Receptor
PDB id Resolution Class Description Source Keywords
4PLE 1.75 Å NON-ENZYME: TRANSCRIPT_TRANSLATE HUMAN NUCLEAR RECEPTOR LIVER RECEPTOR HOMOLOGUE-1, LRH-1, BO E. COLI PHOSPHOLIPID AND A FRAGMENT OF TIF-2 HOMO SAPIENS NUCLEAR RECEPTOR PHOSPHOLIPID TRANSCRIPTION
Ref.: UNEXPECTED ALLOSTERIC NETWORK CONTRIBUTES TO LRH-1 CO-REGULATOR SELECTIVITY. J.BIOL.CHEM. V. 291 1411 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CPS E:602;
E:604;
G:603;
E:603;
E:606;
A:603;
A:604;
G:602;
A:602;
C:602;
C:603;
E:605;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
614.877 C32 H58 N2 O7 S C[C@H...
EPH A:601;
E:601;
C:601;
G:601;
 Valid;
Valid;
Valid;
Valid;
 Atoms found LESS than expected: % Diff = 0.041;
Atoms found LESS than expected: % Diff = 0.041;
Atoms found LESS than expected: % Diff = 0.041;
Atoms found LESS than expected: % Diff = 0.041;
 submit data
709.933 C39 H68 N O8 P CCCC=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6VIF 2.26 Å NON-ENZYME: TRANSCRIPT_TRANSLATE HUMAN LRH-1 LIGAND-BINDING DOMAIN BOUND TO AGONIST CPD 15 AN OF COREGULATOR TIF-2 HOMO SAPIENS LIGAND-BINDING DOMAIN NUCLEAR RECEPTOR SMALL MOLECULE AGONUCLEAR PROTEIN LIVER RECEPTOR HOMOLOG-1
Ref.: DEVELOPMENT OF A NEW CLASS OF LIVER RECEPTOR HOMOLO (LRH-1) AGONISTS BY PHOTOREDOX CONJUGATE ADDITION. BIOORG.MED.CHEM.LETT. V. 30 27293 2020
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 6OR1 - N27 C30 H37 N O CCCCCCC1=C....
2 5SYZ - 71W C28 H34 O CCCCCCC1=C....
3 4PLE - EPH C39 H68 N O8 P CCCC=CCC=C....
4 5L11 - RJW C28 H34 O CCCCCCC1=C....
5 6OQX - N1V C28 H35 N O3 S CCCCCCC1=C....
6 1YOK - P6L C40 H75 O10 P CCCCCCCCCC....
7 6VC2 Ki = 1.2 uM QU7 C28 H34 O CCCCCCC1=C....
8 3PLZ - 470 C28 H35 N CCC/C=C(CC....
9 6VIF Ki = 38 nM QY4 C28 H39 N3 O2 S CCCCCCC1=C....
10 6OQY - N2J C28 H36 N2 O2 S CCCCCCC1=C....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 6OR1 - N27 C30 H37 N O CCCCCCC1=C....
2 5SYZ - 71W C28 H34 O CCCCCCC1=C....
3 4PLE - EPH C39 H68 N O8 P CCCC=CCC=C....
4 5L11 - RJW C28 H34 O CCCCCCC1=C....
5 6OQX - N1V C28 H35 N O3 S CCCCCCC1=C....
6 1YOK - P6L C40 H75 O10 P CCCCCCCCCC....
7 6VC2 Ki = 1.2 uM QU7 C28 H34 O CCCCCCC1=C....
8 3PLZ - 470 C28 H35 N CCC/C=C(CC....
9 6VIF Ki = 38 nM QY4 C28 H39 N3 O2 S CCCCCCC1=C....
10 6OQY - N2J C28 H36 N2 O2 S CCCCCCC1=C....
11 1ZDU - P3A C41 H78 O15 P2 CCCCCCCCCC....
12 1ZDT - PEF C37 H74 N O8 P CCCCCCCCCC....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 6OR1 - N27 C30 H37 N O CCCCCCC1=C....
2 5SYZ - 71W C28 H34 O CCCCCCC1=C....
3 4PLE - EPH C39 H68 N O8 P CCCC=CCC=C....
4 5L11 - RJW C28 H34 O CCCCCCC1=C....
5 6OQX - N1V C28 H35 N O3 S CCCCCCC1=C....
6 1YOK - P6L C40 H75 O10 P CCCCCCCCCC....
7 6VC2 Ki = 1.2 uM QU7 C28 H34 O CCCCCCC1=C....
8 3PLZ - 470 C28 H35 N CCC/C=C(CC....
9 6VIF Ki = 38 nM QY4 C28 H39 N3 O2 S CCCCCCC1=C....
10 6OQY - N2J C28 H36 N2 O2 S CCCCCCC1=C....
11 1ZDU - P3A C41 H78 O15 P2 CCCCCCCCCC....
12 1ZDT - PEF C37 H74 N O8 P CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: EPH; Similar ligands found: 86
No: Ligand ECFP6 Tc MDL keys Tc
1 EPH 1 1
2 GP7 0.847059 1
3 6OU 0.752941 1
4 LOP 0.752941 1
5 L9Q 0.752941 1
6 RXY 0.744186 1
7 PEK 0.741573 1
8 ZPE 0.715909 1
9 PSC 0.673684 0.79661
10 PEH 0.647059 0.980769
11 PEF 0.647059 0.980769
12 3PE 0.647059 0.980769
13 PEV 0.647059 0.980769
14 PTY 0.647059 0.980769
15 8PE 0.647059 0.980769
16 9PE 0.639535 0.980769
17 PCW 0.634409 0.79661
18 P50 0.610526 0.924528
19 PGW 0.595745 0.830189
20 D3D 0.595745 0.830189
21 DR9 0.589474 0.830189
22 PGV 0.589474 0.830189
23 P6L 0.583333 0.830189
24 DLP 0.58 0.728814
25 OZ2 0.57732 0.830189
26 D21 0.566667 0.792453
27 T7X 0.563107 0.711864
28 B7N 0.555556 0.711864
29 PLD 0.537634 0.779661
30 6PL 0.537634 0.779661
31 PC7 0.537634 0.779661
32 HGP 0.537634 0.779661
33 HGX 0.537634 0.779661
34 LIO 0.537634 0.779661
35 PX4 0.537634 0.779661
36 PEE 0.532609 0.962264
37 L9R 0.53 0.728814
38 LBN 0.53 0.728814
39 POV 0.53 0.728814
40 PIE 0.519608 0.666667
41 XP5 0.516129 0.779661
42 CD4 0.51087 0.807692
43 P5S 0.505263 0.888889
44 P3A 0.504854 0.796296
45 PGT 0.5 0.811321
46 LHG 0.5 0.811321
47 8SP 0.494737 0.888889
48 HXG 0.494624 0.779661
49 PCK 0.480769 0.741935
50 CN3 0.47 0.807692
51 LPP 0.466667 0.773585
52 3PH 0.466667 0.773585
53 F57 0.466667 0.773585
54 7PH 0.466667 0.773585
55 6PH 0.466667 0.773585
56 PII 0.464646 0.694915
57 PSF 0.463158 0.888889
58 7P9 0.461538 0.773585
59 PX8 0.461538 0.754717
60 PX2 0.461538 0.754717
61 44G 0.457447 0.811321
62 PIZ 0.451923 0.694915
63 42H 0.45098 0.830508
64 PA8 0.450549 0.754717
65 CN6 0.45 0.807692
66 BQ9 0.44898 0.615385
67 PGK 0.447619 0.767857
68 LPX 0.446809 0.961538
69 PD7 0.444444 0.773585
70 CDL 0.443299 0.735849
71 IP9 0.442308 0.694915
72 PC1 0.44 0.711864
73 MC3 0.44 0.711864
74 PCF 0.44 0.711864
75 DGG 0.435185 0.767857
76 S12 0.427184 0.888889
77 PIF 0.427184 0.683333
78 M7U 0.424242 0.773585
79 PG8 0.424242 0.777778
80 44E 0.422222 0.773585
81 8ND 0.419355 0.716981
82 PDK 0.418803 0.819672
83 NKP 0.416667 0.792453
84 52N 0.415094 0.683333
85 PIO 0.415094 0.683333
86 AGA 0.401961 0.777778
Similar Ligands (3D)
Ligand no: 1; Ligand: EPH; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6VIF; Ligand: QY4; Similar sites found with APoc: 18
This union binding pocket(no: 1) in the query (biounit: 6vif.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3UUD EST 41.6327
2 4TV1 36M 41.6327
3 4MGD 27N 41.6327
4 5DXE EST 41.6327
5 5DX3 EST 41.6327
6 5DXG EST 41.6327
7 3UUD EST 41.6327
8 3UUD EST 41.6327
9 4MGD 27N 41.6327
10 5DXE EST 41.6327
11 5DX3 EST 41.6327
12 5DXG EST 41.6327
13 4TV1 36M 41.6327
14 4MGA 27L 41.6327
15 4MGA 27L 41.6327
16 3UU7 2OH 41.6327
17 3UU7 2OH 41.6327
18 3OLL EST 48.3333
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