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...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PLZ 1.75 Å NON-ENZYME: TRANSCRIPT_TRANSLATE HUMAN LRH1 LBD BOUND TO GR470 HOMO SAPIENS ALPHA HELICAL SANDWHICH NUCLEAR RECEPTOR FAMILY FIVE TRANFACTOR CO-ACTIVATOR TRANSCRIPTION-RECEPTOR-AGONIST COMPLE
Ref.: SMALL MOLECULE AGONISTS OF THE ORPHAN NUCLEAR RECEP STEROIDOGENIC FACTOR-1 (SF-1, NR5A1) AND LIVER RECE HOMOLOGUE-1 (LRH-1, NR5A2). J.MED.CHEM. V. 54 2266 2011
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 309 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 3PLZ - 470 C28 H35 N CCC/C=C(CC....
8 6OQY - N2J C28 H36 N2 O2 S CCCCCCC1=C....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 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 3PLZ - 470 C28 H35 N CCC/C=C(CC....
8 6OQY - N2J C28 H36 N2 O2 S CCCCCCC1=C....
9 1ZDU - P3A C41 H78 O15 P2 CCCCCCCCCC....
10 1ZDT - PEF C37 H74 N O8 P CCCCCCCCCC....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 221 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 3PLZ - 470 C28 H35 N CCC/C=C(CC....
8 6OQY - N2J C28 H36 N2 O2 S CCCCCCC1=C....
9 1ZDU - P3A C41 H78 O15 P2 CCCCCCCCCC....
10 1ZDT - PEF C37 H74 N O8 P CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P6L; Similar ligands found: 110
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 PGV 0.957747 1
6 DR9 0.957747 1
7 LHG 0.842857 0.977778
8 PGT 0.842857 0.977778
9 L9Q 0.75641 0.830189
10 LOP 0.75641 0.830189
11 6OU 0.75641 0.830189
12 P50 0.740741 0.826923
13 CD4 0.739726 0.933333
14 44G 0.736111 0.977778
15 PCW 0.728395 0.706897
16 PGK 0.728395 0.916667
17 D21 0.72 0.913043
18 ZPE 0.716049 0.830189
19 DGG 0.702381 0.916667
20 P3A 0.702381 0.956522
21 B7N 0.670588 0.843137
22 CN3 0.666667 0.933333
23 GP7 0.666667 0.830189
24 PSC 0.651685 0.706897
25 CN6 0.641975 0.933333
26 PEH 0.641026 0.811321
27 PTY 0.641026 0.811321
28 PEV 0.641026 0.811321
29 8PE 0.641026 0.811321
30 PEF 0.641026 0.811321
31 P5S 0.6375 0.826923
32 PEE 0.632911 0.796296
33 9PE 0.632911 0.811321
34 PEK 0.625 0.830189
35 PC7 0.617284 0.689655
36 LIO 0.617284 0.689655
37 HGP 0.617284 0.689655
38 6PL 0.617284 0.689655
39 HGX 0.617284 0.689655
40 PLD 0.617284 0.689655
41 PX4 0.617284 0.689655
42 PIE 0.606742 0.788462
43 6PH 0.6 0.891304
44 F57 0.6 0.891304
45 7PH 0.6 0.891304
46 LPP 0.6 0.891304
47 3PH 0.6 0.891304
48 PX8 0.592105 0.869565
49 PX2 0.592105 0.869565
50 7P9 0.592105 0.891304
51 S12 0.588235 0.826923
52 L9R 0.58427 0.666667
53 POV 0.58427 0.666667
54 EPH 0.583333 0.830189
55 OLB 0.581081 0.733333
56 OLC 0.581081 0.733333
57 PA8 0.578947 0.869565
58 AGA 0.578313 0.934783
59 XP5 0.573171 0.689655
60 PII 0.564706 0.823529
61 42H 0.563218 0.741379
62 CDL 0.560976 0.847826
63 MVC 0.56 0.733333
64 PD7 0.552632 0.891304
65 T7X 0.552083 0.843137
66 NKP 0.55 0.913043
67 PSF 0.548781 0.826923
68 78M 0.546667 0.733333
69 78N 0.546667 0.733333
70 PIZ 0.544444 0.788462
71 PCK 0.543478 0.655738
72 1O2 0.542553 0.618182
73 3TF 0.536842 0.618182
74 M7U 0.535714 0.891304
75 TGL 0.535211 0.644444
76 PIF 0.534091 0.807692
77 IP9 0.533333 0.788462
78 HXG 0.53012 0.689655
79 52N 0.516484 0.807692
80 PIO 0.516484 0.807692
81 3PE 0.511628 0.735849
82 L2C 0.506667 0.688889
83 FAW 0.506667 0.688889
84 1EM 0.506667 0.688889
85 DGA 0.506667 0.688889
86 DDR 0.506667 0.688889
87 44E 0.506494 0.891304
88 DLP 0.505155 0.666667
89 1L2 0.5 0.618182
90 PDK 0.495146 0.704918
91 PC1 0.483146 0.649123
92 MC3 0.483146 0.649123
93 PCF 0.483146 0.649123
94 BQ9 0.477273 0.711111
95 GGD 0.476636 0.625
96 LBR 0.463415 0.638298
97 LPC 0.45977 0.724138
98 LP3 0.45977 0.724138
99 LAP 0.45977 0.724138
100 1QW 0.459459 0.711111
101 GYM 0.459459 0.711111
102 PGM 0.452381 0.913043
103 NKN 0.4375 0.891304
104 NKO 0.4375 0.891304
105 SQD 0.428571 0.630769
106 2JT 0.424658 0.652174
107 G2A 0.424658 0.652174
108 CN5 0.422222 0.913043
109 DGD 0.417476 0.607143
110 OPC 0.401961 0.694915
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PLZ; Ligand: 470; Similar sites found with APoc: 14
This union binding pocket(no: 1) in the query (biounit: 3plz.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 5DXE EST 39.6887
2 5DXG EST 39.6887
3 5DXE EST 39.6887
4 5DXG EST 39.6887
5 4MGD 27N 40
6 4MGA 27L 40
7 4MGD 27N 40
8 4MGA 27L 40
9 3UUD EST 40.239
10 3UU7 2OH 40.6375
11 4TV1 36M 40.6375
12 3OLL EST 48.3333
13 4J24 EST 48.3333
14 4J24 EST 48.3333
Pocket No.: 2; Query (leader) PDB : 3PLZ; Ligand: 470; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3plz.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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