAL COMPOUND HORMONE RECEPTOR
Ref.: A STRUCTURAL PERSPECTIVE ON NUCLEAR RECEPTORS AS TA ENVIRONMENTAL COMPOUNDS. ACTA PHARMACOL.SIN. V. 36 88 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
36M B:601;
A:601;
Valid;
Valid;
none;
none;
submit data
180.2 C10 H12 O3 CCCOC...
EDO A:604;
A:605;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GOL A:602;
A:603;
A:607;
B:602;
B:603;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PEG B:604;
A:606;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4TV1 1.85 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH PROPYL HOMO SAPIENS NUCLEAR HORMONE RECEPTOR LIGAND BINDING DOMAIN ENDOCRINE DENVIRONMENTAL COMPOUND HORMONE RECEPTOR
Ref.: A STRUCTURAL PERSPECTIVE ON NUCLEAR RECEPTORS AS TA ENVIRONMENTAL COMPOUNDS. ACTA PHARMACOL.SIN. V. 36 88 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 4TV1 - 36M C10 H12 O3 CCCOC(=O)c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 4TV1 - 36M C10 H12 O3 CCCOC(=O)c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 4TV1 - 36M C10 H12 O3 CCCOC(=O)c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 36M; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 36M 1 1
2 27K 0.725 0.923077
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4TV1; Ligand: 36M; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4tv1.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4TV1; Ligand: 36M; Similar sites found: 196
This union binding pocket(no: 2) in the query (biounit: 4tv1.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4IEH 1E9 0.004381 0.44635 None
2 5V13 JH3 0.007826 0.42633 None
3 1QY8 RDI 0.000397 0.42003 None
4 2ALG DAO 0.0131 0.41842 None
5 2ALG HP6 0.0131 0.41842 None
6 4WG0 CHD 0.008599 0.4119 None
7 2WZV FMN 0.03812 0.41039 None
8 4RHP PEF 0.01744 0.40477 None
9 2QM9 TDZ 0.02445 0.4044 None
10 4URN NOV 0.01088 0.40323 None
11 1NE6 SP1 0.01633 0.40622 1.19522
12 3L1N PLM 0.008859 0.40757 1.54639
13 3QCP FAD 0.006931 0.4391 1.59363
14 3WCA FPS 0.01288 0.42905 1.59363
15 3PE2 E1B 0.02597 0.42691 1.99203
16 3O01 DXC 0.00004904 0.40122 1.99203
17 4HIA FMN 0.008841 0.44381 2.27273
18 4V3I ASP LEU THR ARG PRO 0.006464 0.42204 2.39044
19 3LOO B4P 0.02378 0.4216 2.39044
20 5KOR GDP 0.01177 0.4191 2.39044
21 4BKJ STI 0.04488 0.4012 2.39044
22 3ZL8 ADP 0.02623 0.40118 2.39044
23 3E3U NVC 0.001765 0.40434 2.53807
24 2GBB CIT 0.00796 0.40983 2.5641
25 1RL4 BL5 0.0006902 0.43823 2.65957
26 4RC8 STE 0.007669 0.4321 2.7027
27 2VZZ SCA 0.02208 0.41657 2.75229
28 1GNI OLA 0.003533 0.52748 2.78884
29 5AZC PGT 0.02868 0.4435 2.78884
30 3Q8G PEE 0.02573 0.43328 2.78884
31 4M73 M72 0.02248 0.42495 2.78884
32 4M73 SAH 0.02836 0.41843 2.78884
33 3NC9 TR3 0.04021 0.41198 2.78884
34 1XMY ROL 0.01033 0.40703 2.78884
35 4NB5 2JT 0.0135 0.41424 2.92398
36 1WEI ADE 0.005053 0.4188 3.11111
37 5JNN 6LM 0.003255 0.45305 3.15789
38 4FHT DHB 0.00739 0.41559 3.18471
39 3WYJ H78 0.007483 0.4699 3.18725
40 4OPC PGT 0.02429 0.45736 3.18725
41 2Z7I 742 0.02092 0.44613 3.18725
42 4DXJ 0M9 0.01139 0.43188 3.18725
43 4DXJ IPE 0.01269 0.43188 3.18725
44 4OYA 1VE 0.03432 0.43133 3.18725
45 3G5D 1N1 0.02996 0.42952 3.18725
46 1U1I NAD 0.03478 0.41157 3.18725
47 1JR8 FAD 0.00381 0.4478 3.4188
48 1XZ3 ICF 0.01071 0.43289 3.44828
49 2HW2 RFP 0.02651 0.40413 3.4965
50 1SBR VIB 0.0007154 0.46057 3.5
51 2ZCQ B65 0.00725 0.45669 3.58566
52 3HP9 CF1 0.002812 0.44091 3.58566
53 4MRP GSH 0.004943 0.43419 3.58566
54 3TGE TGE 0.02961 0.42981 3.58566
55 4DHY S41 0.02754 0.4062 3.58566
56 3GUZ PAF 0.008595 0.40557 3.97727
57 2VL8 CTS 0.01267 0.41745 3.98406
58 5XDT ZI7 0.02931 0.40748 3.98406
59 3CB2 GDP 0.01706 0.4072 3.98406
60 5UGW GSH 0.0002511 0.50039 4
61 3L9R L9R 0.04298 0.4055 4.08163
62 3L9R L9Q 0.04803 0.40286 4.08163
63 4P3H 25G 0.01839 0.4124 4.14508
64 2FP2 TSA 0.02373 0.4017 4.21687
65 3B6C SDN 0.004648 0.42118 4.2735
66 2F7A BEZ 0.008573 0.40742 4.31034
67 1Q2C COA 0.02706 0.40367 4.32099
68 2Q2Y MKR 0.0004209 0.51879 4.38247
69 2Q2Y ADP 0.0004434 0.51879 4.38247
70 1YKD CMP 0.001032 0.46887 4.38247
71 4QWT ACD 0.01584 0.42026 4.38247
72 4RW3 TDA 0.009986 0.4198 4.38247
73 3KRO DST 0.03808 0.40011 4.38247
74 3KRO IPE 0.03808 0.40011 4.38247
75 3TL1 JRO 0.01186 0.4014 4.40252
76 3QKD HI0 0.01435 0.42107 4.41989
77 1YDK GTX 0.0344 0.40504 4.5045
78 3E8T UQ8 0.02691 0.43287 4.54545
79 4F4P 0SB 0.009707 0.45937 4.78088
80 1YC4 43P 0.0001191 0.45796 4.78088
81 4KCF AKM 0.009704 0.42842 4.78088
82 1OQC FAD 0.005014 0.44331 4.8
83 3MBG FAD 0.004351 0.44968 5.03597
84 4PSB GA3 0.02102 0.42239 5.16129
85 3GWT 066 0.005017 0.4534 5.17928
86 1NP7 FAD 0.00625 0.44434 5.17928
87 5UI2 EQ3 0.01851 0.42538 5.17928
88 2YNC YNC 0.02409 0.42129 5.17928
89 4OMJ 2TX 0.02736 0.41509 5.17928
90 4B7P 9UN 0.004537 0.46977 5.21739
91 3RYC GTP 0.01577 0.42682 5.39326
92 4ZBR DIF 0.002349 0.47228 5.57769
93 4ZBR NPS 0.005244 0.45238 5.57769
94 4U0S ADP 0.01003 0.4148 5.57769
95 3RV5 DXC 0.03937 0.40584 5.61798
96 2CB8 MYA 0.01058 0.40835 5.74713
97 1S8G DAO 0.005039 0.42742 5.78512
98 4WGF HX2 0.005306 0.42065 5.85366
99 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.004921 0.40026 5.85774
100 3KP6 SAL 0.0008664 0.45308 5.96026
101 5JO1 6LM 0.001681 0.46234 5.9761
102 2ZXG S23 0.02218 0.41256 5.9761
103 4QOM PYG 0.01738 0.41039 5.9761
104 4DS8 A8S 0.001622 0.40748 5.9761
105 5B4B LP5 0.005096 0.4504 6.04839
106 4OIC A8S 0.00327 0.44141 6.28019
107 3G4G D71 0.00897 0.42331 6.3745
108 2O1V ADP 0.006324 0.42007 6.3745
109 1IID NHM 0.03077 0.41932 6.3745
110 3NTD COA 0.04056 0.40688 6.3745
111 3F3E LEU 0.01721 0.4313 6.77291
112 4NKW PLO 0.02557 0.40003 6.77291
113 2D5Z L35 0.02102 0.4504 6.84932
114 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 0.009533 0.4473 7.07071
115 3TDC 0EU 0.0004811 0.53847 7.17131
116 4AZP A9M 0.02421 0.4077 7.24638
117 3P9T TCL 0.004361 0.40507 7.30594
118 3D36 ADP 0.01931 0.4063 7.37705
119 1TV5 N8E 0.0004306 0.48813 7.56972
120 5UR1 YY9 0.005048 0.4634 7.56972
121 4EN4 GT1 0.04076 0.41072 7.56972
122 4EN4 GT0 0.04076 0.41072 7.56972
123 4EN4 ATP 0.04076 0.41072 7.56972
124 2EV1 OLA 0.01666 0.41465 7.65766
125 3JRS A8S 0.001456 0.45906 7.69231
126 4R38 RBF 0.01892 0.40849 7.85714
127 4XB4 45D 0.002129 0.46084 7.89474
128 5OCA 9QZ 0.002277 0.45596 7.93651
129 3G08 FEE 0.00835 0.46085 8.08081
130 3SCM LGN 0.03181 0.42874 8.21256
131 4GFD 0YB 0.03084 0.40218 8.29268
132 4PFC 2QX 0.002343 0.46374 8.36653
133 4IGH 1EA 0.0269 0.43863 8.36653
134 4IGH ORO 0.0269 0.43863 8.36653
135 4IGH FMN 0.0269 0.43863 8.36653
136 1RX0 2MC 0.01157 0.42744 8.36653
137 3G9E RO7 0.00001752 0.58746 8.76494
138 2P1C GG3 0.02976 0.40964 8.76494
139 2WOR 2AN 0.0159 0.41569 9
140 4DR9 BB2 0.005372 0.43057 9.375
141 1XVB 3BR 0.0006658 0.46822 9.41177
142 1XVB BHL 0.0324 0.41716 9.41177
143 3M6P BB2 0.01065 0.41761 9.84456
144 2VWA PTY 0.004949 0.43283 9.90099
145 2WCJ M21 0.01793 0.41299 9.92908
146 4I4B NAD 0.02837 0.43423 9.96016
147 4I4B 1CV 0.01703 0.42843 9.96016
148 3ICS COA 0.04006 0.40501 9.96016
149 3KDJ A8S 0.001489 0.46298 10.3586
150 4YV5 SVR 0.03645 0.44924 10.6557
151 5X8Q 82R 0.02101 0.40442 10.757
152 3ANP DCC 0.04056 0.4012 10.7843
153 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 0.03126 0.40969 11.1111
154 5L2J 6UL 0.01277 0.45663 11.2245
155 5L2J 70E 0.01342 0.45663 11.2245
156 5MWE TCE 0.008164 0.40929 11.4286
157 5IR4 ZPE 0.02391 0.42718 11.5538
158 1LN1 DLP 0.04519 0.40325 11.6822
159 1M13 HYF 0.002707 0.46768 11.9522
160 5GK9 ACO 0.03159 0.40574 12
161 2QHD DAO 0.02498 0.43105 12.2951
162 5V3Y 5V8 0.0136 0.40363 12.749
163 1PU7 39A 0.02121 0.41217 12.844
164 1QZR ANP 0.03258 0.40371 13.1474
165 1UVC STE 0.02055 0.41697 13.1868
166 5CHR 4NC 0.01059 0.40843 15.3285
167 3B99 U51 0.002069 0.4466 15.5378
168 5CX6 CDP 0.00753 0.41316 16.3347
169 3RLF MAL 0.01045 0.40677 17.1315
170 5N8V KZZ 0.01145 0.40483 17.3913
171 3EWK FAD 0.0009129 0.47377 17.6211
172 2Z9I GLY ALA THR VAL 0.01411 0.40583 19.5219
173 2DYR PGV 0.01283 0.43723 23.2143
174 5IF4 6AK 0.03223 0.40655 24.5283
175 2A1L PCW 0.003303 0.47548 30.7692
176 5HCV 60R 0.00000000002269 0.62841 32.6693
177 2A3I C0R 0.00000000007231 0.59776 32.6693
178 1N83 CLR 0.005706 0.44199 34.2629
179 4DK7 0KS 0.0003411 0.41617 36.0324
180 3AQT RCO 0.004334 0.40289 38.4615
181 1Q3A NGH 0.0178 0.40229 38.4615
182 2LBD REA 0.0001462 0.52478 38.6454
183 1XAP TTB 0.00007855 0.53024 39.8406
184 1YOK P6L 0.00004111 0.57066 40.6375
185 1YUC EPH 0.0003197 0.50711 40.6375
186 3DCT 064 0.000002413 0.43981 40.8511
187 3BQD DAY 0.000000005073 0.74737 41.4343
188 5UNJ RJW 0.00006213 0.45475 41.6327
189 3FS1 MYR 0.00004137 0.53668 41.7391
190 1FBY REA 0.000001155 0.46466 41.841
191 3RUU 37G 0.000005368 0.41392 41.9214
192 1FCZ 156 0.00003195 0.42354 42.5532
193 3H0A 9RA 0.00000182 0.61083 42.9825
194 3H0A D30 0.0007832 0.49026 42.9825
195 3KDU NKS 0.00004576 0.5822 46.1538
196 1YMT DR9 0.0003772 0.50856 47.561
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