Receptor
PDB id Resolution Class Description Source Keywords
1KYA 2.4 Å EC: 1.10.3.2 ACTIVE LACCASE FROM TRAMETES VERSICOLOR COMPLEXED WITH 2,5-X TRAMETES VERSICOLOR BLUE-COPPER OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF A FOUR-COPPER LACCASE COMPLEXE ARYLAMINE: INSIGHTS INTO SUBSTRATE RECOGNITION AND CORRELATION WITH KINETICS. BIOCHEMISTRY V. 41 7325 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CU A:500;
A:501;
A:502;
A:503;
B:500;
B:501;
B:502;
B:503;
C:500;
C:501;
C:502;
C:503;
D:500;
D:501;
D:502;
D:503;
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;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
63.546 Cu [Cu+2...
NAG NAG A:505;
A:507;
A:510;
B:605;
B:609;
B:611;
C:705;
C:707;
C:709;
D:805;
D:811;
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;
submit data
408.404 n/a O=C(N...
NAG A:513;
B:607;
C:711;
D:807;
D:813;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
PYE A:508;
A:509;
B:608;
B:614;
B:615;
B:616;
D:808;
D:809;
D:810;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
86.132 C5 H10 O C1CCO...
XYD A:514;
B:612;
C:712;
D:814;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
121.18 C8 H11 N Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KYA 2.4 Å EC: 1.10.3.2 ACTIVE LACCASE FROM TRAMETES VERSICOLOR COMPLEXED WITH 2,5-X TRAMETES VERSICOLOR BLUE-COPPER OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF A FOUR-COPPER LACCASE COMPLEXE ARYLAMINE: INSIGHTS INTO SUBSTRATE RECOGNITION AND CORRELATION WITH KINETICS. BIOCHEMISTRY V. 41 7325 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1KYA - XYD C8 H11 N Cc1ccc(c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1KYA - XYD C8 H11 N Cc1ccc(c(c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1HFU - MAN MAN n/a n/a
2 1KYA - XYD C8 H11 N Cc1ccc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XYD; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 XYD 1 1
2 2AC 0.571429 0.6
3 4M0 0.428571 0.6
4 ZZT 0.424242 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KYA; Ligand: XYD; Similar sites found: 2
This union binding pocket(no: 1) in the query (biounit: 1kya.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4Y2H SAH 0.03835 0.42167 2.27273
2 3NMV PYV 0.01093 0.41177 9.55056
Pocket No.: 2; Query (leader) PDB : 1KYA; Ligand: XYD; Similar sites found: 1
This union binding pocket(no: 2) in the query (biounit: 1kya.bio4) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BLE 5GP 0.01761 0.41871 3.81471
Pocket No.: 3; Query (leader) PDB : 1KYA; Ligand: XYD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1kya.bio3) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1KYA; Ligand: XYD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1kya.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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