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 A:774;
B:774;
Valid;
Valid;
none;
none;
submit data
758.636 n/a O=C([...
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 218 families.
1 3E80 - HS2 C14 H21 N O11 CC(=O)NC1C....
2 2FUT - H1S C12 H15 N O19 S3 C1=C(O[C@H....
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 176 families.
1 3E80 - HS2 C14 H21 N O11 CC(=O)NC1C....
2 2FUT - H1S C12 H15 N O19 S3 C1=C(O[C@H....
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 143 families.
1 3E80 - HS2 C14 H21 N O11 CC(=O)NC1C....
2 2FUT - H1S C12 H15 N O19 S3 C1=C(O[C@H....
3 3E7J - NAG GCU NAG GCD n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAG GCU NAG GCD; Similar ligands found: 65
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG GCU NAG GCD 1 1
2 NDG NAG NAG NDG NAG 0.505155 0.907407
3 NAG NAG NAG NAG NAG 0.505155 0.907407
4 NAG NAG NAG NAG NAG NAG 0.505155 0.907407
5 NAG NAG NAG NAG NDG NAG 0.505155 0.907407
6 NAG NAG NDG 0.505155 0.907407
7 NAG NAG NAG NDG 0.505155 0.907407
8 NAG NAG NAG NAG 0.505155 0.907407
9 NAG NAG NAG NAG NAG NAG NAG NAG 0.505155 0.907407
10 NAG NAG NAG 0.505155 0.907407
11 NDG NAG NAG NDG 0.505155 0.907407
12 CTO 0.505155 0.907407
13 NDG NAG NAG 0.505155 0.907407
14 NDG NAG NAG NAG 0.505155 0.907407
15 NAG NAG NAG NAG NDG 0.505155 0.907407
16 NDG BDP BDP NPO NDG 0.504202 0.735294
17 GAL NAG GAL NAG GAL NAG 0.5 0.907407
18 NAG GAL GAL NAG 0.5 0.888889
19 NAG BDP NAG BDP NAG BDP NAG 0.477477 0.925926
20 NAG GCU NAG GCU NAG GCU 5AX 0.477477 0.925926
21 ASG IDR IDR ASG 0.473684 0.731343
22 TCG 0.466667 0.806452
23 CTO TMX 0.466667 0.806452
24 ASG BDP ASG GCD 0.464 0.746269
25 NAG GDL 0.463918 0.888889
26 CBS CBS 0.463918 0.888889
27 CBS 0.463918 0.888889
28 NAG NDG 0.463918 0.888889
29 NLC 0.463158 0.833333
30 GAL NDG 0.463158 0.833333
31 NDG GAL 0.463158 0.833333
32 G6S NAG 0.451923 0.686567
33 NAG NAG NAG NAG NAG NAG NAG 0.45045 0.862069
34 MAN MAN NAG MAN NAG 0.444444 0.888889
35 NAG NAG BMA MAN MAN 0.444444 0.888889
36 NAG GAL NAG 0.443396 0.888889
37 NAG BDP NAG BDP NAG BDP 0.442623 0.962963
38 MAN NAG GAL 0.442308 0.833333
39 GAL NAG MAN 0.442308 0.833333
40 HS2 0.442308 0.87037
41 GLC GAL NAG GAL 0.440367 0.833333
42 NAG FUC 0.438776 0.814815
43 NAG MAN MAN MAN NAG GAL NAG GAL 0.434426 0.907407
44 NAG MAN GAL BMA NDG MAN NAG GAL 0.434426 0.907407
45 NAG MAN GAL BMA NAG MAN NAG GAL 0.434426 0.907407
46 MAN BMA NAG NAG MAN NAG GAL GAL 0.434426 0.907407
47 ASG BDP GCD NG6 0.431818 0.761194
48 NAG GAL GAL NAG GAL 0.431193 0.888889
49 BDP ASG BDP ASG BDP ASG 0.428571 0.714286
50 GAL NAG GAL 0.425926 0.836364
51 MAN BMA NAG 0.423077 0.833333
52 NAG GAL GAL 0.423077 0.833333
53 GLA GAL NAG 0.423077 0.833333
54 NAG BMA NAG MAN MAN NAG NAG 0.419355 0.907407
55 NGA GAL BGC 0.419048 0.833333
56 NAG MAN BMA NDG MAN NAG GAL 0.417323 0.907407
57 NDG GAL FUC 0.411215 0.851852
58 FUC GAL NAG 0.411215 0.851852
59 DR2 0.411215 0.851852
60 FUC GAL NDG 0.411215 0.851852
61 FUL GAL NAG 0.411215 0.851852
62 NAG NAG BMA 0.409091 0.859649
63 NAG NDG BMA 0.409091 0.859649
64 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.407692 0.888889
65 GCS GCS NAG 0.401786 0.888889
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: 1
This union binding pocket(no: 1) in the query (biounit: 3e7j.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3SHR CMP 0.01218 0.41745 5.07343
Pocket No.: 2; Query (leader) PDB : 3E7J; Ligand: NAG GCU NAG GCD; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback