Receptor
PDB id Resolution Class Description Source Keywords
3INA 1.9 Å EC: 4.2.2.7 CRYSTAL STRUCTURE OF HEPARIN LYASE I H151A MUTANT COMPLEXED DODECASACCHARIDE 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...
IDS SGN IDS SGN IDS SUS IDS SGN B:1;
 Valid;
 none;
 submit data
2390.82 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: IDS SGN IDS SGN IDS SUS IDS SGN; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 IDS SGN IDS SGN IDS SUS IDS SGN 1 1
2 ZDO IDS SUS BDP SGN 0.761062 0.969231
3 IDS SGN IDS SGN IDS SGN 0.684211 0.984375
4 IDS SGN IDS SGN IDS 0.675439 0.96875
5 SGN IDS SGN IDS 0.625 0.984127
6 IDY SGN 0.625 0.953846
7 SGN IDS SGN IDS SGN 0.578512 0.984375
8 SGN IDS SGN UAP 0.556452 0.953846
9 SGN IDS SGN IDS SGN UAP 0.556452 0.953846
10 IDY SUS 0.541284 0.923077
11 IDS SGN IDS SGN UAP 0.507463 0.953846
12 BDP NPO GNS IDS GNS BDP GNS 0.446043 0.851351
13 IDY GNX 0.442478 0.909091
Similar Ligands (3D)
Ligand no: 1; Ligand: IDS SGN IDS SGN IDS SUS IDS SGN; 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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