Receptor
PDB id Resolution Class Description Source Keywords
3RUU 2.5 Å EC: 2.3.1.48 FXR WITH SRC1 AND GSK237 HOMO SAPIENS NUCLEAR RECEPTOR ALPHA-HELICAL SANDWICH TRANSCRIPTION FACTTRANSCRIPTION CO-FACTORS BILE ACID FARNESOID TRANSCRIPTIREGULATOR
Ref.: CONFORMATIONALLY CONSTRAINED FARNESOID X RECEPTOR ( AGONISTS: ALTERNATIVE REPLACEMENTS OF THE STILBENE. BIOORG.MED.CHEM.LETT. V. 21 6154 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
37G A:1;
Valid;
none;
submit data
521.391 C28 H22 Cl2 N2 O4 CC(C)...
SO4 A:2;
A:473;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RUU 2.5 Å EC: 2.3.1.48 FXR WITH SRC1 AND GSK237 HOMO SAPIENS NUCLEAR RECEPTOR ALPHA-HELICAL SANDWICH TRANSCRIPTION FACTTRANSCRIPTION CO-FACTORS BILE ACID FARNESOID TRANSCRIPTIREGULATOR
Ref.: CONFORMATIONALLY CONSTRAINED FARNESOID X RECEPTOR ( AGONISTS: ALTERNATIVE REPLACEMENTS OF THE STILBENE. BIOORG.MED.CHEM.LETT. V. 21 6154 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 3RUU - 37G C28 H22 Cl2 N2 O4 CC(C)c1c(c....
2 3P89 - 89P C29 H22 Cl2 N2 O4 CC(C)c1c(c....
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: 37G; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 37G 1 1
2 89P 0.596154 0.909091
3 064 0.482143 0.888889
4 643 0.41129 0.806452
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RUU; Ligand: 37G; Similar sites found: 111
This union binding pocket(no: 1) in the query (biounit: 3ruu.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RV5 DXC 0.0001245 0.48587 None
2 4REI 3MV 0.01432 0.42749 None
3 4WGF HX2 0.028 0.40287 None
4 1U8X G6P 0.02324 0.41334 1.31004
5 5AEW BNL 0.04157 0.40063 2.62009
6 5CX8 TG6 0.01537 0.42242 3.05677
7 3UPY FOM 0.02153 0.41365 3.05677
8 4ZXA H8N 0.02774 0.40597 3.05677
9 4M26 AKG 0.03821 0.40335 3.05677
10 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.04057 0.40391 3.49345
11 4UY1 TJM 0.008419 0.42409 3.81679
12 4OKD GLC GLC GLC 0.02829 0.41474 3.93013
13 5F2T PLM 0.01537 0.40413 3.93013
14 4F4S EFO 0.02984 0.40835 3.94737
15 2HJ3 FAD 0.009911 0.40014 4.8
16 3KYQ DPV 0.002543 0.46493 5.02513
17 5BVT PAM 0.007615 0.4082 5.22388
18 3SHZ 5CO 0.01734 0.41248 5.24017
19 4YSX E23 0.03213 0.40663 5.24017
20 5LX9 OLB 0.003857 0.43638 5.67686
21 4OPC PGT 0.04368 0.4018 6.11354
22 5UC9 MYR 0.01121 0.42633 6.63717
23 4RW3 TDA 0.02731 0.41553 7.42358
24 5OCA 9QZ 0.01669 0.42927 7.56302
25 1QY8 RDI 0.007579 0.41855 8.73362
26 4HBM 0Y7 0.0122 0.40885 9.16667
27 1TV5 N8E 0.006262 0.4443 9.17031
28 4OAS 2SW 0.007465 0.41184 11.4583
29 5LWY OLB 0.003742 0.43701 12.1495
30 2CB8 MYA 0.01778 0.42432 12.6437
31 5CQG 55C 0.01949 0.4222 17.9039
32 5UFS 1TA 0.00006114 0.49058 23.1441
33 1NHZ 486 0.0002881 0.4225 23.1441
34 4LSJ LSJ 0.000002948 0.48647 23.5808
35 2AX9 BHM 0.0001005 0.47767 25.3275
36 3V49 PK0 0.00008462 0.45127 25.3275
37 4RJD TFP 0.02848 0.40943 25.7576
38 2YJD YJD 0.000008625 0.55612 26.6376
39 1SR7 MOF 0.00001382 0.50003 26.6376
40 4OAR 2S0 0.000008593 0.46299 26.6376
41 2Q1H AS4 0.00001376 0.45454 26.6376
42 4J26 EST 0.000008066 0.43233 26.6376
43 4J24 EST 0.00001125 0.4292 26.6376
44 1NF8 BOG 0.002114 0.48266 28.5024
45 3OLL EST 0.000004718 0.45308 29.6943
46 3RY9 1CA 0.000007007 0.55374 30.5677
47 1PZL MYR 0.001111 0.45314 31.2236
48 3GYT DL4 0.00005787 0.4549 31.441
49 4UDB CV7 0.00002325 0.49881 31.8777
50 5L7G 6QE 0.000003936 0.48932 31.8777
51 4M8E 29V 0.0001527 0.47381 33.1878
52 1FBY REA 0.0002479 0.4609 33.1878
53 4POJ 2VP 0.00007923 0.44783 33.1878
54 5IXK 6EW 0.0113 0.40063 36.4035
55 4ZOM 4Q3 0.0009907 0.4614 36.8889
56 2E2R 2OH 0.00003638 0.48837 37.5546
57 2NPA MMB 0.002352 0.42708 37.5546
58 3SP6 IL2 0.00004438 0.43644 37.9913
59 3GZ9 D32 0.00007309 0.4197 38.8646
60 2QE4 JJ3 0.0003949 0.46422 39.3013
61 2BJ4 OHT 0.00004368 0.44179 39.3013
62 5UNJ RJW 0.002217 0.44353 40.1747
63 5APJ 76E 0.001094 0.42291 40.1747
64 1YUC EPH 0.001714 0.41065 40.1747
65 5NTW 98N 0.001779 0.40582 40.1747
66 5APK 76E 0.003271 0.40305 40.1747
67 5TWO 7MV 0.00002423 0.51783 40.6114
68 3FUR Z12 0.00006085 0.49258 40.6114
69 1FCZ 156 0.00001007 0.48306 40.6114
70 2LBD REA 0.00001507 0.48043 40.6114
71 1RDT 570 0.00008321 0.4763 40.6114
72 1FM9 570 0.0002681 0.44816 40.6114
73 3ET3 ET1 0.00004343 0.44121 40.6114
74 4HEE 14R 0.001563 0.43843 40.6114
75 1FM9 9CR 0.0001967 0.42073 40.6114
76 1RDT L79 0.0002122 0.42047 40.6114
77 3B1M KRC 0.004003 0.41714 40.6114
78 3T03 3T0 0.0000777 0.41102 40.6114
79 3KMZ EQO 0.00001563 0.4875 41.048
80 1DKF BMS 0.00001597 0.46602 41.048
81 1N46 PFA 0.00008194 0.4574 41.048
82 5K13 6Q7 0.00008611 0.43604 41.048
83 4S15 4D8 0.005872 0.40996 41.048
84 1DKF OLA 0.00007907 0.40985 41.048
85 1XAP TTB 0.000009914 0.46405 41.4847
86 4MGD 27N 0.0000006038 0.61814 41.9214
87 5DX3 EST 0.000008317 0.57102 41.9214
88 5DXE EST 0.00000755 0.56575 41.9214
89 5HYR EST 0.00000914 0.56179 41.9214
90 4MG8 27J 0.000009816 0.56031 41.9214
91 4TUZ 36J 0.00001488 0.55868 41.9214
92 4MGB XDH 0.000001389 0.47469 41.9214
93 4MG7 27H 0.000002832 0.46786 41.9214
94 2QA8 GEN 0.000004991 0.44934 41.9214
95 2QZO KN1 0.00005072 0.43692 41.9214
96 5DXG EST 0.00001876 0.4233 41.9214
97 4TV1 36M 0.000005368 0.41392 41.9214
98 4MG9 27K 0.000005096 0.41194 41.9214
99 2R40 20E 0.00003276 0.49275 45.1128
100 1DB1 VDX 0.000001776 0.53674 45.4148
101 1NRL SRL 0.00002928 0.45247 45.4148
102 1UUO BRF 0.01618 0.4005 45.4545
103 5E7V M7E 0.0000006049 0.54906 45.8515
104 4Q0A 4OA 0.00003849 0.51434 45.8515
105 5LGA 6VH 0.0000004267 0.51225 45.8515
106 3VRV YSD 0.0000005675 0.57871 46.2882
107 2O4J VD4 0.000001759 0.53397 46.2882
108 5GIC DLC 0.0001133 0.46105 46.2882
109 3KFC 61X 0.0000001361 0.58055 48.0349
110 3FAL LO2 0.0000003319 0.56335 48.9083
111 3FAL REA 0.00005549 0.41599 48.9083
Feedback