Receptor
PDB id Resolution Class Description Source Keywords
4MLP 1.94 Å EC: 4.-.-.- MAMMALIAN CRYPTOCHROME IN COMPLEX WITH A SMALL MOLECULE COMP ITS UBIQUITIN LIGASE MUS MUSCULUS PHOTOLYASE HOMOLOGY REGION TRANSCRIPTIONAL REPRESSOR PERIOCLOCK NUCLEUS TRANSCRIPTION
Ref.: CRYSTAL STRUCTURE OF MAMMALIAN CRYPTOCHROME IN COMP A SMALL MOLECULE COMPETITOR OF ITS UBIQUITIN LIGASE CELL RES. V. 23 1417 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2CX A:900;
C:900;
D:900;
B:900;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
398.475 C21 H22 N2 O4 S CS(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4I6G 2.2 Å EC: 4.-.-.- A VERTEBRATE CRYPTOCHROME WITH FAD MUS MUSCULUS CRYPTOCHROME CIRCADIAN CLOCK METABOLITE PHOTOLYASE FOLD FBXL3 PERIODS NUCLEUS TRANSCRIPTION
Ref.: SCFFBXL3 UBIQUITIN LIGASE TARGETS CRYPTOCHROMES AT COFACTOR POCKET. NATURE V. 496 64 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 6KX8 - DYX C24 H24 Cl N3 O4 S COc1ccc(cc....
2 4I6G Kd = 40 uM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 4MLP - 2CX C21 H22 N2 O4 S CS(=O)(=O)....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 59 families.
1 6KX8 - DYX C24 H24 Cl N3 O4 S COc1ccc(cc....
2 4I6G Kd = 40 uM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 4MLP - 2CX C21 H22 N2 O4 S CS(=O)(=O)....
4 6LUE - EUL C17 H14 Br N3 O S c1ccc(c(c1....
5 6KX7 - DYX C24 H24 Cl N3 O4 S COc1ccc(cc....
6 6KX5 - DYR C21 H14 Cl N3 O c1ccc2c(c1....
7 6KX6 - DYU C22 H23 N3 O S Cc1ccc(c(c....
8 6PU0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 6PTZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 47 families.
1 4JZY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 4GU5 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 6KX8 - DYX C24 H24 Cl N3 O4 S COc1ccc(cc....
4 4I6G Kd = 40 uM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 4MLP - 2CX C21 H22 N2 O4 S CS(=O)(=O)....
6 6FN3 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 5ZM0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 6FN2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 6LUE - EUL C17 H14 Br N3 O S c1ccc(c(c1....
10 6KX7 - DYX C24 H24 Cl N3 O4 S COc1ccc(cc....
11 6KX5 - DYR C21 H14 Cl N3 O c1ccc2c(c1....
12 6KX6 - DYU C22 H23 N3 O S Cc1ccc(c(c....
13 6PU0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 6PTZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2CX; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2CX 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 2CX; 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 : 4I6G; Ligand: FAD; Similar sites found with APoc: 9
This union binding pocket(no: 1) in the query (biounit: 4i6g.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2J4D FAD 40.0391
2 2J4D FAD 40.0391
3 2J07 FAD 40.7143
4 2J07 HDF 40.7143
5 6K8K FAD 43.75
6 1DNP FAD 43.949
7 1DNP FAD 43.949
8 1U3D FAD 44.9902
9 1QNF FAD 49.5868
Pocket No.: 2; Query (leader) PDB : 4I6G; Ligand: FAD; Similar sites found with APoc: 10
This union binding pocket(no: 2) in the query (biounit: 4i6g.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 2J4D FAD 40.0391
2 2J4D FAD 40.0391
3 6K8K FAD 43.75
4 6K8K FAD 43.75
5 6K8K FAD 43.75
6 6K8K FAD 43.75
7 1DNP FAD 43.949
8 1DNP FAD 43.949
9 1U3D FAD 44.9902
10 1QNF FAD 49.5868
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