Receptor
PDB id Resolution Class Description Source Keywords
3E7J 2.1 Å EC: 3.-.-.- HEPARINASEII H202A/Y257A DOUBLE MUTANT COMPLEXED WITH A HEPA SULFATE TETRASACCHARIDE SUBSTRATE PEDOBACTER HEPARINUS ALPHA AND BETA LYASE ALPHA6/ALPHA6 INCOMPLETE TOROID SUGARPROTEIN LYASE
Ref.: CATALYTIC MECHANISM OF HEPARINASE II INVESTIGATED B SITE-DIRECTED MUTAGENESIS AND THE CRYSTAL STRUCTURE SUBSTRATE. J.BIOL.CHEM. V. 285 20051 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:3;
A:4;
A:5;
A:773;
B:773;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
NAG GCU NAG GCD C:1;
D:1;
Valid;
Valid;
none;
none;
submit data
758.636 n/a O=C(N...
ZN A:1;
B:2;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3E7J 2.1 Å EC: 3.-.-.- HEPARINASEII H202A/Y257A DOUBLE MUTANT COMPLEXED WITH A HEPA SULFATE TETRASACCHARIDE SUBSTRATE PEDOBACTER HEPARINUS ALPHA AND BETA LYASE ALPHA6/ALPHA6 INCOMPLETE TOROID SUGARPROTEIN LYASE
Ref.: CATALYTIC MECHANISM OF HEPARINASE II INVESTIGATED B SITE-DIRECTED MUTAGENESIS AND THE CRYSTAL STRUCTURE SUBSTRATE. J.BIOL.CHEM. V. 285 20051 2010
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 3E80 - NDG GCD n/a n/a
2 2FUT - SGN UAP n/a n/a
3 3E7J - NAG GCU NAG GCD 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 261 families.
1 3E80 - NDG GCD n/a n/a
2 2FUT - SGN UAP n/a n/a
3 3E7J - NAG GCU NAG GCD 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 214 families.
1 3E80 - NDG GCD n/a n/a
2 2FUT - SGN UAP n/a n/a
3 3E7J - NAG GCU NAG GCD n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAG GCU NAG GCD; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG GCU NAG GCD 1 1
2 GNS IDR GNS IDR GNS IDR GNS IDR 0.509091 0.625
3 NAG NAG NAG NAG NAG NAG 0.505155 0.907407
4 NDG NAG NAG NAG NAG 0.505155 0.907407
5 NAG NAG NAG NAG NAG 0.505155 0.907407
6 NAG NAG NAG NAG NAG NAG NAG NAG 0.505155 0.907407
7 BDP NPO NDG BDP NDG 0.504202 0.735294
8 NAG GAL NAG GAL NAG GAL 0.5 0.907407
9 NAG GAL NAG GAL 0.5 0.888889
10 ASG IDR ASG IDR 0.482456 0.710145
11 NAG BDP NAG BDP NAG BDP NAG 0.477477 0.925926
12 NAG NAG NAG TMX 0.466667 0.806452
13 ASG BDP ASG GCD 0.464 0.724638
14 GDL NAG 0.463918 0.888889
15 NAG GAL 0.463158 0.833333
16 BDP GNS BDP GNS BDP GNS BDP 0.460177 0.625
17 NAG NAG BMA MAN NAG 0.45614 0.907407
18 GAL NAG GAL 0.451923 0.833333
19 NAG NAG MAN MAN MAN 0.444444 0.888889
20 NAG GAL NAG 0.443396 0.888889
21 NAG BDP NAG BDP NAG BDP 0.442623 0.962963
22 MAN NAG GAL 0.442308 0.833333
23 NAG G6S 0.438095 0.681159
24 NAG BMA MAN MAN NAG GAL NAG GAL 0.434426 0.907407
25 GAL NAG GAL NAG GAL 0.431193 0.888889
26 BDP ASG BDP ASG BDP ASG 0.425197 0.694444
27 NG6 BDP ASG GCD 0.424242 0.73913
28 NAG GCS GCS 0.423423 0.872727
29 NAG GAL GAL 0.423077 0.833333
30 BGC GAL NGA 0.419048 0.833333
31 NDG BMA MAN MAN NAG GAL NAG 0.417323 0.907407
32 NAG NAG BMA MAN MAN NAG GAL NAG 0.414062 0.907407
33 NAG NAG 0.413462 0.907407
34 NAG GAL NAG GAL SIA 0.413043 0.910714
35 NAG GAL FUC A2G 0.411215 0.851852
36 NAG NAG BMA 0.409091 0.859649
37 BGC GAL NAG NAG GAL GAL 0.408333 0.888889
38 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.407692 0.888889
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG GCU NAG GCD; 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 : 3E7J; Ligand: NAG GCU NAG GCD; 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: 3e7j.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3E7J; Ligand: NAG GCU NAG GCD; 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: 3e7j.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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