Receptor
PDB id Resolution Class Description Source Keywords
1yok 2.5 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF HUMAN LRH-1 BOUND WITH TIF-2 PEPTIDE AND PHOSPHATIDYLGLYCEROL HOMO SAPIENS LRH-1 TIF-1 PHOSPHATIDYLGLYCEROL TRANSCRIPTION
Ref.: STRUCTURAL ANALYSES REVEAL PHOSPHATIDYL INOSITOLS AS LIGANDS FOR THE NR5 ORPHAN RECEPTORS SF-1 AND LRH-1. CELL(CAMBRIDGE,MASS.) V. 120 343 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P6L A:100;
 Valid;
 none;
 submit data
746.991 C40 H75 O10 P CCCCC...
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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: P6L; Similar ligands found: 118
No: Ligand ECFP6 Tc MDL keys Tc
1 P6L 1 1
2 OZ2 0.985915 1
3 D3D 0.971429 1
4 PGW 0.971429 1
5 DR9 0.957747 1
6 PGV 0.957747 1
7 PGT 0.842857 0.977778
8 LHG 0.842857 0.977778
9 L9Q 0.75641 0.830189
10 LOP 0.75641 0.830189
11 6OU 0.75641 0.830189
12 RXY 0.746835 0.830189
13 P50 0.740741 0.826923
14 CD4 0.739726 0.933333
15 44G 0.736111 0.977778
16 PCW 0.728395 0.706897
17 PGK 0.728395 0.916667
18 D21 0.72 0.913043
19 ZPE 0.716049 0.830189
20 P3A 0.702381 0.956522
21 DGG 0.702381 0.916667
22 B7N 0.670588 0.843137
23 CN3 0.666667 0.933333
24 GP7 0.666667 0.830189
25 PSC 0.651685 0.706897
26 CN6 0.641975 0.933333
27 PEH 0.641026 0.811321
28 PEV 0.641026 0.811321
29 PTY 0.641026 0.811321
30 3PE 0.641026 0.811321
31 8PE 0.641026 0.811321
32 PEF 0.641026 0.811321
33 P5S 0.6375 0.826923
34 PEE 0.632911 0.796296
35 9PE 0.632911 0.811321
36 8SP 0.625 0.826923
37 PEK 0.625 0.830189
38 PX4 0.617284 0.689655
39 HGP 0.617284 0.689655
40 PLD 0.617284 0.689655
41 PC7 0.617284 0.689655
42 LIO 0.617284 0.689655
43 6PL 0.617284 0.689655
44 HGX 0.617284 0.689655
45 PG8 0.6125 0.934783
46 PIE 0.606742 0.788462
47 F57 0.6 0.891304
48 LPP 0.6 0.891304
49 7PH 0.6 0.891304
50 3PH 0.6 0.891304
51 6PH 0.6 0.891304
52 7P9 0.592105 0.891304
53 PX2 0.592105 0.869565
54 PX8 0.592105 0.869565
55 S12 0.588235 0.826923
56 LBN 0.58427 0.666667
57 L9R 0.58427 0.666667
58 POV 0.58427 0.666667
59 EPH 0.583333 0.830189
60 OLC 0.581081 0.733333
61 OLB 0.581081 0.733333
62 PA8 0.578947 0.869565
63 AGA 0.578313 0.934783
64 XP5 0.573171 0.689655
65 PII 0.564706 0.823529
66 42H 0.563218 0.741379
67 CDL 0.560976 0.847826
68 MVC 0.56 0.733333
69 PD7 0.552632 0.891304
70 T7X 0.552083 0.843137
71 NKP 0.55 0.913043
72 PSF 0.548781 0.826923
73 78N 0.546667 0.733333
74 78M 0.546667 0.733333
75 PIZ 0.544444 0.788462
76 PCK 0.543478 0.655738
77 1O2 0.542553 0.618182
78 3TF 0.536842 0.618182
79 M7U 0.535714 0.891304
80 TGL 0.535211 0.644444
81 PIF 0.534091 0.807692
82 IP9 0.533333 0.788462
83 HXG 0.53012 0.689655
84 PIO 0.516484 0.807692
85 52N 0.516484 0.807692
86 1WV 0.513158 0.733333
87 DDR 0.506667 0.688889
88 1EM 0.506667 0.688889
89 L2C 0.506667 0.688889
90 DGA 0.506667 0.688889
91 FAW 0.506667 0.688889
92 44E 0.506494 0.891304
93 DLP 0.505155 0.666667
94 1L2 0.5 0.618182
95 PDK 0.495146 0.704918
96 PC1 0.483146 0.649123
97 PCF 0.483146 0.649123
98 MC3 0.483146 0.649123
99 BQ9 0.477273 0.711111
100 GGD 0.476636 0.625
101 LPX 0.47619 0.792453
102 LBR 0.463415 0.638298
103 LAP 0.45977 0.724138
104 K6G 0.45977 0.724138
105 LPC 0.45977 0.724138
106 LP3 0.45977 0.724138
107 EKG 0.459459 0.711111
108 1QW 0.459459 0.711111
109 GYM 0.459459 0.711111
110 PGM 0.452381 0.913043
111 NKO 0.4375 0.891304
112 NKN 0.4375 0.891304
113 SQD 0.428571 0.630769
114 2JT 0.424658 0.652174
115 G2A 0.424658 0.652174
116 CN5 0.422222 0.913043
117 DGD 0.417476 0.607143
118 OPC 0.401961 0.694915
Similar Ligands (3D)
Ligand no: 1; Ligand: P6L; 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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