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Receptor
PDB id Resolution Class Description Source Keywords
3RUU 2.5 Å EC: 2.3.1.48 FXR WITH SRC1 AND GSK237 HOMO SAPIENS NUCLEAR RECEPTOR ALPHA-HELICAL SANDWICH TRANSCRIPTION FACTTRANSCRIPTION CO-FACTORS BILE ACID FARNESOID TRANSCRIPTIREGULATOR
Ref.: CONFORMATIONALLY CONSTRAINED FARNESOID X RECEPTOR ( AGONISTS: ALTERNATIVE REPLACEMENTS OF THE STILBENE. BIOORG.MED.CHEM.LETT. V. 21 6154 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
37G A:1;
Valid;
none;
submit data
521.391 C28 H22 Cl2 N2 O4 CC(C)...
SO4 A:2;
A:473;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RUU 2.5 Å EC: 2.3.1.48 FXR WITH SRC1 AND GSK237 HOMO SAPIENS NUCLEAR RECEPTOR ALPHA-HELICAL SANDWICH TRANSCRIPTION FACTTRANSCRIPTION CO-FACTORS BILE ACID FARNESOID TRANSCRIPTIREGULATOR
Ref.: CONFORMATIONALLY CONSTRAINED FARNESOID X RECEPTOR ( AGONISTS: ALTERNATIVE REPLACEMENTS OF THE STILBENE. BIOORG.MED.CHEM.LETT. V. 21 6154 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 3RUU - 37G C28 H22 Cl2 N2 O4 CC(C)c1c(c....
2 3P89 - 89P C29 H22 Cl2 N2 O4 CC(C)c1c(c....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 3OKI ic50 = 0.07 uM OKI C27 H32 Cl N3 O c1ccc2c(c1....
2 3OKH - OKH C28 H32 Cl N3 O3 c1cc(ccc1c....
3 3FXV - 643 C29 H25 Cl2 N3 O4 Cc1cc(ccc1....
4 1OSV - CHC C26 H44 O4 CC[C@@H]1[....
5 5ICK - FEZ C22 H30 O4 C/C/1=C/CC....
6 3RUU - 37G C28 H22 Cl2 N2 O4 CC(C)c1c(c....
7 3P89 - 89P C29 H22 Cl2 N2 O4 CC(C)c1c(c....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 3OKI ic50 = 0.07 uM OKI C27 H32 Cl N3 O c1ccc2c(c1....
2 3OKH - OKH C28 H32 Cl N3 O3 c1cc(ccc1c....
3 3FXV - 643 C29 H25 Cl2 N3 O4 Cc1cc(ccc1....
4 1OSV - CHC C26 H44 O4 CC[C@@H]1[....
5 5ICK - FEZ C22 H30 O4 C/C/1=C/CC....
6 3DCT - 064 C28 H22 Cl3 N O4 CC(C)c1c(c....
7 3RUU - 37G C28 H22 Cl2 N2 O4 CC(C)c1c(c....
8 3P89 - 89P C29 H22 Cl2 N2 O4 CC(C)c1c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 37G; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 37G 1 1
2 89P 0.596154 0.909091
3 064 0.482143 0.888889
4 643 0.41129 0.806452
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RUU; Ligand: 37G; Similar sites found with APoc: 253
This union binding pocket(no: 1) in the query (biounit: 3ruu.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1DTL BEP None
2 3RV5 DXC None
3 4V1F BQ1 None
4 1HBK MYR None
5 2YLD CMO None
6 4REI 3MV None
7 1ZEI CRS None
8 2QZT PLM None
9 6BKL RIM None
10 1BWO LPC None
11 1MID LAP None
12 4WGF HX2 None
13 6CB2 OLC 1.31004
14 6A0S NDP 1.31004
15 1U8X G6P 1.31004
16 4V3I ASP LEU THR ARG PRO 1.74672
17 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.18341
18 1FX8 BOG 2.18341
19 1OFZ FUL 2.18341
20 2Q8G AZX 2.18341
21 3P9T TCL 2.28311
22 5AZC PGT 2.33333
23 4V2O CLQ 2.43902
24 3W5N RAM 2.62009
25 4N6H EJ4 2.62009
26 6BR8 6OU 2.62009
27 5L2R MLA 2.62009
28 3B99 U51 2.62009
29 1KC7 PPR 2.62009
30 4E70 N7I 2.62009
31 5AEW BNL 2.62009
32 1E4I NFG 2.62009
33 5OM2 DXT 2.62009
34 6BR9 6OU 2.62009
35 3ZQE DXC 2.62009
36 2XN3 ID8 2.62009
37 6BR9 PGV 2.62009
38 2YVE MBT 2.7027
39 5UC4 83S 2.72727
40 2WOR 2AN 3
41 4O08 PO6 3.05677
42 2RH1 CLR 3.05677
43 2JHP GUN 3.05677
44 5CX8 TG6 3.05677
45 5EY0 ILE 3.05677
46 3UPY FOM 3.05677
47 1ZED PNP 3.05677
48 3AHQ FAD 3.05677
49 4ZXA H8N 3.05677
50 1ZPR CB3 3.05677
51 1A05 IPM 3.05677
52 4M26 AKG 3.05677
53 5X80 SAL 3.125
54 3A8H TAY 3.30189
55 5X3R 7Y3 3.41463
56 5XJ7 87O 3.48259
57 4DE3 DN8 3.49345
58 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 3.49345
59 2VDY HCY 3.49345
60 3B6C SDN 3.49345
61 4TVD BGC 3.49345
62 4DDY DN6 3.49345
63 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 3.49345
64 4URN NOV 3.55556
65 6C0B PAM 3.84615
66 1YC4 43P 3.93013
67 5FPN KYD 3.93013
68 5IUY BOG 3.93013
69 4OKD GLC GLC GLC 3.93013
70 4ZBR NPS 3.93013
71 3HP9 CF1 3.93013
72 4F4S EFO 3.94737
73 3AQT RCO 4.08163
74 5OWC AYZ 4.09836
75 3O94 NCA 4.2654
76 2BHW NEX 4.36681
77 6BMS POV 4.36681
78 3EWK FAD 4.40529
79 2HJ3 FAD 4.8
80 4MRP GSH 4.80349
81 3BJC WAN 4.80349
82 2D5X L35 4.96454
83 4OGQ 7PH 5
84 4OGQ UMQ 5
85 3KYQ DPV 5.02513
86 1PZ4 PLM 5.17241
87 5BVT PAM 5.22388
88 3SHZ 5CO 5.24017
89 4YSX E23 5.24017
90 3SFI 3SF 5.24017
91 3GWN FAD 5.26316
92 5LX9 OLB 5.67686
93 3KPE TM3 5.88235
94 4OR7 25U 6.06061
95 4G86 BNT 6.11354
96 4OPC PGT 6.11354
97 5A4W QCT 6.60377
98 3GWL FAD 6.60377
99 5LXB 7A9 6.61157
100 5UC9 MYR 6.63717
101 6DIO CIT 6.9869
102 2OZ5 7XY 6.9869
103 4F97 GDP 6.9869
104 3MDV CL6 6.9869
105 2WDA L42 6.9869
106 1VR0 3SL 6.9869
107 1NE7 16G 6.9869
108 2BCG GER 7.28155
109 3W54 RNB 7.42358
110 4RW3 TDA 7.42358
111 5OCA 9QZ 7.56302
112 4D52 GXL 7.86026
113 5URY PAM 8.21918
114 1Q7E MET 8.29694
115 3X01 AMP 8.29694
116 2BP1 FLC 8.29694
117 4O4Z N2O 8.44156
118 6D28 NEC 8.73362
119 3O5N BR0 8.92857
120 4HBM 0Y7 9.16667
121 2HHP FLC 9.17031
122 1TV5 N8E 9.17031
123 3KP6 SAL 9.27152
124 5V3Y 5V8 9.60699
125 4PGK Y69 10.0437
126 3NB0 G6P 10.917
127 3W6G FLC 11.1111
128 5OKL PAM 11.3537
129 4OAS 2SW 11.4583
130 1S8G DAO 11.5702
131 5OSW DIU 11.7904
132 1Q6I FK5 12.0536
133 5LWY OLB 12.1495
134 5B0I BOG 12.2271
135 2Y69 CHD 12.5
136 2CB8 MYA 12.6437
137 2IDO TMP 12.9032
138 1XVB 3BR 12.9412
139 6BVI EC4 13.5371
140 6BVL EBY 13.5371
141 4URX FK1 13.5371
142 6D5V FVY 13.5371
143 6BVK EAV 13.5371
144 6BVM EBV 13.5371
145 6BVJ EAS 13.5371
146 6D5L FW7 13.5371
147 6D5H FV7 13.5371
148 6D5M FW4 13.5371
149 6D55 FWA 13.5371
150 6D59 FVJ 13.5371
151 5K52 OCD 14.4105
152 4RYV ZEA 14.8387
153 4E90 7RG 15.2838
154 3NJQ NJQ 15.544
155 5Z84 CHD 17.4312
156 5ZCO CHD 17.4312
157 5CQG 55C 17.9039
158 5V03 658 20.5882
159 5UFS 1TA 23.1441
160 1NHZ 486 23.1441
161 1UO5 PIH 23.5294
162 4LSJ LSJ 23.5808
163 3V49 PK0 25.3275
164 2AX9 BHM 25.3275
165 4RJD TFP 25.7576
166 4J26 EST 26.6376
167 4J24 EST 26.6376
168 2YJD YJD 26.6376
169 2Q1H AS4 26.6376
170 1SR7 MOF 26.6376
171 4OAR 2S0 26.6376
172 1NF8 BOG 28.5024
173 5NTP 98E 28.821
174 3OLL EST 29.6943
175 3RY9 1CA 30.5677
176 1PZL MYR 31.2236
177 3GYT DL4 31.441
178 5NI5 8YB 31.441
179 5UC1 486 31.5315
180 5L7G 6QE 31.8777
181 5MWY YNU 31.8777
182 4UDB CV7 31.8777
183 4POJ 2VP 33.1878
184 4M8E 29V 33.1878
185 3FS1 MYR 33.4783
186 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 33.4783
187 5IXK 6EW 36.4035
188 2E2R 2OH 37.5546
189 2NPA MMB 37.5546
190 3SP6 IL2 37.9913
191 3GZ9 D32 38.8646
192 2BJ4 OHT 39.3013
193 5AAV GW5 39.3013
194 2QE4 JJ3 39.3013
195 5UNJ RJW 40.1747
196 6ESN BWE 40.1747
197 5NTW 98N 40.1747
198 1YUC EPH 40.1747
199 5APK 76E 40.1747
200 6FX0 E9T 40.6114
201 1FCZ 156 40.6114
202 5TWO 7MV 40.6114
203 2P4Y C03 40.6114
204 2LBD REA 40.6114
205 3FUR Z12 40.6114
206 1FM9 9CR 40.6114
207 1RDT L79 40.6114
208 1RDT 570 40.6114
209 3T03 3T0 40.6114
210 3ET3 ET1 40.6114
211 4HEE 14R 40.6114
212 1FM9 570 40.6114
213 3B1M KRC 40.6114
214 6AD9 KK4 40.6114
215 1DKF OLA 41.048
216 1DKF BMS 41.048
217 3KMZ EQO 41.048
218 1N46 PFA 41.048
219 5K13 6Q7 41.048
220 4S15 4D8 41.048
221 1N83 CLR 41.048
222 1XAP TTB 41.4847
223 4MGA 27L 41.9214
224 4MGD 27N 41.9214
225 5HYR EST 41.9214
226 4TV1 36M 41.9214
227 5WGD EST 41.9214
228 5WGQ EST 41.9214
229 2QA8 GEN 41.9214
230 4MG7 27H 41.9214
231 5DX3 EST 41.9214
232 4MG9 27K 41.9214
233 5DXE EST 41.9214
234 4MG8 27J 41.9214
235 4TUZ 36J 41.9214
236 5DXG EST 41.9214
237 2QZO KN1 41.9214
238 4MGB XDH 41.9214
239 1NQ7 ARL 43.6681
240 1N4H REA 43.6681
241 2R40 20E 45.1128
242 1DB1 VDX 45.4148
243 1NRL SRL 45.4148
244 1UUO BRF 45.4545
245 5E7V M7E 45.8515
246 4Q0A 4OA 45.8515
247 5LGA 6VH 45.8515
248 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 45.8515
249 3VRV YSD 46.2882
250 2O4J VD4 46.2882
251 3KFC 61X 48.0349
252 3FAL LO2 48.9083
253 3FAL REA 48.9083
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