Receptor
PDB id Resolution Class Description Source Keywords
1H1M 1.9 Å EC: 1.13.11.24 CRYSTAL STRUCTURE OF QUERCETIN 2,3-DIOXYGENASE ANAEROBICALLY WITH THE SUBSTRATE KAEMPFEROL ASPERGILLUS JAPONICUS OXIDOREDUCTASE DIOXYGENASE FLAVONOL
Ref.: ANAEROBIC ENZYME.SUBSTRATE STRUCTURES PROVIDE INSIG THE REACTION MECHANISM OF THE COPPER- DEPENDENT QUE 2,3-DIOXYGENASE. PROC.NATL.ACAD.SCI.USA V. 99 16625 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CU A:1361;
B:1359;
C:1359;
D:1357;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
63.546 Cu [Cu+2...
KMP A:1360;
B:1358;
C:1358;
D:1356;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
286.236 C15 H10 O6 c1cc(...
MPD A:1362;
B:1360;
B:1361;
C:1360;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
NAG A:1351;
A:1354;
A:1355;
A:1356;
B:1351;
B:1354;
B:1355;
C:1351;
C:1354;
C:1355;
D:1351;
D:1354;
D:1355;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG H:1;
Part of Protein;
none;
submit data
408.404 n/a O=C(N...
NAG NAG BMA MAN G:1;
F:1;
Part of Protein;
Part of Protein;
none;
none;
submit data
732.686 n/a O=C(N...
NAG NAG BMA MAN MAN E:1;
Part of Protein;
none;
submit data
910.826 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GQG 1.7 Å EC: 1.13.11.24 QUERCETIN 2,3-DIOXYGENASE IN COMPLEX WITH THE INHIBITOR DIETHYLDITHIOCARBAMATE ASPERGILLUS JAPONICUS OXIDOREDUCTASE DIOXYGENASE
Ref.: FUNCTIONAL ANALYSIS OF THE COPPER-DEPENDENT QUERCET 2,3-DIOXYGENASE.1.LIGAND-INDUCED COORDINATION CHANG BY X-RAY CRYSTALLOGRAPHY: INHIBITION, ORDERING EFFE MECHANISTIC INSIGHTS BIOCHEMISTRY V. 41 7955 2002
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1GQH - KOJ C6 H6 O4 C1=C(OC=C(....
2 1H1M - KMP C15 H10 O6 c1cc(ccc1C....
3 1H1I - QUE C15 H10 O7 c1cc(c(cc1....
4 1GQG - DCD C5 H11 N S2 CCN(CC)C(=....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1GQH - KOJ C6 H6 O4 C1=C(OC=C(....
2 1H1M - KMP C15 H10 O6 c1cc(ccc1C....
3 1H1I - QUE C15 H10 O7 c1cc(c(cc1....
4 1GQG - DCD C5 H11 N S2 CCN(CC)C(=....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1GQH - KOJ C6 H6 O4 C1=C(OC=C(....
2 1H1M - KMP C15 H10 O6 c1cc(ccc1C....
3 1H1I - QUE C15 H10 O7 c1cc(c(cc1....
4 1GQG - DCD C5 H11 N S2 CCN(CC)C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KMP; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 KMP 1 1
2 QUE 0.678571 0.967742
3 MYC 0.642857 0.967742
4 MRI 0.603448 1
5 IRH 0.59375 0.909091
6 CC6 0.532258 1
7 AFE 0.48 0.857143
8 AGI 0.444444 0.933333
9 GEN 0.4375 0.935484
10 J8G 0.426471 0.852941
11 SL0 0.418605 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GQG; Ligand: DCD; 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: 1gqg.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1GQG; Ligand: DCD; 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: 1gqg.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1GQG; Ligand: DCD; 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: 1gqg.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1GQG; Ligand: DCD; 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: 1gqg.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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