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- ACTIVATOR PEPTIDE HOMO SAPIENS FXR BAR NR1H4 BILE ACID RECEPTOR NHR NUCLEAR RECEPTOR ACTIVATOR ALTERNATIVE SPLICING DNA-BINDING METAL-BINDINGNUCLEUS REPRESSOR TRANSCRIPTION TRANSCRIPTION REGULATIONZINC ZINC-FINGER ACYLTRANSFERASE CHROMOSOMAL REARRANGEMENT PHOSPHOPROTEIN POLYMORPHISM PROTO-ONCOGENETRANSFERASE UBL CONJUGATION TRANSCRIPTION/TRANSFERASE COMPLEX TRANSCRIPTION REGULATOR
Ref.: IDENTIFICATION OF A POTENT SYNTHETIC FXR AGONIST WITH AN 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- ACTIVATOR PEPTIDE HOMO SAPIENS FXR BAR NR1H4 BILE ACID RECEPTOR NHR NUCLEAR RECEPTOR ACTIVATOR ALTERNATIVE SPLICING DNA-BINDING METAL-BINDINGNUCLEUS REPRESSOR TRANSCRIPTION TRANSCRIPTION REGULATIONZINC ZINC-FINGER ACYLTRANSFERASE CHROMOSOMAL REARRANGEMENT PHOSPHOPROTEIN POLYMORPHISM PROTO-ONCOGENETRANSFERASE UBL CONJUGATION TRANSCRIPTION/TRANSFERASE COMPLEX TRANSCRIPTION REGULATOR
Ref.: IDENTIFICATION OF A POTENT SYNTHETIC FXR AGONIST WITH AN 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 43 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 30 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 22 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: 137
This union binding pocket(no: 1) in the query (biounit: 3bej.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2YLD CMO 0.008449 0.43481 None
2 4WGF HX2 0.01184 0.41995 None
3 4V3I ASP LEU THR ARG PRO 0.006603 0.44033 1.68067
4 4IA6 EIC 0.01667 0.41843 1.68067
5 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.002919 0.47087 2.10084
6 2Q8H TF4 0.02716 0.40906 2.10084
7 1XMY ROL 0.0233 0.40288 2.10084
8 5B4B LP5 0.008686 0.40233 2.10084
9 1W3R PYR 0.0008361 0.50855 2.31481
10 1E4I NFG 0.01419 0.42163 2.52101
11 5JOG 6LT 0.01011 0.41687 2.94118
12 1RTW MP5 0.02262 0.40773 3.18182
13 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.01092 0.43256 3.36134
14 3GFZ FMN 0.009628 0.41379 3.36134
15 3B6C SDN 0.00174 0.46537 3.4188
16 3TDC 0EU 0.0203 0.43776 3.78151
17 1UUY PPI 0.01357 0.41416 4.19162
18 3WXL ADP 0.01138 0.42417 4.20168
19 1J78 VDY 0.009175 0.42336 4.20168
20 3O01 DXC 0.02058 0.41968 4.20168
21 1GT6 OLA 0.01374 0.40638 4.20168
22 5UI2 EQ3 0.01071 0.40204 4.20168
23 4MRP GSH 0.004384 0.4408 4.62185
24 2WL9 MBD 0.01961 0.41159 4.62185
25 3NGU ADP 0.02154 0.40953 4.63576
26 3KYQ DPV 0.02367 0.4067 5.02513
27 3ROE THM 0.01097 0.41945 5.04202
28 4UCC ZKW 0.02453 0.41638 5.15021
29 1PZ4 PLM 0.007249 0.41188 5.17241
30 3PGL RZX 0.02678 0.40059 5.55556
31 2Q2Y ADP 0.02086 0.41696 6.30252
32 2Q2Y MKR 0.02086 0.41696 6.30252
33 5CQG 55C 0.02055 0.41003 6.30252
34 5UC9 MYR 0.00705 0.42912 6.63717
35 4C1K PEP 0.01632 0.4151 6.72269
36 3W54 RNB 0.008587 0.41224 7.14286
37 3T7V MD0 0.009118 0.42821 7.56302
38 2Q4G CIT 0.02254 0.4078 7.75194
39 1SO0 GAL 0.02006 0.41044 7.98319
40 4RW3 TDA 0.02503 0.43852 8
41 1GEG GLC 0.023 0.42851 8
42 2HHP FLC 0.0003815 0.54716 8.82353
43 1TV5 N8E 0.001923 0.46312 8.82353
44 4HBM 0Y7 0.01173 0.40231 9.16667
45 3KP6 SAL 0.01814 0.42429 9.27152
46 4ARE FLC 0.04284 0.40035 10.084
47 1L0I PSR 0.02227 0.41118 10.2564
48 4LWU 20U 0.01236 0.40482 10.5882
49 4OAS 2SW 0.009309 0.4106 11.4583
50 2CB8 MYA 0.01425 0.4225 12.6437
51 1XVB 3BR 0.002262 0.44878 12.9412
52 5ECP MET 0.006078 0.41824 13.0252
53 5ECP JAA 0.006078 0.41824 13.0252
54 5ECP ATP 0.006411 0.41824 13.0252
55 1JGS SAL 0.01042 0.40423 13.7681
56 3GXO MQA 0.01454 0.41326 14.2857
57 3NJQ NJQ 0.02798 0.40291 15.544
58 3B99 U51 0.008258 0.41699 16
59 3ITA AIC 0.01534 0.41228 16
60 1YC4 43P 0.0003587 0.48215 20
61 2IDO TMP 0.02173 0.41106 20
62 3UP3 XCA 0.0005266 0.43662 20.1681
63 5G5W R8C 0.00002081 0.47141 21.0084
64 3RY9 1CA 0.000008902 0.53824 22.2689
65 3GN8 DEX 0.000004677 0.53813 22.2689
66 1M2Z DEX 0.000008226 0.52763 22.2689
67 4E2J MOF 0.000004774 0.52627 22.2689
68 4P6X HCY 0.00000318 0.5202 22.2689
69 4P6W MOF 0.0000303 0.49328 22.2689
70 5UFS 1TA 0.0000398 0.48841 22.2689
71 1M2Z BOG 0.004576 0.46321 22.2689
72 1NHZ 486 0.0007119 0.43693 22.2689
73 4LSJ LSJ 0.000004255 0.53397 22.6891
74 1UO5 PIH 0.001051 0.5036 23.5294
75 1UO4 PIH 0.005154 0.45902 23.5294
76 5LWY OLB 0.00208 0.44105 24
77 2WOR 2AN 0.01162 0.43028 24
78 5LX9 OLB 0.004579 0.42502 24
79 1S8G DAO 0.007426 0.4192 24
80 4OKD GLC GLC GLC 0.03604 0.40338 24
81 2Y69 CHD 0.04041 0.40092 24
82 3V49 PK0 0.0001482 0.45235 24.3697
83 2QE4 JJ3 0.0001583 0.50016 25.2101
84 5AAV GW5 0.0001907 0.49935 25.2101
85 4J26 EST 0.000006468 0.56546 25.6303
86 4OAR 2S0 0.00001068 0.52279 25.6303
87 2Q1H AS4 0.00001698 0.51981 25.6303
88 1SR7 MOF 0.000003192 0.47184 25.6303
89 4RJD TFP 0.00823 0.43052 25.7576
90 3DBX PLM 0.01022 0.41255 28.2828
91 5L2J 6UL 0.03142 0.40292 28.5714
92 5L2J 70E 0.03326 0.40292 28.5714
93 1NF8 BOG 0.001908 0.47475 28.9855
94 3GYT DL4 0.0001728 0.45566 30.2521
95 5L7G 6QE 0.00000178 0.54387 30.6723
96 4UDB CV7 0.0000107 0.49541 30.6723
97 5IXK 6EW 0.005487 0.40676 31.5789
98 3FS1 MYR 0.0001878 0.48433 31.7391
99 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.01254 0.42871 31.7391
100 1FBY REA 0.0006425 0.43315 31.9328
101 3BJC WAN 0.02521 0.40527 32
102 1ZDT PEF 0.003061 0.41737 32.3651
103 2VDY HCY 0.02431 0.40849 36
104 4HDK 13X 0.03158 0.40016 36
105 3SP6 IL2 0.00001441 0.52292 36.1345
106 2E2R 2OH 0.00001975 0.43218 36.1345
107 4ZOM 4Q3 0.0009852 0.478 36.8889
108 3GZ9 D32 0.00001129 0.42614 37.395
109 2BJ4 OHT 0.00002401 0.50773 37.8151
110 5NTW 98N 0.002698 0.424 37.8151
111 1YOK P6L 0.001368 0.44318 38.6555
112 5APK 76E 0.001218 0.43575 38.6555
113 5UNJ RJW 0.0006503 0.41485 38.6555
114 3FUR Z12 0.000008756 0.55115 39.0756
115 5TWO 7MV 0.000005802 0.53412 39.0756
116 2LBD REA 0.00002111 0.5041 39.0756
117 3KMZ EQO 0.00002484 0.46626 39.4958
118 5K13 6Q7 0.0003423 0.44505 39.4958
119 1N46 PFA 0.0002911 0.43693 39.4958
120 4S15 4D8 0.002529 0.41766 39.4958
121 1FCZ 156 0.00001021 0.50463 39.5745
122 1XAP TTB 0.00007034 0.48776 39.916
123 1DKF OLA 0.0002882 0.48112 40
124 1DKF BMS 0.00007824 0.47635 40
125 5OCA 9QZ 0.003488 0.4769 44
126 4Q0A 4OA 0.0002064 0.47242 44.1176
127 3VRV YSD 0.0000001954 0.62789 44.5378
128 2O4J VD4 0.00000389 0.50086 44.5378
129 5GIC DLC 0.0003141 0.46221 44.5378
130 2R40 20E 0.00001906 0.48705 45.1128
131 3KFC 61X 0.0000000648 0.52344 45.7983
132 3L0E G58 0.00000007173 0.56038 46.2185
133 3FAL LO2 0.000000311 0.51093 47.0588
134 3FAL REA 0.00007358 0.50878 47.0588
135 4IGH 1EA 0.0211 0.41167 48
136 4IGH ORO 0.0211 0.41167 48
137 4IGH FMN 0.0211 0.41167 48
Pocket No.: 2; Query (leader) PDB : 3BEJ; Ligand: MUF; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3bej.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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