Receptor
PDB id Resolution Class Description Source Keywords
6LI0 2.2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF GPR52 IN COMPLEX WITH AGONIST C17 HOMO SAPIENS, DESULFOVIBRIO VULGARIS SHILDENBOROUGH HUMAN GPR52 RECEPTOR CLASS A ORPHAN GPCR MEMBRANE PROTEINC17 FLAVODOXIN LCP
Ref.: STRUCTURAL BASIS OF LIGAND RECOGNITION AND SELF-ACT OF ORPHAN GPR52. NATURE V. 579 152 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:1410;
A:1422;
A:1423;
A:1424;
A:1428;
A:1427;
A:1426;
A:1425;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
OLC A:1420;
A:1413;
A:1408;
A:1412;
A:1405;
A:1421;
A:1403;
A:1415;
A:1419;
A:1411;
A:1416;
A:1407;
A:1404;
A:1406;
A:1417;
A:1409;
A:1418;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
356.54 C21 H40 O4 CCCCC...
FLC A:1414;
 Invalid;
 none;
 submit data
189.1 C6 H5 O7 C(C(=...
EN6 A:1401;
 Valid;
 none;
 submit data
489.51 C24 H22 F3 N3 O3 S Cc1c(...
FMN A:1402;
 Valid;
 none;
 submit data
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6LI0 2.2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF GPR52 IN COMPLEX WITH AGONIST C17 HOMO SAPIENS, DESULFOVIBRIO VULGARIS SHILDENBOROUGH HUMAN GPR52 RECEPTOR CLASS A ORPHAN GPCR MEMBRANE PROTEINC17 FLAVODOXIN LCP
Ref.: STRUCTURAL BASIS OF LIGAND RECOGNITION AND SELF-ACT OF ORPHAN GPR52. NATURE V. 579 152 2020
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 6LI0 - EN6 C24 H22 F3 N3 O3 S Cc1c(c(n(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6LI0 - EN6 C24 H22 F3 N3 O3 S Cc1c(c(n(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 6LI0 - EN6 C24 H22 F3 N3 O3 S Cc1c(c(n(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: EN6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 EN6 1 1
Ligand no: 2; Ligand: FMN; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 9O9 0.574468 0.934211
4 RS3 0.571429 0.831169
5 FAD 0.543307 0.876543
6 FAS 0.543307 0.876543
7 FAE 0.539062 0.865854
8 UBG 0.534351 0.888889
9 5DD 0.475248 0.972603
10 LFN 0.475 0.643836
11 C3F 0.473684 0.74359
12 CF4 0.463918 0.734177
13 FAY 0.446043 0.864198
14 FNR 0.444444 0.909091
15 RFL 0.442857 0.845238
16 4LS 0.411215 0.875
17 1VY 0.406593 0.769231
18 DLZ 0.404494 0.782051
Similar Ligands (3D)
Ligand no: 1; Ligand: EN6; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: FMN; Similar ligands found: 10
No: Ligand Similarity coefficient
1 7O6 0.9670
2 4X4 0.8996
3 4LU 0.8884
4 E2U 0.8865
5 HDF 0.8834
6 AFQ 0.8817
7 E2X 0.8805
8 E89 0.8698
9 1WJ 0.8673
10 FZZ 0.8606
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6LI0; Ligand: FMN; Similar sites found with APoc: 14
This union binding pocket(no: 1) in the query (biounit: 6li0.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 6EFV FMN 12.6068
2 6OHK FMN 12.9412
3 2WC1 FMN 24.7253
4 5VEG FMN 33.1461
5 5VEG FMN 33.1461
6 5VEG FMN 33.1461
7 5K9B FMN 33.3333
8 1OBV FMN 34.9112
9 2FCR FMN 35.2601
10 1AG9 FMN 36
11 1AG9 FMN 36
12 1CZR FMN 40.8284
13 5LJI FMN 45.2703
14 5LJI FMN 45.2703
Pocket No.: 2; Query (leader) PDB : 6LI0; Ligand: EN6; 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: 6li0.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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