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Receptor
PDB id Resolution Class Description Source Keywords
5LGA 2.5 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURAL ANALYSIS AND BIOLOGICAL ACTIVITIES OF BXL0124, A ANALOG OF VITAMIN D DANIO RERIO VITAMIN D NUCLEAR RECEPTOR AGONIST GEMINI TRANSCRIPTION
Ref.: STRUCTURAL ANALYSIS AND BIOLOGICAL ACTIVITIES OF BX GEMINI ANALOG OF VITAMIN D. J. STEROID BIOCHEM. MOL. V. 173 69 2017 BIOL.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6VH A:501;
Valid;
none;
ic50 = 0.23 nM
602.648 C32 H40 F6 O4 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LGA 2.5 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURAL ANALYSIS AND BIOLOGICAL ACTIVITIES OF BXL0124, A ANALOG OF VITAMIN D DANIO RERIO VITAMIN D NUCLEAR RECEPTOR AGONIST GEMINI TRANSCRIPTION
Ref.: STRUCTURAL ANALYSIS AND BIOLOGICAL ACTIVITIES OF BX GEMINI ANALOG OF VITAMIN D. J. STEROID BIOCHEM. MOL. V. 173 69 2017 BIOL.
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 4FHH ic50 = 35 nM 0U3 C27 H39 N O5 CCC(CC)(c1....
2 4IA1 - BIV C32 H54 O4 C[C@]12CCC....
3 3O1E - H97 C31 H44 F6 O4 C[C@]12CCC....
4 4FHI ic50 = 100 nM 0S4 C27 H39 N O5 CCC(CC)(c1....
5 3O1D - G72 C31 H44 F6 O4 C[C@]12CCC....
6 5LGA ic50 = 0.23 nM 6VH C32 H40 F6 O4 C[C@]12CCC....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4G1Z - 0VP C31 H40 O4 CCCc1cc(cc....
2 4RUJ - VDX C27 H44 O3 C[C@H](CCC....
3 5NKY - 91W C28 H44 O4 C[C@@H]([C....
4 6FOD ic50 = 0.00000001 M E05 C26 H38 O3 CC/C(=CC=C....
5 6FO8 ic50 = 0.00000001 M DZT C30 H46 O3 CCCCCC/C(=....
6 5OW9 - AYT C27 H44 O2 CC(C)CCC[C....
7 5E7V ic50 = 2.9 nM M7E C26 H37 B10 O2 B1234B567B....
8 5OW7 - AYK C26 H41 N O3 CC(C)NC(=O....
9 5OWD - B0B C27 H42 O2 CC(=CCC[C@....
10 2HC4 - VDX C27 H44 O3 C[C@H](CCC....
11 4G2H - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
12 4FHH ic50 = 35 nM 0U3 C27 H39 N O5 CCC(CC)(c1....
13 4IA1 - BIV C32 H54 O4 C[C@]12CCC....
14 3O1E - H97 C31 H44 F6 O4 C[C@]12CCC....
15 4FHI ic50 = 100 nM 0S4 C27 H39 N O5 CCC(CC)(c1....
16 3O1D - G72 C31 H44 F6 O4 C[C@]12CCC....
17 5LGA ic50 = 0.23 nM 6VH C32 H40 F6 O4 C[C@]12CCC....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 4G1Z - 0VP C31 H40 O4 CCCc1cc(cc....
2 4RUJ - VDX C27 H44 O3 C[C@H](CCC....
3 5NKY - 91W C28 H44 O4 C[C@@H]([C....
4 6FOD ic50 = 0.00000001 M E05 C26 H38 O3 CC/C(=CC=C....
5 6FO8 ic50 = 0.00000001 M DZT C30 H46 O3 CCCCCC/C(=....
6 5OW9 - AYT C27 H44 O2 CC(C)CCC[C....
7 5E7V ic50 = 2.9 nM M7E C26 H37 B10 O2 B1234B567B....
8 5OW7 - AYK C26 H41 N O3 CC(C)NC(=O....
9 5OWD - B0B C27 H42 O2 CC(=CCC[C@....
10 2HC4 - VDX C27 H44 O3 C[C@H](CCC....
11 4G2H - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
12 4FHH ic50 = 35 nM 0U3 C27 H39 N O5 CCC(CC)(c1....
13 4IA1 - BIV C32 H54 O4 C[C@]12CCC....
14 3O1E - H97 C31 H44 F6 O4 C[C@]12CCC....
15 4FHI ic50 = 100 nM 0S4 C27 H39 N O5 CCC(CC)(c1....
16 3O1D - G72 C31 H44 F6 O4 C[C@]12CCC....
17 5LGA ic50 = 0.23 nM 6VH C32 H40 F6 O4 C[C@]12CCC....
18 5A86 - D7E C18 H17 Cl F3 N3 O2 S CCn1c2cc(c....
19 1NRL - SRL C24 H42 O7 P2 CCOP(=O)(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6VH; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 6VH 1 1
2 TX5 0.697917 0.87234
3 BIV 0.653061 0.833333
4 VDX 0.567308 0.833333
5 7ZU 0.553398 0.829787
6 H97 0.545455 0.9375
7 G72 0.545455 0.9375
8 KH1 0.545455 0.75
9 JC1 0.542056 0.75
10 91W 0.53271 0.764706
11 FMV 0.53211 0.735849
12 8J3 0.530973 0.833333
13 8J0 0.530973 0.833333
14 MC9 0.52381 0.791667
15 EB1 0.522523 0.8125
16 TEJ 0.504505 0.75
17 ICJ 0.5 0.816327
18 M7E 0.483051 0.634921
19 COV 0.473214 0.754717
20 0CO 0.473214 0.754717
21 ZNE 0.471074 0.65
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LGA; Ligand: 6VH; Similar sites found with APoc: 313
This union binding pocket(no: 1) in the query (biounit: 5lga.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 3RV5 DXC None
2 1DTL BEP None
3 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO None
4 4RJD TFP None
5 1UO5 PIH None
6 1UO4 PIH None
7 1JGS SAL None
8 4F4S EFO None
9 4WG0 CHD None
10 1SBR VIB None
11 6BOC RIM None
12 1XZ3 ICF 0.574713
13 4UCC ZKW 0.858369
14 5N26 CPT 1.0989
15 4G86 BNT 1.40845
16 5KOR GDP 1.66667
17 2HU5 GLY PHE 1.66667
18 3SQP 3J8 1.67364
19 6BMM OLB 1.70648
20 3B6C SDN 1.7094
21 3RMK BML 2
22 3KV5 OGA 2
23 1ZED PNP 2
24 6FQZ 6PG 2
25 2VDY HCY 2
26 5IM3 DTP 2
27 2AJ4 GLA 2
28 4V1F BQ1 2.32558
29 5OSW DIU 2.33333
30 5UV1 0FV 2.33333
31 1JNQ EGT 2.33333
32 1E4I NFG 2.33333
33 3ZQE DXC 2.33333
34 3ROE THM 2.33333
35 3IB8 AMP 2.33333
36 2O1V ADP 2.33333
37 4V3I ASP LEU THR ARG PRO 2.33463
38 2GWH PCI 2.34899
39 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.38095
40 3B6O TMP 2.42915
41 3ANP DCC 2.45098
42 3ANP DAO 2.45098
43 3TL1 JRO 2.51572
44 4DE3 DN8 2.6616
45 4DE2 DN3 2.6616
46 5J32 IPM 2.66667
47 1GVE CIT 2.66667
48 2RH1 CLR 2.66667
49 3ETG GTP 2.66667
50 1XX4 BAM 2.68199
51 5K8S CMP 2.7027
52 1FX8 BOG 2.84698
53 4DOO DAO 2.92683
54 5X3R 7Y3 2.92683
55 2VWA PTY 2.9703
56 3KO0 TFP 2.9703
57 4MRP GSH 3
58 5AZC PGT 3
59 5EUD 5S6 3
60 4E70 N7I 3
61 4TS1 TYR 3
62 3FWN 6PG 3
63 2BHW NEX 3.01724
64 4YBN FAD 3.125
65 3U5S FAD 3.1746
66 1OQC FAD 3.2
67 3O55 FAD 3.2
68 2GBB CIT 3.20513
69 5EY0 GTP 3.28467
70 2UW1 GVM 3.33333
71 1J78 VDY 3.33333
72 3B99 U51 3.33333
73 6BE0 IHP 3.33333
74 3EE4 MYR 3.33333
75 3RDE OYP 3.33333
76 4V1T ADP 3.33333
77 1HBK MYR 3.37079
78 6CB2 OLC 3.41297
79 3G4Q MCH 3.42466
80 1MT1 AG2 3.53982
81 1N13 AG2 3.53982
82 2QQC AG2 3.57143
83 2QQD AG2 3.57143
84 4P3H 25G 3.62694
85 5DCH 1YO 3.64583
86 6D28 NEC 3.663
87 5OKL PAM 3.66667
88 1ZPD CIT 3.66667
89 2GN2 C5P 3.66667
90 3R3V FAH 3.66667
91 3WIR BGC 3.66667
92 2CIX CEJ 3.67893
93 5N0L ILE 3.77358
94 1H0A I3P 3.79747
95 3V78 ET 3.84615
96 4JGX PLM 3.87597
97 4RW3 SHV 4
98 1KYZ FER 4
99 3NB0 G6P 4
100 4YUS FMN 4
101 4JX1 CAH 4
102 3CEV ARG 4.01338
103 3NJQ NJQ 4.14508
104 1G27 BB1 4.16667
105 2GL0 ADN 4.19162
106 3HP9 CF1 4.33333
107 3TDC 0EU 4.33333
108 5I49 2KH 4.33333
109 5K53 STE 4.33333
110 4AK7 47N 4.33333
111 3TKY N7I 4.33333
112 4YC9 4C1 4.34783
113 4URN NOV 4.44444
114 2OHV NHL 4.54545
115 4GBD MCF 4.58515
116 1A05 IPM 4.66667
117 4X8D AVI 4.66667
118 2Q8G AZX 4.66667
119 4OUE IPT 4.66667
120 5K52 OCD 4.66667
121 5U97 PIT 4.66667
122 4WGF HX2 4.87805
123 5V4R MGT 4.93827
124 4RC8 STE 4.95496
125 3O01 DXC 5
126 6D5H FV7 5
127 5K1F IMP 5
128 6D5J FV4 5
129 6D5L FW7 5
130 6D59 FVJ 5
131 6D5M FW4 5
132 6D56 FVM 5
133 6D5E FVG 5
134 6D5G FVD 5
135 4RLT FSE 5.06329
136 5U5G 7VD 5.08475
137 1PZ4 PLM 5.17241
138 4OAS 2SW 5.20833
139 3ZO7 K6H 5.31915
140 3GFZ FMN 5.33333
141 3IHG VAK 5.33333
142 4B1X LAB 5.33333
143 4JHG ZEA 5.35714
144 5GP0 GPP 5.36913
145 4IHL 1F5 5.53191
146 2VKL MLT 5.55556
147 1QKQ MAN 5.6338
148 5M37 9SZ 5.65217
149 3GXO MQA 5.66667
150 2JHP GUN 5.66667
151 6BR9 PGV 5.66667
152 6BR9 6OU 5.66667
153 1GNI OLA 5.66667
154 6FK6 DOK 5.66667
155 4M52 M52 5.66667
156 5M36 9SZ 5.67686
157 1YC4 43P 5.68182
158 4RHE FMN 5.74163
159 2CB8 MYA 5.74713
160 2BYC FMN 5.83942
161 4ZXA H8N 6
162 3GWN FAD 6.14035
163 2BCG GER 6.33333
164 2XN3 ID8 6.33333
165 2XN5 FUN 6.33333
166 5EEH P9P 6.33333
167 5Y02 HBX 6.54206
168 5Y02 MXN 6.54206
169 5V3Y 5V8 6.64336
170 4QGE 35O 6.66667
171 3HYW DCQ 6.66667
172 4UHL VFV 6.66667
173 3ZJQ NCA 6.66667
174 3ER9 3AT 6.73401
175 6BR8 6OU 6.74603
176 6BR8 PGV 6.74603
177 5IJJ I6P 6.77083
178 4DR9 BB2 6.77083
179 5UC4 83S 6.81818
180 3GL0 HXX 6.87679
181 5W3Y IHP 7
182 2HFK E4H 7
183 3P9T TCL 7.30594
184 2PX6 DH9 7.33333
185 4M44 SIA GAL NAG GAL 7.33333
186 2YVJ NAI 7.33945
187 1S8G DAO 7.43802
188 1YRX FMN 7.43802
189 2GJ3 FAD 7.5
190 2HHP FLC 7.66667
191 2WCV FUC 7.85714
192 2XRH NIO 8
193 1N8V BDD 8.03571
194 4FHT DHB 8.28025
195 5FPN KYD 8.33333
196 5B0I BOG 8.33333
197 4RYV ZEA 8.3871
198 4Q86 AMP 8.66667
199 4OGQ 7PH 8.82353
200 4OGQ UMQ 8.82353
201 4OGQ 2WD 8.82353
202 4OGQ 1O2 8.82353
203 1OPB RET 8.95522
204 6DIO CIT 9
205 2BMB PMM 9
206 4RQL SNE 9
207 2OZ5 7XY 9.12162
208 2GJ5 VD3 9.25926
209 2ZUV NDG 9.33333
210 3P3N AKG 9.33333
211 2D5X L35 9.58904
212 1NF8 BOG 9.66184
213 2XVL PXN 9.66667
214 5W7B MYR 9.66667
215 1XVB 3BR 10
216 5I0U DCY 10
217 2CDC XYS 10
218 5UC9 MYR 10.177
219 2YVE MBT 10.2703
220 4NKW PLO 10.3333
221 4O4Z N2O 10.3896
222 1HK8 DGT 10.6667
223 4NG2 OHN 10.8696
224 1MID LAP 10.989
225 4RZB NFQ 11
226 1JR8 FAD 11.1111
227 4XB4 45D 11.1842
228 3KP6 SAL 11.2583
229 4INW 1EY 11.4286
230 5Y80 IRE 11.4865
231 5CHR 4NC 11.6788
232 1X0P FAD 11.8881
233 5UGW GSH 12
234 2GTE VA 12.0968
235 5C9J DAO 12.1212
236 3DBX PLM 12.1212
237 1T0S BML 12.7907
238 1ECM TSA 12.844
239 5OCA 9QZ 12.9032
240 2OMN IPH 12.9032
241 4ORM ORO 12.9676
242 4ORM FMN 12.9676
243 4ORM 2V6 12.9676
244 3GWL FAD 13.2075
245 2ET1 GLV 13.4328
246 1Q7E MET 13.6667
247 5FH7 5XL 13.7097
248 3UP3 XCA 13.9918
249 1R6N 434 14.218
250 5MWE TCE 14.2857
251 5MTE BB2 14.5985
252 1Y75 NAG 15.2542
253 5ZQ4 AMP 15.3846
254 5NM7 GLY 15.7895
255 4BVM VCA 17.2932
256 1TV5 N8E 17.3333
257 1TV5 A26 17.3333
258 4GLW 0XT 17.377
259 2Y69 CHD 17.5
260 2WOR 2AN 19
261 1YYE 196 22.0149
262 3MBG FAD 22.3022
263 2BJ4 OHT 22.619
264 2I0G I0G 22.9572
265 3BQD DAY 23.5294
266 5ZCO CHD 23.7288
267 5W97 CHD 23.7288
268 5Z84 CHD 23.7288
269 1U3R 338 24.4813
270 3KPE TM3 25.641
271 3GYT DL4 26.6393
272 5HCV 60R 28.7938
273 2HJ3 FAD 28.8
274 2A3I C0R 29.249
275 5X8Q 82R 29.845
276 1G2N EPH 31.8182
277 6AD9 KK4 33.7979
278 3B1M KRC 34.2756
279 4QJR PIZ 34.2857
280 1ZDT PEF 34.8548
281 2P4Y C03 35.0181
282 1YOK P6L 35.1562
283 1YUC EPH 35.2941
284 3H0A 9RA 35.6618
285 3G9E RO7 35.7934
286 1HG4 LPP 35.8423
287 1YMT DR9 36.5854
288 5UNJ RJW 36.7347
289 1ZDU P3A 36.7347
290 3GZ9 D32 37.1747
291 1YP0 PEF 37.2385
292 5AAV GW5 37.3016
293 3FS1 MYR 37.3913
294 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 37.3913
295 2QE4 JJ3 38.3064
296 3ZGJ RMN 38.4615
297 2WG9 OCA 39.2308
298 1NQ7 ARL 39.3443
299 1N83 CLR 40.3704
300 2LBD REA 41.9476
301 1XAP TTB 42.3221
302 3DCT 064 44.6809
303 3OKI OKI 45.0644
304 5ICK FEZ 45.8515
305 3RUU 37G 45.8515
306 2E2R 2OH 46.1538
307 3KDU NKS 46.1538
308 5B25 4QJ 46.1538
309 4OIV XX9 46.9027
310 1DKF BMS 47.234
311 1DKF OLA 47.234
312 1FCZ 156 47.6596
313 4DK7 0KS 49.3927
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