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Receptor
PDB id Resolution Class Description Source Keywords
5ICK 2.47 Å EC: 2.3.1.48 A UNIQUE BINDING MODEL OF FXR LBD WITH FEROLINE HOMO SAPIENS COMPLEX TRANSCRIPTION
Ref.: A NOVEL CLASS OF NATURAL FXR MODULATORS WITH A UNIQ OF SELECTIVE CO-REGULATOR ASSEMBLY CHEMBIOCHEM V. 18 721 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FEZ B:501;
A:501;
B:502;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
358.471 C22 H30 O4 C/C/1...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ICK 2.47 Å EC: 2.3.1.48 A UNIQUE BINDING MODEL OF FXR LBD WITH FEROLINE HOMO SAPIENS COMPLEX TRANSCRIPTION
Ref.: A NOVEL CLASS OF NATURAL FXR MODULATORS WITH A UNIQ OF SELECTIVE CO-REGULATOR ASSEMBLY CHEMBIOCHEM V. 18 721 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 1OSV - CHC C26 H44 O4 CC[C@@H]1[....
2 5ICK - FEZ C22 H30 O4 C/C/1=C/CC....
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: FEZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FEZ 1 1
2 27H 0.449438 0.853659
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ICK; Ligand: FEZ; Similar sites found with APoc: 275
This union binding pocket(no: 1) in the query (biounit: 5ick.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4V1F BQ1 None
2 1HBK MYR None
3 1DTL BEP None
4 2YLD CMO None
5 1NU4 MLA None
6 5X13 HC4 None
7 2EVL GAL SPH EIC None
8 1X0P FAD None
9 1ZEI CRS None
10 5U9J GER None
11 2QZT PLM None
12 3RV5 DXC None
13 4REI 3MV None
14 5TVI MYR None
15 6CB2 OLC 1.31004
16 6A0S NDP 1.31004
17 4F4P 0SB 1.31004
18 2IYG FMN 1.6129
19 1YRX FMN 1.65289
20 4V3I ASP LEU THR ARG PRO 1.74672
21 3H2K BOG 1.74672
22 1LRH NLA 1.84049
23 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.18341
24 5B4B LP5 2.18341
25 1XX4 BAM 2.18341
26 1FX8 BOG 2.18341
27 3F3E LEU 2.18341
28 2XN3 ID8 2.62009
29 2XN5 FUN 2.62009
30 1E4I NFG 2.62009
31 6BR8 PGV 2.62009
32 6BR8 6OU 2.62009
33 5C2H 4PX 2.62009
34 5EOB 5QQ 2.62009
35 5C2H 4XU 2.62009
36 3HLX PQQ 2.62009
37 2YVE MBT 2.7027
38 5UC4 83S 2.72727
39 2WOR 2AN 3
40 1A05 IPM 3.05677
41 3UPY FOM 3.05677
42 2RH1 CLR 3.05677
43 3WYJ H78 3.05677
44 4I6G FAD 3.05677
45 4Y9J UCC 3.05677
46 5HGR 45D 3.05677
47 5MBC FMN 3.05677
48 5V4R MGT 3.08642
49 1RTW MP5 3.18182
50 3N7H DE3 3.2
51 3V78 ET 3.36538
52 4KBY C2E 3.38164
53 5X3R 7Y3 3.41463
54 4DE3 DN8 3.49345
55 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 3.49345
56 4B16 NAG 3.49345
57 3R9C ECL 3.49345
58 1NP7 FAD 3.49345
59 2VDY HCY 3.49345
60 3GFZ FMN 3.49345
61 4XNV BUR 3.49345
62 3WUR O4B 3.50877
63 4URN NOV 3.55556
64 3E85 BSU 3.79747
65 1DNP FAD 3.93013
66 5DEY 59T 3.93013
67 1ZGA HMK 3.93013
68 1YC4 43P 3.93013
69 3HP9 CF1 3.93013
70 4DJA DLZ 3.93013
71 4DJA FAD 3.93013
72 4F4S EFO 3.94737
73 5WSY 7UC 4.04624
74 3AQT RCO 4.08163
75 6CHP F0Y 4.34783
76 2BHW NEX 4.36681
77 2J07 HDF 4.36681
78 2J07 FAD 4.36681
79 3BZ3 YAM 4.36681
80 1U3D FAD 4.36681
81 2YPO PHE 4.36681
82 3O01 DXC 4.36681
83 1R6N 434 4.36681
84 2BYC FMN 4.37956
85 4UYW H1S 4.80349
86 4MRP GSH 4.80349
87 4CDN FO1 4.80349
88 4CDN FAD 4.80349
89 2D5X L35 4.96454
90 2W9S TOP 4.96894
91 4OGQ 7PH 5
92 4OGQ UMQ 5
93 1Y7I SAL 5.24017
94 6C7D EOJ 5.24017
95 3SFI 3SF 5.24017
96 3ROE THM 5.24017
97 5WIU AQD 5.24017
98 5UI2 EQ3 5.24017
99 3TGE TGE 5.24017
100 4UBS DIF 5.67686
101 4U63 FAD 5.67686
102 2VVM PRO 5.67686
103 5LX9 OLB 5.67686
104 3KPE TM3 5.88235
105 2VWA PTY 5.94059
106 4G86 BNT 6.11354
107 1QNF HDF 6.11354
108 1QNF FAD 6.11354
109 4M73 SAH 6.11354
110 4M73 M72 6.11354
111 6MVU K4V 6.11354
112 5C1M OLC 6.55022
113 2OBD 2OB 6.55022
114 2Q2Y MKR 6.55022
115 2Q2Y ADP 6.55022
116 5A4W QCT 6.60377
117 5UC9 MYR 6.63717
118 4IAE 1DX 6.87831
119 6DIO CIT 6.9869
120 1T0S BML 6.9869
121 1NX4 AKG 6.9869
122 2BCG GER 7.28155
123 5J32 IPM 7.42358
124 5TDU PCR 7.42358
125 3RMK BML 7.42358
126 5TUX ECH 7.42358
127 4RW3 TDA 7.42358
128 5CSD ACD 7.54717
129 5OCA 9QZ 7.56302
130 2ALG DAO 7.6087
131 5N1X 8HH 7.62712
132 1EWF PC1 7.86026
133 5ZM0 FAD 7.86026
134 5Y24 GLY MET PRO ARG GLY ALA 7.86026
135 5EW9 5VC 7.86026
136 3T58 FAD 7.86026
137 5I8F ML1 7.87879
138 3X01 AMP 8.29694
139 1Q7E MET 8.29694
140 2BP1 FLC 8.29694
141 1TV5 N8E 9.17031
142 3KP6 SAL 9.27152
143 5V3Y 5V8 9.60699
144 4PGK Y69 10.0437
145 1XZ3 ICF 10.3448
146 4WT2 3UD 10.4762
147 3PVT 3HC 10.917
148 4LY9 1YY 10.917
149 4LY9 S6P 10.917
150 3NB0 G6P 10.917
151 1LEK GLU GLN TYR LYS PHE TYR SER VAL 11.1111
152 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 11.3537
153 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 11.6071
154 3AI3 SOE 11.7904
155 4X60 3XV 11.7904
156 3QUZ QUV 11.9617
157 3SCM LGN 12.0773
158 5LWY OLB 12.1495
159 3L9R L9R 12.2449
160 2Y69 CHD 12.5
161 4URG C2E 12.5749
162 2CB8 MYA 12.6437
163 1XVB BHL 12.9412
164 1XVB 3BR 12.9412
165 4URX FK1 13.5371
166 6D5H FV7 13.5371
167 6D5J FV4 13.5371
168 3WHB DCC 13.9175
169 2QCX PF1 14.0684
170 5K52 OCD 14.4105
171 4JX1 CAH 15.0442
172 6GMN F4E 15.4639
173 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 15.7205
174 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 15.7205
175 2HZL PYR 16.1572
176 5Z84 CHD 17.4312
177 5ZCO CHD 17.4312
178 5W97 CHD 17.4312
179 2F2G HMH 17.6471
180 2Q4X HMH 17.6471
181 3QCP FAD 18.7773
182 1NHZ 486 23.1441
183 5UFS 1TA 23.1441
184 1UO4 PIH 23.5294
185 1UO5 PIH 23.5294
186 4LSJ LSJ 23.5808
187 2AX9 BHM 25.3275
188 3V49 PK0 25.3275
189 4OAR 2S0 26.6376
190 1SR7 MOF 26.6376
191 4J24 EST 26.6376
192 2Q1H AS4 26.6376
193 2YJD YJD 26.6376
194 4J26 EST 26.6376
195 4X6F 3XU 26.6667
196 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 28
197 5WL1 D3D 28.2828
198 5WL1 CUY 28.2828
199 5U98 1KX 28.2828
200 1NF8 BOG 28.5024
201 5NTP 98E 28.821
202 3OLL EST 29.6943
203 3RY9 1CA 30.5677
204 1PZL MYR 31.2236
205 5NI5 8YB 31.441
206 4QJR PIZ 31.8367
207 5L7G 6QE 31.8777
208 4UDB CV7 31.8777
209 5MWY YNU 31.8777
210 1G2N EPH 32.3144
211 4POJ 2VP 33.1878
212 4M8E 29V 33.1878
213 3FS1 MYR 33.4783
214 1YMT DR9 33.6245
215 1YP0 PEF 34.9345
216 5IXK 6EW 36.4035
217 1HG4 LPP 37.1179
218 2NPA MMB 37.5546
219 3SP6 IL2 37.9913
220 3GZ9 D32 38.8646
221 5AAV GW5 39.3013
222 2QE4 JJ3 39.3013
223 2BJ4 OHT 39.3013
224 5NTW 98N 40.1747
225 6ESN BWE 40.1747
226 1YUC EPH 40.1747
227 5APK 76E 40.1747
228 5UNJ RJW 40.1747
229 6FX0 E9T 40.6114
230 2P4Y C03 40.6114
231 1FCZ 156 40.6114
232 2LBD REA 40.6114
233 1FM9 570 40.6114
234 3FUR Z12 40.6114
235 3ET3 ET1 40.6114
236 5TWO 7MV 40.6114
237 6AD9 KK4 40.6114
238 1RDT 570 40.6114
239 1RDT L79 40.6114
240 1FM9 9CR 40.6114
241 4WPF 3SN 40.6114
242 1DKF BMS 41.048
243 1N46 PFA 41.048
244 1N83 CLR 41.048
245 4S15 4D8 41.048
246 5K13 6Q7 41.048
247 1DKF OLA 41.048
248 3KMZ EQO 41.048
249 1XAP TTB 41.4847
250 4TV1 36M 41.9214
251 4MGD 27N 41.9214
252 2QZO KN1 41.9214
253 4MG9 27K 41.9214
254 4MG8 27J 41.9214
255 4MG7 27H 41.9214
256 5DXE EST 41.9214
257 4TUZ 36J 41.9214
258 5WGD EST 41.9214
259 5WGQ EST 41.9214
260 2QA8 GEN 41.9214
261 5DXG EST 41.9214
262 4MGA 27L 41.9214
263 5DX3 EST 41.9214
264 4MGB XDH 41.9214
265 5HYR EST 41.9214
266 2R40 20E 45.1128
267 1DB1 VDX 45.4148
268 1NRL SRL 45.4148
269 5LGA 6VH 45.8515
270 5E7V M7E 45.8515
271 3VRV YSD 46.2882
272 2O4J VD4 46.2882
273 3KFC 61X 48.0349
274 3FAL LO2 48.9083
275 3FAL REA 48.9083
Pocket No.: 2; Query (leader) PDB : 5ICK; Ligand: FEZ; Similar sites found with APoc: 35
This union binding pocket(no: 2) in the query (biounit: 5ick.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1MID LAP None
2 4WGF HX2 None
3 2VBQ BSJ None
4 4UMJ BFQ 1.74672
5 3QPB URA 1.74672
6 5XDT ZI7 1.74672
7 5W8X UDP 2.18341
8 5YB7 FAD 2.62009
9 5YB7 ORN 2.62009
10 2GJ5 VD3 3.7037
11 4MNS 2AX 3.77358
12 5MW4 5JU 3.93013
13 2EAE FUC 3.93013
14 1ZBQ NAD 4.36681
15 2GU8 796 4.36681
16 1RM0 NAI 4.80349
17 2JFZ DGL 5.67686
18 2JFZ 003 5.67686
19 2UUU PL3 5.67686
20 2UUU FAD 5.67686
21 3LN0 52B 5.67686
22 3IS2 FAD 5.84416
23 3D72 FAD 6.04027
24 1JU4 BEZ 6.11354
25 1GZ6 NAI 6.55022
26 2HJR CIT 6.55022
27 3W54 RNB 7.42358
28 3H78 BE2 9.17031
29 4DXJ IPE 9.17031
30 3G5D 1N1 9.60699
31 1L0I PSR 10.2564
32 4XB4 45D 11.1842
33 4OAS 2SW 11.4583
34 5ECP ATP 13.5371
35 5U97 PIT 45.4545
Pocket No.: 3; Query (leader) PDB : 5ICK; Ligand: FEZ; Similar sites found with APoc: 57
This union binding pocket(no: 3) in the query (biounit: 5ick.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4KBS PX2 None
2 1UVC STE None
3 1U70 NDP None
4 1U70 MTX None
5 3OJI PYV 1.0582
6 4EKQ NPO 1.06952
7 3LLI FAD 2.18341
8 5A8E XTK 2.18341
9 5VRH OLB 2.18341
10 3ZQE DXC 2.62009
11 3B99 U51 2.62009
12 4W6Z ETF 3.05677
13 3A76 SPD 3.40909
14 4EXO PYR 3.42466
15 2WPB ZZI 3.93013
16 1B4B ARG 4.22535
17 2OBF F83 4.36681
18 2OBF SAH 4.36681
19 4JLZ UTP 4.36681
20 3TL1 JRO 4.40252
21 5BVT PAM 5.22388
22 4X8D AVI 5.24017
23 2WTN FER 5.24017
24 3F8D FAD 5.67686
25 5L1O 7PF 6.55022
26 1HQS CIT 6.9869
27 3HYW DCQ 6.9869
28 2OZ5 7XY 6.9869
29 2HFK E4H 6.9869
30 4NC7 I3C 7.07071
31 3UMV FAD 7.42358
32 1OIJ AKG 8.29694
33 4O4Z N2O 8.44156
34 1ITU CIL 8.73362
35 2AIB ERG 9.18367
36 5YJI 8WO 9.60699
37 5YJI SAH 9.60699
38 5OLK DTP 9.60699
39 5YJF 8WO 10.0437
40 5YJF SAH 10.0437
41 5FQK 6NT 10.4089
42 1J3I NDP 11.8902
43 1J3I WRA 11.8902
44 1Q6I FK5 12.0536
45 5B0I BOG 12.2271
46 3L9R L9Q 12.2449
47 4WES HCA 12.6638
48 2IDO TMP 12.9032
49 6D5L FW7 13.5371
50 6D59 FVJ 13.5371
51 6D5M FW4 13.5371
52 6D5E FVG 13.5371
53 6D5G FVD 13.5371
54 6D56 FVM 13.5371
55 6D55 FWA 13.5371
56 2R40 EPH 45.1128
57 4Q0A 4OA 45.8515
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