Receptor
PDB id Resolution Class Description Source Keywords
6KX6 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MOUSE CRYPTOCHROME 1 IN COMPLEX WITH KL COMPOUND MUS MUSCULUS CIRCADIAN CLOCK PROTEIN
Ref.: ISOFORM-SELECTIVE REGULATION OF MAMMALIAN CRYPTOCHR NAT.CHEM.BIOL. V. 16 676 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DYU B:501;
A:501;
 Valid;
Valid;
 none;
none;
 submit data
377.503 C22 H23 N3 O S Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6KX5 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MOUSE CRYPTOCHROME 1 IN COMPLEX WITH KL COMPOUND MUS MUSCULUS CIRCADIAN CLOCK PROTEIN CRYPTOCHROME CRY CRY1
Ref.: ISOFORM-SELECTIVE REGULATION OF MAMMALIAN CRYPTOCHR NAT.CHEM.BIOL. V. 16 676 2020
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6LUE - EUL C17 H14 Br N3 O S c1ccc(c(c1....
2 6KX7 - DYX C24 H24 Cl N3 O4 S COc1ccc(cc....
3 6KX5 - DYR C21 H14 Cl N3 O c1ccc2c(c1....
4 6KX6 - DYU C22 H23 N3 O S Cc1ccc(c(c....
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: DYU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DYU 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: DYU; Similar ligands found: 10
No: Ligand Similarity coefficient
1 ZZ4 0.9032
2 GDK 0.8916
3 Q1S 0.8813
4 5CN 0.8810
5 QIG 0.8791
6 P95 0.8736
7 1EJ 0.8692
8 O74 0.8678
9 2HW 0.8638
10 9NX 0.8636
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6KX5; Ligand: DYR; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 6kx5.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4U63 FAD 42.3695
2 1NP7 FAD 46.0123
3 1NP7 FAD 46.0123
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