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 43 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 355 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 272 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5ick.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5ICK; Ligand: FEZ; Similar sites found: 9
This union binding pocket(no: 2) in the query (biounit: 5ick.bio2) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5U9J GER 0.03166 0.41379 None
2 1GEG GLC 0.02788 0.44312 3.05677
3 5V4R MGT 0.02304 0.43145 3.08642
4 1LNX URI 0.03187 0.41712 3.7037
5 2FDW D3G 0.00408 0.45672 5.67686
6 3IX9 MTX 0.0191 0.40355 5.78947
7 4AG5 ADP 0.02104 0.42589 9.17031
8 3KP6 SAL 0.02351 0.43101 9.27152
9 3DFR MTX 0.0171 0.41608 12.963
Pocket No.: 3; Query (leader) PDB : 5ICK; Ligand: FEZ; Similar sites found: 127
This union binding pocket(no: 3) in the query (biounit: 5ick.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RV5 DXC 0.01335 0.41918 None
2 1UVC STE 0.01214 0.40234 None
3 1U70 MTX 0.02667 0.4022 None
4 1U70 NDP 0.02667 0.4022 None
5 1YRX FMN 0.005778 0.41097 1.65289
6 3LLI FAD 0.007248 0.41101 2.18341
7 5A8E XTK 0.008917 0.40251 2.18341
8 5B4B LP5 0.01448 0.40145 2.18341
9 2YVE MBT 0.00223 0.40776 2.7027
10 3WYJ H78 0.03626 0.40755 3.05677
11 5HGR 45D 0.0157 0.40447 3.05677
12 5MBC FMN 0.004199 0.40013 3.05677
13 3E85 BSU 0.003532 0.43882 3.79747
14 5DEY 59T 0.01575 0.40547 3.93013
15 1DNP FAD 0.009827 0.40509 3.93013
16 2OBF SAH 0.01617 0.41169 4.36681
17 2OBF F83 0.01617 0.41169 4.36681
18 2BYC FMN 0.01189 0.40043 4.37956
19 4CDN FO1 0.02508 0.40669 4.80349
20 4CDN FAD 0.01047 0.40523 4.80349
21 5BVT PAM 0.005839 0.40543 5.22388
22 2WTN FER 0.01464 0.40801 5.24017
23 5UI2 EQ3 0.01539 0.40376 5.24017
24 5LX9 OLB 0.006677 0.41199 5.67686
25 5U7D 19F 0.0101 0.40593 5.67686
26 4M73 M72 0.007443 0.42269 6.11354
27 4M73 SAH 0.007846 0.42057 6.11354
28 5L1O 7PF 0.02245 0.40515 6.55022
29 2Q2Y ADP 0.023 0.4008 6.55022
30 2Q2Y MKR 0.02193 0.4008 6.55022
31 3UMV FAD 0.008586 0.40772 7.42358
32 5CSD ACD 0.02359 0.40028 7.54717
33 3T58 FAD 0.01556 0.40001 7.86026
34 1TV5 N8E 0.004649 0.44555 9.17031
35 2AIB ERG 0.007245 0.40956 9.18367
36 4WT2 3UD 0.01051 0.40516 10.4762
37 4LY9 1YY 0.01339 0.41817 10.917
38 4LY9 S6P 0.01344 0.41724 10.917
39 3QUZ QUV 0.02185 0.4111 11.9617
40 3SCM LGN 0.03044 0.40623 12.0773
41 3L9R L9Q 0.01459 0.40483 12.2449
42 3L9R L9R 0.01529 0.40388 12.2449
43 1XVB BHL 0.006206 0.42741 12.9412
44 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.02153 0.40491 15.7205
45 3QCP FAD 0.003705 0.42252 18.7773
46 5UFS 1TA 0.001175 0.41811 23.1441
47 1NHZ 486 0.003756 0.41372 23.1441
48 4LSJ LSJ 0.00004921 0.49739 23.5808
49 2AX9 BHM 0.0004735 0.48059 25.3275
50 3V49 PK0 0.0005627 0.45711 25.3275
51 1SR7 MOF 0.0000701 0.50776 26.6376
52 4OAR 2S0 0.00003996 0.49896 26.6376
53 2YJD YJD 0.0003862 0.44559 26.6376
54 2Q1H AS4 0.0006152 0.44553 26.6376
55 4J26 EST 0.0006302 0.42734 26.6376
56 4J24 EST 0.0008009 0.42329 26.6376
57 5L2J 70E 0.02451 0.41721 28.5714
58 5L2J 6UL 0.02428 0.41623 28.5714
59 3BZF VAL MET ALA PRO ARG ALA LEU LEU LEU 0.01603 0.40294 28.866
60 3OLL EST 0.0003781 0.44593 29.6943
61 3RY9 1CA 0.0004454 0.45613 30.5677
62 1PZL MYR 0.00156 0.42394 31.2236
63 4QJR PIZ 0.002363 0.43119 31.8367
64 5L7G 6QE 0.0001128 0.48389 31.8777
65 4UDB CV7 0.0002486 0.43344 31.8777
66 1G2N EPH 0.002872 0.42418 32.3144
67 1FBY REA 0.0002018 0.47485 33.1878
68 4POJ 2VP 0.0002579 0.47017 33.1878
69 4M8E 29V 0.0007293 0.44847 33.1878
70 3FS1 MYR 0.0007085 0.43366 33.4783
71 1YMT DR9 0.00264 0.4321 33.6245
72 1YP0 PEF 0.004333 0.41463 34.9345
73 5IXK 6EW 0.001549 0.43035 36.4035
74 4ZOM 4Q3 0.001099 0.4233 36.8889
75 1HG4 LPP 0.007785 0.40962 37.1179
76 2NPA MMB 0.001325 0.41837 37.5546
77 3SP6 IL2 0.00007293 0.48528 37.9913
78 5AAV GW5 0.001593 0.46834 39.3013
79 2QE4 JJ3 0.003333 0.45041 39.3013
80 2BJ4 OHT 0.001132 0.43625 39.3013
81 5NTW 98N 0.001274 0.44924 40.1747
82 1YUC EPH 0.001158 0.44326 40.1747
83 5APJ 76E 0.002374 0.43562 40.1747
84 5APK 76E 0.002728 0.43146 40.1747
85 5UNJ RJW 0.003999 0.4036 40.1747
86 1FCZ 156 0.00005755 0.49878 40.6114
87 1FM9 570 0.0001326 0.49362 40.6114
88 1RDT 570 0.00008843 0.49259 40.6114
89 2LBD REA 0.0001236 0.48618 40.6114
90 3FUR Z12 0.0007559 0.4765 40.6114
91 3ET3 ET1 0.0002368 0.46559 40.6114
92 5TWO 7MV 0.0004179 0.45493 40.6114
93 1RDT L79 0.0005735 0.449 40.6114
94 1FM9 9CR 0.001226 0.43474 40.6114
95 4WPF 3SN 0.003411 0.42253 40.6114
96 1DKF BMS 0.0001198 0.48274 41.048
97 3KMZ EQO 0.0005983 0.45936 41.048
98 5K13 6Q7 0.0008093 0.44456 41.048
99 1N46 PFA 0.001492 0.44007 41.048
100 1N83 CLR 0.003135 0.42416 41.048
101 1DKF OLA 0.001116 0.41932 41.048
102 4S15 4D8 0.004389 0.41263 41.048
103 1XAP TTB 0.0001036 0.4811 41.4847
104 4MGB XDH 0.00007537 0.47965 41.9214
105 4MGD 27N 0.00004794 0.47751 41.9214
106 4MG8 27J 0.0001221 0.4599 41.9214
107 2QZO KN1 0.0002913 0.45947 41.9214
108 4MG7 27H 0.0002348 0.4584 41.9214
109 4TUZ 36J 0.000199 0.44739 41.9214
110 5DXE EST 0.0006233 0.43293 41.9214
111 2QA8 GEN 0.0007117 0.4305 41.9214
112 5HYR EST 0.0008891 0.42774 41.9214
113 5DX3 EST 0.001533 0.41514 41.9214
114 5DXG EST 0.003167 0.40293 41.9214
115 2R40 20E 0.00001754 0.52361 45.1128
116 2R40 EPH 0.004326 0.42248 45.1128
117 1DB1 VDX 0.00000961 0.54863 45.4148
118 1NRL SRL 0.0001119 0.47965 45.4148
119 5LGA 6VH 0.0000007122 0.60378 45.8515
120 5E7V M7E 0.000001466 0.57995 45.8515
121 4Q0A 4OA 0.002302 0.42092 45.8515
122 3VRV YSD 0.000002161 0.59945 46.2882
123 5GIC DLC 0.0003757 0.47164 46.2882
124 2O4J VD4 0.000009166 0.46979 46.2882
125 3KFC 61X 0.0000005619 0.60475 48.0349
126 3FAL LO2 0.0000005793 0.60219 48.9083
127 3FAL REA 0.0008799 0.42482 48.9083
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