Receptor
PDB id Resolution Class Description Source Keywords
3IN9 2 Å EC: 4.2.2.7 CRYSTAL STRUCTURE OF HEPARIN LYASE I COMPLEXED WITH DISACCHA HEPARIN BACTEROIDES THETAIOTAOMICRON JELLY ROLL LYASE
Ref.: STRUCTURAL SNAPSHOTS OF HEPARIN DEPOLYMERIZATION BY LYASE I J.BIOL.CHEM. V. 284 34019 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:379;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
SGN UAP C:1;
B:1;
 Valid;
Valid;
 none;
none;
 submit data
575.454 n/a S(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ILR 1.5 Å EC: 4.2.2.7 STRUCTURE OF HEPARINASE I FROM BACTEROIDES THETAIOTAOMICRON WITH TETRASACCHARIDE PRODUCT BACTEROIDES THETAIOTAOMICRON HEPARIN POLYSACCHARIDE LYASE BETA-JELLY ROLL LYASE
Ref.: STRUCTURAL SNAPSHOTS OF HEPARIN DEPOLYMERIZATION BY LYASE I. J.BIOL.CHEM. V. 284 34019 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3INA - IDS SGN IDS SGN IDS SUS IDS SGN n/a n/a
2 3IN9 - SGN UAP n/a n/a
3 3ILR - SGN IXD n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3INA - IDS SGN IDS SGN IDS SUS IDS SGN n/a n/a
2 3IN9 - SGN UAP n/a n/a
3 3ILR - SGN IXD n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3INA - IDS SGN IDS SGN IDS SUS IDS SGN n/a n/a
2 3IN9 - SGN UAP n/a n/a
3 3ILR - SGN IXD n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SGN UAP; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 SGN UAP 1 1
2 SGN IDU 0.611111 0.924242
3 SGN IDS SGN UAP 0.482456 0.925373
4 SGN IDS SGN IDS SGN UAP 0.482456 0.925373
5 SGN IDS SGN IDS 0.476636 0.895522
6 SGN IDS SGN IDS SGN 0.464912 0.925373
7 GNS UAP 0.458333 0.925373
Similar Ligands (3D)
Ligand no: 1; Ligand: SGN UAP; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ILR; Ligand: IXD SGN; 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: 3ilr.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
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