Receptor
PDB id Resolution Class Description Source Keywords
5YAS 2.2 Å EC: 4.1.2.39 HYDROXYNITRILE LYASE COMPLEXED WITH HEXAFLUOROACETONE HEVEA BRASILIENSIS OXYNITRILASE CYANOGENESIS CYANOHYDRIN FORMATION LYASE
Ref.: THREE-DIMENSIONAL STRUCTURES OF ENZYME-SUBSTRATE CO OF THE HYDROXYNITRILE LYASE FROM HEVEA BRASILIENSIS PROTEIN SCI. V. 8 1990 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAC A:300;
Valid;
none;
Ki = 0.55 mM
184.037 C3 H2 F6 O2 C(C(F...
SO4 A:400;
A:401;
A:402;
A:403;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5YAS 2.2 Å EC: 4.1.2.39 HYDROXYNITRILE LYASE COMPLEXED WITH HEXAFLUOROACETONE HEVEA BRASILIENSIS OXYNITRILASE CYANOGENESIS CYANOHYDRIN FORMATION LYASE
Ref.: THREE-DIMENSIONAL STRUCTURES OF ENZYME-SUBSTRATE CO OF THE HYDROXYNITRILE LYASE FROM HEVEA BRASILIENSIS PROTEIN SCI. V. 8 1990 1999
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1YAS - HIS C6 H10 N3 O2 c1c([nH+]c....
2 1YB7 - ICN C6 H11 N O CC(C)[C@@]....
3 1SC9 - CNH C4 H7 N O CC(C)(C#N)....
4 1YB6 - MNN C8 H7 N O c1ccc(cc1)....
5 5YAS Ki = 0.55 mM FAC C3 H2 F6 O2 C(C(F)(F)F....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EB9 - HBA C7 H6 O2 c1cc(ccc1C....
2 1E8D - CNH C4 H7 N O CC(C)(C#N)....
3 1DWQ - ATO C3 H5 Cl O CC(=O)CCl
4 1YAS - HIS C6 H10 N3 O2 c1c([nH+]c....
5 1YB7 - ICN C6 H11 N O CC(C)[C@@]....
6 1SC9 - CNH C4 H7 N O CC(C)(C#N)....
7 1YB6 - MNN C8 H7 N O c1ccc(cc1)....
8 5YAS Ki = 0.55 mM FAC C3 H2 F6 O2 C(C(F)(F)F....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EB9 - HBA C7 H6 O2 c1cc(ccc1C....
2 1E8D - CNH C4 H7 N O CC(C)(C#N)....
3 1DWQ - ATO C3 H5 Cl O CC(=O)CCl
4 1YAS - HIS C6 H10 N3 O2 c1c([nH+]c....
5 1YB7 - ICN C6 H11 N O CC(C)[C@@]....
6 1SC9 - CNH C4 H7 N O CC(C)(C#N)....
7 1YB6 - MNN C8 H7 N O c1ccc(cc1)....
8 5YAS Ki = 0.55 mM FAC C3 H2 F6 O2 C(C(F)(F)F....
9 1Y7I Kd = 90 nM SAL C7 H6 O3 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAC; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FAC 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5YAS; Ligand: FAC; 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: 5yas.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5YAS; Ligand: FAC; 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: 5yas.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5YAS; Ligand: FAC; 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: 5yas.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5YAS; Ligand: FAC; 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: 5yas.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5YAS; Ligand: FAC; 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: 5yas.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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