Receptor
PDB id Resolution Class Description Source Keywords
1ZDU 2.5 Å NON-ENZYME: TRANSCRIPT_TRANSLATE THE CRYSTAL STRUCTURE OF HUMAN LIVER RECEPTOR HOMOLOGUE-1 HOMO SAPIENS LIVER RECEPTOR HOMOLOGUE-1 LRH-1 NUCLEAR RECEPTOR PHOSPHOPHOSPHATIDYLETHANOLAMINE TRANSCRIPTION
Ref.: THE CRYSTAL STRUCTURES OF HUMAN STEROIDOGENIC FACTO LIVER RECEPTOR HOMOLOGUE-1 PROC.NATL.ACAD.SCI.USA V. 102 7505 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P3A A:101;
 Valid;
 none;
 submit data
872.997 C41 H78 O15 P2 CCCCC...
TRS A:103;
 Invalid;
 none;
 submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ZDU 2.5 Å NON-ENZYME: TRANSCRIPT_TRANSLATE THE CRYSTAL STRUCTURE OF HUMAN LIVER RECEPTOR HOMOLOGUE-1 HOMO SAPIENS LIVER RECEPTOR HOMOLOGUE-1 LRH-1 NUCLEAR RECEPTOR PHOSPHOPHOSPHATIDYLETHANOLAMINE TRANSCRIPTION
Ref.: THE CRYSTAL STRUCTURES OF HUMAN STEROIDOGENIC FACTO LIVER RECEPTOR HOMOLOGUE-1 PROC.NATL.ACAD.SCI.USA V. 102 7505 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 1ZDU - P3A C41 H78 O15 P2 CCCCCCCCCC....
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: P3A; Similar ligands found: 110
No: Ligand ECFP6 Tc MDL keys Tc
1 P3A 1 1
2 PG8 0.808219 0.977778
3 CDL 0.794521 0.888889
4 AGA 0.763158 0.977778
5 DR9 0.731707 0.956522
6 PGV 0.731707 0.956522
7 D3D 0.719512 0.956522
8 PGW 0.719512 0.956522
9 OZ2 0.714286 0.956522
10 P6L 0.702381 0.956522
11 L9R 0.694118 0.696429
12 POV 0.694118 0.696429
13 LBN 0.694118 0.696429
14 D21 0.670886 0.87234
15 PIE 0.659091 0.823529
16 RXY 0.639535 0.796296
17 6OU 0.627907 0.796296
18 LOP 0.627907 0.796296
19 L9Q 0.627907 0.796296
20 PGM 0.623377 0.955556
21 ZPE 0.613636 0.796296
22 PGT 0.609756 0.934783
23 LHG 0.609756 0.934783
24 PCW 0.606742 0.706897
25 DLP 0.602151 0.696429
26 PX2 0.589744 0.869565
27 PX8 0.589744 0.869565
28 PC1 0.588235 0.678571
29 PCF 0.588235 0.678571
30 MC3 0.588235 0.678571
31 CD4 0.585366 0.891304
32 P50 0.582418 0.792453
33 PA8 0.576923 0.869565
34 B7N 0.576087 0.807692
35 GP7 0.574468 0.796296
36 OLB 0.558442 0.733333
37 MVC 0.558442 0.733333
38 OLC 0.558442 0.733333
39 F57 0.556962 0.851064
40 7PH 0.556962 0.851064
41 6PH 0.556962 0.851064
42 3PH 0.556962 0.851064
43 LPP 0.556962 0.851064
44 7P9 0.55 0.851064
45 PSC 0.546392 0.706897
46 PGK 0.537634 0.877551
47 CN3 0.533333 0.891304
48 NKP 0.53012 0.87234
49 78N 0.525641 0.733333
50 78M 0.525641 0.733333
51 44G 0.52381 0.934783
52 PTY 0.523256 0.777778
53 3PE 0.523256 0.777778
54 PEF 0.523256 0.777778
55 PEH 0.523256 0.777778
56 PEV 0.523256 0.777778
57 8PE 0.523256 0.777778
58 DGG 0.520833 0.877551
59 PEK 0.520833 0.796296
60 3TF 0.520408 0.618182
61 9PE 0.517241 0.777778
62 TGL 0.513514 0.644444
63 1WV 0.512821 0.733333
64 PD7 0.5125 0.851064
65 CN6 0.511111 0.891304
66 1O2 0.510204 0.618182
67 HGP 0.505618 0.689655
68 LIO 0.505618 0.689655
69 PC7 0.505618 0.689655
70 6PL 0.505618 0.689655
71 HGX 0.505618 0.689655
72 P5S 0.505618 0.792453
73 PLD 0.505618 0.689655
74 PX4 0.505618 0.689655
75 EPH 0.504854 0.796296
76 M7U 0.5 0.851064
77 PEE 0.5 0.796296
78 42H 0.494624 0.741379
79 8SP 0.494382 0.792453
80 DGA 0.487179 0.688889
81 FAW 0.487179 0.688889
82 L2C 0.487179 0.688889
83 1EM 0.487179 0.688889
84 DDR 0.487179 0.688889
85 PII 0.478261 0.788462
86 T7X 0.475728 0.807692
87 1L2 0.471698 0.618182
88 44E 0.469136 0.851064
89 S12 0.468085 0.792453
90 XP5 0.466667 0.689655
91 PIZ 0.463918 0.754717
92 GGD 0.463636 0.625
93 BQ9 0.461538 0.711111
94 IP9 0.453608 0.754717
95 PIF 0.452632 0.773585
96 PCK 0.45 0.655738
97 LBR 0.447059 0.638298
98 EKG 0.441558 0.711111
99 GYM 0.441558 0.711111
100 1QW 0.441558 0.711111
101 PIO 0.438776 0.773585
102 52N 0.438776 0.773585
103 HXG 0.428571 0.689655
104 PSF 0.428571 0.792453
105 NKO 0.421687 0.851064
106 NKN 0.421687 0.851064
107 LPX 0.411111 0.759259
108 2JT 0.407895 0.652174
109 G2A 0.407895 0.652174
110 SQD 0.401961 0.606061
Similar Ligands (3D)
Ligand no: 1; Ligand: P3A; 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 : 1ZDU; Ligand: P3A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1zdu.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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