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 ACTIVATOR ALTERNATIVE SPLICING DNA-BINDING METAL-BINDINGNUCLEUS RECEPTOR REPRESSOR TRANSCRIPTION REGULATION ZINC ZINC-FINGER ACYLTRANSFERASE CHROMOSOMAL REARRANGEMENT PHOSPHOPROTEIN POLYMORPHISM PROTO-ONCOGENETRANSFERASE UBL CONJUGATION TRANSCRIPTION/TRANSCRIPTION ACTIVATOR COMPLEX
Ref.: CONFORMATIONALLY CONSTRAINED FARNESOID X RECEPTOR (FXR) 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 ACTIVATOR ALTERNATIVE SPLICING DNA-BINDING METAL-BINDINGNUCLEUS RECEPTOR REPRESSOR TRANSCRIPTION REGULATION ZINC ZINC-FINGER ACYLTRANSFERASE CHROMOSOMAL REARRANGEMENT PHOSPHOPROTEIN POLYMORPHISM PROTO-ONCOGENETRANSFERASE UBL CONJUGATION TRANSCRIPTION/TRANSCRIPTION ACTIVATOR COMPLEX
Ref.: CONFORMATIONALLY CONSTRAINED FARNESOID X RECEPTOR (FXR) 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 43 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 30 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 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: 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: 101
This union binding pocket(no: 1) in the query (biounit: 3dct.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2YLD CMO 0.0255 0.40913 None
2 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.004729 0.46867 2.12766
3 2Q8H TF4 0.02728 0.40706 2.12766
4 4N6H EJ4 0.01491 0.4202 2.55319
5 5HGR 45D 0.008287 0.40133 2.97872
6 5V4R MGT 0.004486 0.4654 3.08642
7 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.03444 0.4092 3.40426
8 3B6C SDN 0.01593 0.41869 3.4188
9 4OKD GLC GLC GLC 0.02148 0.41766 3.82979
10 3AQT RCO 0.03156 0.4067 4.08163
11 4MRP GSH 0.002457 0.47139 4.68085
12 2WL9 MBD 0.01832 0.41711 4.68085
13 3GWN FAD 0.006819 0.40592 5.26316
14 5LX9 OLB 0.004132 0.43042 5.53191
15 4RW3 TDA 0.01358 0.41745 7.23404
16 5HCN DAO 0.02797 0.40585 7.23404
17 5J32 IPM 0.03737 0.40087 7.23404
18 5OCA 9QZ 0.005673 0.46194 7.56302
19 2ALG DAO 0.02805 0.40719 7.6087
20 4O4Z N2O 0.01334 0.42402 8.44156
21 1TV5 N8E 0.007497 0.43581 8.93617
22 4OAS 2SW 0.005168 0.42584 11.4583
23 4I67 G G G RPC 0.01111 0.41798 12.6437
24 2CB8 MYA 0.02116 0.41633 12.6437
25 1XVB 3BR 0.003751 0.44135 12.9412
26 5UFS 1TA 0.00009032 0.47786 22.5532
27 1NHZ 486 0.0007831 0.42341 22.5532
28 4LSJ LSJ 0.000005565 0.49942 22.9787
29 1UO5 PIH 0.002455 0.44536 23.5294
30 3V49 PK0 0.0001007 0.4674 24.6809
31 2AX9 BHM 0.00006895 0.40522 24.6809
32 1SR7 MOF 0.000006402 0.52724 25.9574
33 4OAR 2S0 0.0000315 0.50698 25.9574
34 2Q1H AS4 0.00002442 0.46463 25.9574
35 4J26 EST 0.00002347 0.54307 28.5714
36 2YJD YJD 0.000004086 0.47603 28.5714
37 3OLL EST 0.000009607 0.46225 28.5714
38 4J24 EST 0.00002574 0.43336 28.5714
39 1NF8 BOG 0.003201 0.46279 28.9855
40 3RY9 1CA 0.00001946 0.52748 29.7872
41 5L7G 6QE 0.000005815 0.50547 31.0638
42 4UDB CV7 0.00002943 0.48877 31.0638
43 1PZL MYR 0.0016 0.44112 31.2236
44 1FBY REA 0.0004944 0.44338 32.3404
45 4POJ 2VP 0.00007327 0.46781 32.9004
46 4M8E 29V 0.0001776 0.44758 32.9004
47 3GYT DL4 0.0003706 0.44849 33.3333
48 3TDC 0EU 0.0233 0.42138 33.3333
49 2NPA MMB 0.002204 0.4236 36.5957
50 4ZOM 4Q3 0.00196 0.4574 36.8889
51 3SP6 IL2 0.00003926 0.50816 37.0213
52 3GZ9 D32 0.00004519 0.41558 37.8723
53 2E2R 2OH 0.00002859 0.50528 38.0952
54 2QE4 JJ3 0.0001834 0.48915 38.2979
55 5AAV GW5 0.0003611 0.47904 38.2979
56 2BJ4 OHT 0.00006906 0.45214 38.2979
57 5NTW 98N 0.002506 0.41902 38.2979
58 5APJ 76E 0.001681 0.42472 39.1489
59 3FUR Z12 0.0000229 0.52298 39.5745
60 1FCZ 156 0.00002244 0.49815 39.5745
61 2LBD REA 0.00004619 0.48094 39.5745
62 5TWO 7MV 0.00001555 0.47705 39.5745
63 1RDT 570 0.00007235 0.47314 39.5745
64 1FM9 570 0.0001371 0.47081 39.5745
65 3ET3 ET1 0.00003465 0.46383 39.5745
66 1RDT L79 0.0003583 0.46131 39.5745
67 1FM9 9CR 0.0002231 0.43371 39.5745
68 3T03 3T0 0.00009146 0.42807 39.5745
69 4HEE 14R 0.001093 0.40763 39.5745
70 1DKF OLA 0.0001143 0.50389 40
71 1DKF BMS 0.00003414 0.49542 40
72 3KMZ EQO 0.00001467 0.4856 40
73 1N46 PFA 0.00006972 0.47573 40
74 5K13 6Q7 0.0001763 0.44277 40
75 4S15 4D8 0.004641 0.40988 40
76 1XAP TTB 0.00004676 0.49956 40.4255
77 4MGA 27L 0.0000003465 0.67769 40.8511
78 4MGD 27N 0.0000003513 0.62229 40.8511
79 2QA8 GEN 0.00001523 0.54515 40.8511
80 4MG8 27J 0.00002977 0.53143 40.8511
81 4MGB XDH 0.00000544 0.47857 40.8511
82 4MG7 27H 0.000005743 0.47844 40.8511
83 5DXE EST 0.00001451 0.45069 40.8511
84 2QZO KN1 0.00006214 0.45016 40.8511
85 5HYR EST 0.0000192 0.44748 40.8511
86 4TV1 36M 0.000002413 0.43981 40.8511
87 5DX3 EST 0.00002243 0.43511 40.8511
88 5DXG EST 0.00004784 0.42635 40.8511
89 4TUZ 36J 0.0000359 0.42621 40.8511
90 4MG9 27K 0.00002515 0.41091 40.8511
91 1NRL SRL 0.00006036 0.49477 44.2553
92 5LGA 6VH 0.0000002977 0.588 44.6809
93 5E7V M7E 0.0000002256 0.58285 44.6809
94 4Q0A 4OA 0.00003154 0.51235 44.6809
95 3VRV YSD 0.0000003073 0.60664 45.1064
96 2O4J VD4 0.0000006414 0.53857 45.1064
97 5GIC DLC 0.0001252 0.47079 45.1064
98 2R40 20E 0.0000357 0.48542 45.1128
99 3KFC 61X 0.0000001177 0.52706 46.383
100 3FAL REA 0.00003568 0.52772 47.6596
101 3FAL LO2 0.0000005012 0.51553 47.6596
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