Receptor
PDB id Resolution Class Description Source Keywords
5U97 1.85 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF CO-CAO1 IN COMPLEX WITH PICEATANNOL NEUROSPORA CRASSA (STRAIN ATCC 24698 /1A / CBS 708.71 / DSM 1257 / FGSC 987) CAROTENOID CLEAVAGE OXYGENASE BETA PROPELLER DIOXYGENASE PICCAROTENOID OXYGENASE OXIDOREDUCTASE
Ref.: STRUCTURE AND SPECTROSCOPY OF ALKENE-CLEAVING DIOXY CONTAINING AN ATYPICALLY COORDINATED NON-HEME IRON BIOCHEMISTRY V. 56 2836 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS C:603;
D:604;
B:603;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
PIT D:603;
A:602;
D:602;
B:604;
B:602;
C:604;
D:605;
A:603;
A:604;
C:602;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
244.243 C14 H12 O4 c1cc(...
CO C:601;
D:601;
A:601;
B:601;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
58.933 Co [Co+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5U97 1.85 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF CO-CAO1 IN COMPLEX WITH PICEATANNOL NEUROSPORA CRASSA (STRAIN ATCC 24698 /1A / CBS 708.71 / DSM 1257 / FGSC 987) CAROTENOID CLEAVAGE OXYGENASE BETA PROPELLER DIOXYGENASE PICCAROTENOID OXYGENASE OXIDOREDUCTASE
Ref.: STRUCTURE AND SPECTROSCOPY OF ALKENE-CLEAVING DIOXY CONTAINING AN ATYPICALLY COORDINATED NON-HEME IRON BIOCHEMISTRY V. 56 2836 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 5U90 - STL C14 H12 O3 c1cc(ccc1C....
2 5U97 - PIT C14 H12 O4 c1cc(c(cc1....
3 5U8Z - 83D C14 H11 F O3 c1cc(ccc1/....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 5U90 - STL C14 H12 O3 c1cc(ccc1C....
2 5U97 - PIT C14 H12 O4 c1cc(c(cc1....
3 5U8Z - 83D C14 H11 F O3 c1cc(ccc1/....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 5U90 - STL C14 H12 O3 c1cc(ccc1C....
2 5U97 - PIT C14 H12 O4 c1cc(c(cc1....
3 5U8Z - 83D C14 H11 F O3 c1cc(ccc1/....
4 5J54 - STL C14 H12 O3 c1cc(ccc1C....
5 5J55 - V55 C8 H8 O3 COc1cc(ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 PIT 1 1
2 STL 0.512195 0.791667
3 BVB 0.477273 0.642857
4 DHC 0.444444 0.769231
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5U97; Ligand: PIT; 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: 5u97.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5U97; Ligand: PIT; 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: 5u97.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5U97; Ligand: PIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5u97.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5U97; Ligand: PIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5u97.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5U97; Ligand: PIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5u97.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5U97; Ligand: PIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5u97.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5U97; Ligand: PIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 5u97.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5U97; Ligand: PIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5u97.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 5U97; Ligand: PIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 5u97.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 5U97; Ligand: PIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 5u97.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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