Receptor
PDB id Resolution Class Description Source Keywords
3K4Q 2.2 Å EC: 3.1.3.8 ASPERGILLUS NIGER PHYTASE IN COMPLEX WITH MYO-INOSITOL HEXAK ASPERGILLUS NIGER PHYTASE PHYA 3-PHOSPHOTASE MYO-INOSITOL HEXAKIS PHOSPHATEPHOSPHOHYDROLASE 37288-11-2 MYO-INOSITOL HEXAKIS SULFATE62-1 DISULFIDE BOND GLYCOPROTEIN HYDROLASE SECRETED
Ref.: THE STRUCTURE OF ASPERGILLUS NIGER PHYTASE PHYA IN WITH A PHYTATE MIMETIC BIOCHEM.BIOPHYS.RES.COMMUN. V. 397 745 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IHS A:500;
B:500;
 Valid;
Valid;
 none;
none;
 Ki = 4.6 uM
660.535 C6 H12 O24 S6 C1(C(...
NAG A:1082;
A:1184;
A:1316;
A:1353;
B:1082;
B:1184;
B:1316;
B:1353;
 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;
 submit data
221.208 C8 H15 N O6 CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3K4Q 2.2 Å EC: 3.1.3.8 ASPERGILLUS NIGER PHYTASE IN COMPLEX WITH MYO-INOSITOL HEXAK ASPERGILLUS NIGER PHYTASE PHYA 3-PHOSPHOTASE MYO-INOSITOL HEXAKIS PHOSPHATEPHOSPHOHYDROLASE 37288-11-2 MYO-INOSITOL HEXAKIS SULFATE62-1 DISULFIDE BOND GLYCOPROTEIN HYDROLASE SECRETED
Ref.: THE STRUCTURE OF ASPERGILLUS NIGER PHYTASE PHYA IN WITH A PHYTATE MIMETIC BIOCHEM.BIOPHYS.RES.COMMUN. V. 397 745 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3K4Q Ki = 4.6 uM IHS C6 H12 O24 S6 C1(C(C(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 1 families.
1 3K4Q Ki = 4.6 uM IHS C6 H12 O24 S6 C1(C(C(C(C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3K4Q Ki = 4.6 uM IHS C6 H12 O24 S6 C1(C(C(C(C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IHS; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IHS 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: IHS; Similar ligands found: 5
No: Ligand Similarity coefficient
1 IHP 0.9562
2 I6P 0.9126
3 I7P 0.8730
4 0EJ 0.8700
5 5MY 0.8652
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3K4Q; Ligand: IHS; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 3k4q.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5CDH TLA 20.5357
2 5CDH TLA 20.5357
3 5CDH TLA 20.5357
4 5CDH TLA 20.5357
Pocket No.: 2; Query (leader) PDB : 3K4Q; Ligand: IHS; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 3k4q.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5CDH TLA 20.5357
2 5CDH TLA 20.5357
3 5CDH TLA 20.5357
4 5CDH TLA 20.5357
5 5CDH TLA 20.5357
6 5CDH TLA 20.5357
7 5CDH TLA 20.5357
8 5CDH TLA 20.5357
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