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Receptor
PDB id Resolution Class Description Source Keywords
3DCT 2.5 Å EC: 2.3.1.48 FXR WITH SRC1 AND GW4064 HOMO SAPIENS FXR NUCLEAR RECEPTOR GW4064 ALPHA-HELICAL SANDWICH ACTIVALTERNATIVE SPLICING DNA-BINDING METAL-BINDING NUCLEUS REPRESSOR TRANSCRIPTION REGULATION ZINC ZINC-FINGER ACYLTRANSFERASE CHROMOSOMAL REARRANGEMENT PHOSPHOPROTEINPOLYMORPHISM PROTO-ONCOGENE TRANSFERASE UBL CONJUGATIONTRANSCRIPTION-TRANSCRIPTION ACTIVATOR COMPLEX
Ref.: CONFORMATIONALLY CONSTRAINED FARNESOID X RECEPTOR ( AGONISTS: NAPHTHOIC ACID-BASED ANALOGS OF GW 4064. BIOORG.MED.CHEM.LETT. V. 18 4339 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
064 A:1;
Valid;
none;
submit data
542.838 C28 H22 Cl3 N O4 CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DCT 2.5 Å EC: 2.3.1.48 FXR WITH SRC1 AND GW4064 HOMO SAPIENS FXR NUCLEAR RECEPTOR GW4064 ALPHA-HELICAL SANDWICH ACTIVALTERNATIVE SPLICING DNA-BINDING METAL-BINDING NUCLEUS REPRESSOR TRANSCRIPTION REGULATION ZINC ZINC-FINGER ACYLTRANSFERASE CHROMOSOMAL REARRANGEMENT PHOSPHOPROTEINPOLYMORPHISM PROTO-ONCOGENE TRANSFERASE UBL CONJUGATIONTRANSCRIPTION-TRANSCRIPTION ACTIVATOR COMPLEX
Ref.: CONFORMATIONALLY CONSTRAINED FARNESOID X RECEPTOR ( AGONISTS: NAPHTHOIC ACID-BASED ANALOGS OF GW 4064. BIOORG.MED.CHEM.LETT. V. 18 4339 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 3DCT - 064 C28 H22 Cl3 N O4 CC(C)c1c(c....
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 3DCT - 064 C28 H22 Cl3 N 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: 064; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 064 1 1
2 37G 0.482143 0.888889
3 89P 0.469027 0.90566
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DCT; Ligand: 064; Similar sites found with APoc: 208
This union binding pocket(no: 1) in the query (biounit: 3dct.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 5TVI MYR None
2 4V1F BQ1 None
3 1HBK MYR None
4 1DTL BEP None
5 1ZEI CRS None
6 1MID LAP None
7 2YLD CMO None
8 4WGF HX2 None
9 3RV5 DXC None
10 6CB2 OLC 1.2766
11 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.12766
12 5AZC PGT 2.33333
13 2CIX CEJ 2.55319
14 4E70 N7I 2.55319
15 6BR8 6OU 2.55319
16 4N6H EJ4 2.55319
17 1E4I NFG 2.55319
18 3B99 U51 2.55319
19 6BR8 PGV 2.55319
20 6BR9 6OU 2.55319
21 5UC4 83S 2.72727
22 2VPR TDC 2.89855
23 2RH1 CLR 2.97872
24 5CX8 TG6 2.97872
25 1ZED PNP 2.97872
26 4O08 PO6 2.97872
27 4ZXA H8N 2.97872
28 3D9F N6C 2.97872
29 3D9F FAD 2.97872
30 5HGR 45D 2.97872
31 2WOR 2AN 3
32 5V4R MGT 3.08642
33 4DE3 DN8 3.40426
34 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 3.40426
35 4DDY DN6 3.40426
36 5X3R 7Y3 3.41463
37 3B6C SDN 3.4188
38 4JWK CTN 3.62694
39 2OZ5 7XY 3.71622
40 5FPN KYD 3.82979
41 4OKD GLC GLC GLC 3.82979
42 3AQT RCO 4.08163
43 1B4B ARG 4.22535
44 3O01 DXC 4.25532
45 1TZD ADP 4.25532
46 2BHW NEX 4.31034
47 4MRP GSH 4.68085
48 5IM3 DTP 4.68085
49 4OGQ 7PH 5
50 4OGQ UMQ 5
51 4YSX E23 5.10638
52 3ROE THM 5.10638
53 3SFI 3SF 5.10638
54 3GWN FAD 5.26316
55 5LX9 OLB 5.53191
56 6C1R EFD 5.53191
57 3KPE TM3 5.88235
58 4G86 BNT 5.95745
59 4OPC PGT 5.95745
60 4OR7 25U 6.06061
61 5C1M OLC 6.38298
62 6DIO CIT 6.80851
63 2HFK E4H 6.80851
64 4RW3 TDA 7.23404
65 3W54 RNB 7.23404
66 5HCN DAO 7.23404
67 5J32 IPM 7.23404
68 5OCA 9QZ 7.56302
69 2ALG DAO 7.6087
70 1Q7E MET 8.08511
71 3X01 AMP 8.08511
72 4O4Z N2O 8.44156
73 6D28 NEC 8.51064
74 5CHR 4NC 8.75912
75 1TV5 N8E 8.93617
76 4HBM 0Y7 9.16667
77 3KP6 SAL 9.27152
78 4PGK Y69 9.78723
79 1XZ3 ICF 10.3448
80 5UC1 486 10.3604
81 3NB0 G6P 10.6383
82 4OAS 2SW 11.4583
83 5OSW DIU 11.4894
84 1S8G DAO 11.5702
85 5LWY OLB 12.1495
86 5GUE GGS 12.3404
87 4I67 G G G RPC 12.6437
88 2CB8 MYA 12.6437
89 1XVB 3BR 12.9412
90 4URX FK1 13.1915
91 6BVK EAV 13.1915
92 6BVM EBV 13.1915
93 6BVJ EAS 13.1915
94 6BVI EC4 13.1915
95 6BVL EBY 13.1915
96 6D5H FV7 13.1915
97 6D5V FVY 13.1915
98 4RLT FSE 13.2911
99 5X13 HC4 14.2857
100 5URY PAM 14.2857
101 4RYV ZEA 14.8387
102 3NJQ NJQ 15.544
103 5CQG 55C 17.4468
104 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 19.0476
105 5UFS 1TA 22.5532
106 1NHZ 486 22.5532
107 4LSJ LSJ 22.9787
108 1UO5 PIH 23.5294
109 1UO4 PIH 23.5294
110 1YC4 43P 23.8095
111 5N26 CPT 23.8095
112 3V49 PK0 24.6809
113 2AX9 BHM 24.6809
114 1SR7 MOF 25.9574
115 2Q1H AS4 25.9574
116 4OAR 2S0 25.9574
117 2YJD YJD 28.5714
118 3OLL EST 28.5714
119 4J26 EST 28.5714
120 4J24 EST 28.5714
121 5NTP 98E 28.5714
122 1NF8 BOG 28.9855
123 3RY9 1CA 29.7872
124 5L7G 6QE 31.0638
125 5MWY YNU 31.0638
126 4UDB CV7 31.0638
127 1PZL MYR 31.2236
128 5IXK 6EW 31.5789
129 3FS1 MYR 32.1739
130 4POJ 2VP 32.9004
131 4M8E 29V 32.9004
132 5Z84 CHD 33.3333
133 3GYT DL4 33.3333
134 1T0S BML 33.3333
135 2Y69 CHD 33.3333
136 5W97 CHD 33.3333
137 3TDC 0EU 33.3333
138 6C0B PAM 33.3333
139 5LIA 6XN 33.3333
140 5ZCO CHD 33.3333
141 3AHQ FAD 33.3333
142 4DOO DAO 33.3333
143 4Y9J UCC 33.3333
144 2NPA MMB 36.5957
145 3SP6 IL2 37.0213
146 3GZ9 D32 37.8723
147 2E2R 2OH 38.0952
148 2BJ4 OHT 38.2979
149 5AAV GW5 38.2979
150 2QE4 JJ3 38.2979
151 5NTW 98N 38.2979
152 5NI5 8YB 39.1489
153 5UNJ RJW 39.1489
154 1YUC EPH 39.1489
155 6ESN BWE 39.1489
156 2P4Y C03 39.5745
157 3FUR Z12 39.5745
158 5TWO 7MV 39.5745
159 3ET3 ET1 39.5745
160 6FX0 E9T 39.5745
161 1FCZ 156 39.5745
162 2LBD REA 39.5745
163 1RDT 570 39.5745
164 1FM9 9CR 39.5745
165 1RDT L79 39.5745
166 3T03 3T0 39.5745
167 4HEE 14R 39.5745
168 1FM9 570 39.5745
169 6AD9 KK4 39.5745
170 3B1M KRC 39.5745
171 1DKF OLA 40
172 1DKF BMS 40
173 3KMZ EQO 40
174 1N46 PFA 40
175 5K13 6Q7 40
176 4S15 4D8 40
177 1XAP TTB 40.4255
178 4MGA 27L 40.8511
179 4MGD 27N 40.8511
180 4TV1 36M 40.8511
181 5HYR EST 40.8511
182 5WGD EST 40.8511
183 5WGQ EST 40.8511
184 4MG7 27H 40.8511
185 5DXE EST 40.8511
186 2QA8 GEN 40.8511
187 5DX3 EST 40.8511
188 4TUZ 36J 40.8511
189 4MG8 27J 40.8511
190 5DXG EST 40.8511
191 4MG9 27K 40.8511
192 4MGB XDH 40.8511
193 2QZO KN1 40.8511
194 2BCG GER 42.8571
195 1NRL SRL 44.2553
196 5E7V M7E 44.6809
197 4Q0A 4OA 44.6809
198 5LGA 6VH 44.6809
199 3VRV YSD 45.1064
200 2O4J VD4 45.1064
201 2R40 20E 45.1128
202 3KFC 61X 46.383
203 2YVE MBT 47.619
204 5LXT GDP 47.619
205 5LXT 7AK 47.619
206 4QGE 35O 47.619
207 3FAL REA 47.6596
208 3FAL LO2 47.6596
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