-->
Receptor
PDB id Resolution Class Description Source Keywords
3BEJ 1.9 Å EC: 2.3.1.48 STRUCTURE OF HUMAN FXR IN COMPLEX WITH MFA-1 AND CO-ACTIVATO HOMO SAPIENS FXR BAR NR1H4 BILE ACID RECEPTOR NHR NUCLEAR RECEPTOR ACTIVATOR ALTERNATIVE SPLICING DNA-BINDING METAL-BINDINGNUCLEUS REPRESSOR TRANSCRIPTION TRANSCRIPTION REGULATIONZINC-FINGER ACYLTRANSFERASE CHROMOSOMAL REARRANGEMENT PHOSPHOPROTEIN POLYMORPHISM PROTO-ONCOGENE TRANSFERASE CONJUGATION TRANSCRIPTION-TRANSFERASE COMPLEX TRANSCRIPTIREGULATOR
Ref.: IDENTIFICATION OF A POTENT SYNTHETIC FXR AGONIST WI UNEXPECTED MODE OF BINDING AND ACTIVATION. PROC.NATL.ACAD.SCI.USA V. 105 5337 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MUF A:473;
B:1;
Valid;
Valid;
none;
none;
submit data
420.541 C27 H32 O4 C[C@]...
YT3 A:1;
B:2;
Invalid;
Invalid;
none;
none;
submit data
88.906 Y [Y+3]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BEJ 1.9 Å EC: 2.3.1.48 STRUCTURE OF HUMAN FXR IN COMPLEX WITH MFA-1 AND CO-ACTIVATO HOMO SAPIENS FXR BAR NR1H4 BILE ACID RECEPTOR NHR NUCLEAR RECEPTOR ACTIVATOR ALTERNATIVE SPLICING DNA-BINDING METAL-BINDINGNUCLEUS REPRESSOR TRANSCRIPTION TRANSCRIPTION REGULATIONZINC-FINGER ACYLTRANSFERASE CHROMOSOMAL REARRANGEMENT PHOSPHOPROTEIN POLYMORPHISM PROTO-ONCOGENE TRANSFERASE CONJUGATION TRANSCRIPTION-TRANSFERASE COMPLEX TRANSCRIPTIREGULATOR
Ref.: IDENTIFICATION OF A POTENT SYNTHETIC FXR AGONIST WI UNEXPECTED MODE OF BINDING AND ACTIVATION. PROC.NATL.ACAD.SCI.USA V. 105 5337 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 3BEJ - MUF C27 H32 O4 C[C@]12CC[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 3BEJ - MUF C27 H32 O4 C[C@]12CC[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 3BEJ - MUF C27 H32 O4 C[C@]12CC[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MUF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MUF 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BEJ; Ligand: MUF; Similar sites found with APoc: 244
This union binding pocket(no: 1) in the query (biounit: 3bej.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1HBK MYR None
2 4V1F BQ1 None
3 1DTL BEP None
4 2YLD CMO None
5 3RV5 DXC None
6 4WGF HX2 None
7 5TVI MYR None
8 1ZEI CRS None
9 1Y75 NAG None
10 1UVC STE None
11 5TVI O8N None
12 2QZT PLM None
13 6CB2 OLC 1.2605
14 4V3I ASP LEU THR ARG PRO 1.68067
15 4IA6 EIC 1.68067
16 2GWH PCI 2.10084
17 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.10084
18 1FX8 BOG 2.10084
19 5NM7 GLY 2.10084
20 1XMY ROL 2.10084
21 5B4B LP5 2.10084
22 2Q8G AZX 2.10084
23 1I06 TZL 2.22222
24 1W3R PYR 2.31481
25 5AZC PGT 2.33333
26 6BR8 PGV 2.52101
27 6BR8 6OU 2.52101
28 1E4I NFG 2.52101
29 6BR9 PGV 2.52101
30 5UC4 83S 2.72727
31 5HGR 45D 2.94118
32 2RH1 CLR 2.94118
33 5JOG 6LT 2.94118
34 4ZXA H8N 2.94118
35 1RTW MP5 3.18182
36 4DE3 DN8 3.36134
37 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 3.36134
38 3GFZ FMN 3.36134
39 5X3R 7Y3 3.41463
40 3B6C SDN 3.4188
41 5MWE TCE 3.7037
42 3TDC 0EU 3.78151
43 1GNI OLA 3.78151
44 6C0B PAM 3.84615
45 5CXI 5TW 3.94089
46 4F4S EFO 3.94737
47 5IJJ I6P 4.16667
48 1UUY PPI 4.19162
49 1R6N 434 4.20168
50 3WXL ADP 4.20168
51 1J78 VDY 4.20168
52 3O01 DXC 4.20168
53 1GT6 OLA 4.20168
54 5UI2 EQ3 4.20168
55 2BHW NEX 4.31034
56 3E70 GDP 4.62185
57 4MRP GSH 4.62185
58 5ZQ4 AMP 4.62185
59 2WL9 MBD 4.62185
60 3NGU ADP 4.63576
61 6CED EYA 4.6729
62 2D5X L35 4.96454
63 4OGQ 7PH 5
64 4OGQ UMQ 5
65 3KYQ DPV 5.02513
66 3ROE THM 5.04202
67 2B56 U5P 5.04202
68 4UCC ZKW 5.15021
69 1PZ4 PLM 5.17241
70 3GWN FAD 5.26316
71 3PGL RZX 5.55556
72 5FH7 5XL 5.64516
73 6B5Q PPI CZS 2KY MLY 1XY 5.77778
74 3KPE TM3 5.88235
75 4OPC PGT 5.88235
76 2Q2Y ADP 6.30252
77 2Q2Y MKR 6.30252
78 5CQG 55C 6.30252
79 3ABA FLI 6.30252
80 5UC9 MYR 6.63717
81 6DIO CIT 6.72269
82 4C1K PEP 6.72269
83 2OZ5 7XY 6.72269
84 3TAO PGH 6.74157
85 3W54 RNB 7.14286
86 4OB6 S2T 7.14286
87 5URY PAM 7.53425
88 1BGQ RDC 7.55556
89 3T7V MD0 7.56302
90 2Q4G CIT 7.75194
91 3X01 AMP 7.98319
92 3RMK BML 7.98319
93 1SO0 GAL 7.98319
94 2Q6B HR2 7.98319
95 2BCG GER 8
96 4RW3 TDA 8
97 1GEG GLC 8
98 6D28 NEC 8.40336
99 4O4Z N2O 8.44156
100 5CHR 4NC 8.75912
101 2HHP FLC 8.82353
102 1TV5 N8E 8.82353
103 4HBM 0Y7 9.16667
104 3KP6 SAL 9.27152
105 4PGK Y69 9.66387
106 4ARE FLC 10.084
107 1L0I PSR 10.2564
108 5UC1 486 10.3604
109 3NB0 G6P 10.5042
110 4LWU 20U 10.5882
111 5OSW DIU 11.3445
112 4OAS 2SW 11.4583
113 1Q7E MET 12
114 3KO0 TFP 12
115 5W7B MYR 12.605
116 5B0I BOG 12.605
117 2CB8 MYA 12.6437
118 1XVB 3BR 12.9412
119 1RV1 IMZ 12.9412
120 4URX HXY 13.0252
121 4URX FK1 13.0252
122 6BVK EAV 13.0252
123 5ECP MET 13.0252
124 5ECP JAA 13.0252
125 5ECP ATP 13.0252
126 6BVM EBV 13.0252
127 6BVJ EAS 13.0252
128 6BVL EBY 13.0252
129 6BVI EC4 13.0252
130 6D5V FVY 13.0252
131 1JGS SAL 13.7681
132 3GXO MQA 14.2857
133 4RYV ZEA 14.8387
134 3NJQ NJQ 15.544
135 2A1L PCW 16
136 3B99 U51 16
137 3ITA AIC 16
138 5Y02 HBX 18.6916
139 1YC4 43P 20
140 2IDO TMP 20
141 2YI0 YI0 20
142 3AQT RCO 20
143 3UP3 XCA 20.1681
144 5G5W R8C 21.0084
145 5V03 658 21.5686
146 4P6X HCY 22.2689
147 3RY9 1CA 22.2689
148 3GN8 DEX 22.2689
149 1M2Z DEX 22.2689
150 4E2J MOF 22.2689
151 4P6W MOF 22.2689
152 5UFS 1TA 22.2689
153 1M2Z BOG 22.2689
154 1NHZ 486 22.2689
155 4LSJ LSJ 22.6891
156 1UO5 PIH 23.5294
157 1UO4 PIH 23.5294
158 5LX9 OLB 24
159 5LWY OLB 24
160 2WOR 2AN 24
161 5W97 CHD 24
162 5Z84 CHD 24
163 1S8G DAO 24
164 5ZCO CHD 24
165 2Y69 CHD 24
166 1T0S BML 24
167 4OKD GLC GLC GLC 24
168 2AX9 BHM 24.3697
169 3V49 PK0 24.3697
170 5AAV GW5 25.2101
171 2QE4 JJ3 25.2101
172 4J26 EST 25.6303
173 1SR7 MOF 25.6303
174 2Q1H AS4 25.6303
175 4OAR 2S0 25.6303
176 4RJD TFP 25.7576
177 5NTP 98E 27.7311
178 4G86 BNT 28
179 4YSX E23 28
180 5N26 CPT 28
181 3QUZ QUV 28
182 4Y9J UCC 28
183 5C9J DAO 28.2828
184 3DBX PLM 28.2828
185 3HUJ AGH 28.2828
186 5WL1 CUY 28.2828
187 1NF8 BOG 28.9855
188 3GYT DL4 30.2521
189 5X8Q 82R 30.2521
190 5L7G 6QE 30.6723
191 5MWY YNU 30.6723
192 4UDB CV7 30.6723
193 5IXK 6EW 31.5789
194 3FS1 MYR 31.7391
195 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 31.7391
196 5XJ7 87O 32
197 2Z7I 742 32
198 3BJC WAN 32
199 2XN3 ID8 32
200 1ZDT PEF 32.3651
201 2YVE MBT 36
202 2VDY HCY 36
203 4HDK 13X 36
204 3SP6 IL2 36.1345
205 2E2R 2OH 36.1345
206 3GZ9 D32 37.395
207 2BJ4 OHT 37.8151
208 5NTW 98N 37.8151
209 1YOK P6L 38.6555
210 5UNJ RJW 38.6555
211 1YUC EPH 38.6555
212 5APK 76E 38.6555
213 2P4Y C03 39.0756
214 3FUR Z12 39.0756
215 5TWO 7MV 39.0756
216 2LBD REA 39.0756
217 6AD9 KK4 39.0756
218 3B1M KRC 39.0756
219 1N46 PFA 39.4958
220 3KMZ EQO 39.4958
221 5K13 6Q7 39.4958
222 4S15 4D8 39.4958
223 1N83 CLR 39.4958
224 1FCZ 156 39.5745
225 1XAP TTB 39.916
226 1DKF OLA 40
227 1DKF BMS 40
228 2O1V ADP 40
229 5A4W QCT 40
230 5OCA 9QZ 44
231 4Q0A 4OA 44.1176
232 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 44.1176
233 3VRV YSD 44.5378
234 2O4J VD4 44.5378
235 5XPL 8C9 44.5378
236 2R40 20E 45.1128
237 3KFC 61X 45.7983
238 3L0E G58 46.2185
239 3FAL LO2 47.0588
240 3FAL REA 47.0588
241 6FX0 E9T 48
242 4IGH FMN 48
243 4IGH ORO 48
244 4IGH 1EA 48
Pocket No.: 2; Query (leader) PDB : 3BEJ; Ligand: MUF; Similar sites found with APoc: 45
This union binding pocket(no: 2) in the query (biounit: 3bej.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1MID LAP None
2 5X13 HC4 None
3 5MT9 ARG None
4 5MT9 SRO None
5 2DW7 SRT 2.10084
6 5UIJ TYD 2.10084
7 1TO9 HMH 2.30769
8 2CIX CEJ 2.52101
9 3HKW IX6 2.52101
10 2JHP GUN 2.94118
11 5V4R MGT 3.08642
12 5X80 SAL 3.125
13 3WMX THR 3.36134
14 4URN NOV 3.55556
15 4JWK CTN 3.62694
16 2F67 12B 3.72671
17 4MA7 P2Z 3.75587
18 2UW1 GVM 3.78151
19 5LIA 6XN 3.78151
20 5IUY BOG 3.78151
21 2IYG FMN 4.83871
22 2WTN FER 5.04202
23 2AK3 AMP 5.75221
24 4DZ1 DAL 5.88235
25 5C1M OLC 6.30252
26 4MIB 28M 6.30252
27 5CX6 CDP 6.30252
28 2E40 LGC 6.72269
29 5TUX ECH 7.14286
30 5J32 IPM 7.14286
31 4IAE 1DX 7.40741
32 4RW3 SHV 8
33 5FQK 6NT 10.4089
34 3TFC PEP 10.5042
35 6D5H FV7 13.0252
36 6D5J FV4 13.0252
37 6D5M FW4 13.0252
38 6D5L FW7 13.0252
39 1WMA AB3 13.8655
40 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 15.126
41 5NNT DPV 16.2162
42 4YV5 SVR 24
43 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 32
44 4P42 PEE 32
45 1YMT DR9 32.3529
APoc FAQ
Feedback