Receptor
PDB id Resolution Class Description Source Keywords
3E80 2.35 Å EC: 3.-.-.- STRUCTURE OF HEPARINASE II COMPLEXED WITH HEPARAN SULFATE DE DISACCHARIDE PRODUCT PEDOBACTER HEPARINUS ALPHA AND BETA LYASE FOLD ALPHA6/ALPHA6 INCOMPLETE TOROID BINDING PROTEIN 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
HS2 A:777;
B:777;
C:777;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
379.317 C14 H21 N O11 CC(=O...
PO4 A:2;
A:3;
A:5;
A:9;
B:1;
B:7;
B:8;
C:4;
C:6;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
RAM MAN GCU XYS A:773;
B:773;
C:773;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data n/a n/a n/a n/a
ZN A:1;
B:2;
C:3;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
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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: HS2; Similar ligands found: 81
No: Ligand ECFP6 Tc MDL keys Tc
1 HS2 1 1
2 L42 0.697368 0.730159
3 UCD 0.694444 0.979167
4 NDG GAL 0.585714 0.877551
5 NLC 0.585714 0.877551
6 GAL NDG 0.585714 0.877551
7 NAG FUC 0.547945 0.895833
8 CBS CBS 0.540541 0.862745
9 NAG GDL 0.540541 0.862745
10 NAG NDG 0.540541 0.862745
11 CBS 0.540541 0.862745
12 NAG GAD 0.5375 0.959184
13 GAD NDG 0.5375 0.959184
14 NGA GCD 0.5375 0.959184
15 GCD NGA 0.5375 0.959184
16 GCD ASG 0.523256 0.741935
17 NGK GCD 0.523256 0.741935
18 GLA GAL NAG 0.518987 0.877551
19 MAN BMA NAG 0.518987 0.877551
20 NAG GAL GAL 0.518987 0.877551
21 G6S NAG 0.518519 0.68254
22 NAG NAG NAG 0.512821 0.882353
23 NAG NAG NAG NDG 0.512821 0.882353
24 NAG NAG NDG 0.512821 0.882353
25 NAG NAG NAG NAG NAG NAG NAG NAG 0.512821 0.882353
26 NAG NAG NAG NAG 0.512821 0.882353
27 NAG NAG NAG NAG NDG NAG 0.512821 0.882353
28 NAG NAG NAG NAG NAG NAG 0.512821 0.882353
29 NDG NAG NAG NDG 0.512821 0.882353
30 CTO 0.512821 0.882353
31 NAG NAG NAG NAG NAG 0.512821 0.882353
32 NAG NAG NAG NAG NDG 0.512821 0.882353
33 NDG NAG NAG 0.512821 0.882353
34 NDG NAG NAG NAG 0.512821 0.882353
35 NDG NAG NAG NDG NAG 0.512821 0.882353
36 FUC GAL NDG 0.5 0.86
37 NDG GAL FUC 0.5 0.86
38 FUC GAL NAG 0.5 0.86
39 FUL GAL NAG 0.5 0.86
40 DR2 0.5 0.86
41 UNF 0.48 0.638298
42 UNG 0.48 0.638298
43 UNU GAL NAG 0.477273 0.882353
44 ASG 0.472222 0.666667
45 NAG GAL GAL NAG 0.471264 0.862745
46 GAL NAG GAL NAG GAL NAG 0.471264 0.882353
47 NAG GAL NAG 0.470588 0.862745
48 GCS GCS NAG 0.465909 0.826923
49 GAL BGC NAG GAL 0.465116 0.877551
50 CTO TMX 0.465116 0.75
51 TCG 0.465116 0.75
52 NAG BMA MAN MAN MAN MAN 0.451613 0.877551
53 GCD NG6 0.444444 0.730159
54 NG6 GCD 0.444444 0.730159
55 NAG GCU NAG GCD 0.442308 0.87037
56 NAG NAG NAG NAG NAG NAG NAG 0.430108 0.803571
57 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.425743 0.877551
58 MAN MAN NAG MAN NAG 0.424242 0.862745
59 NAG NAG BMA MAN MAN 0.424242 0.862745
60 BGC RAM BGC GAD 0.42268 0.72
61 FUC GAL NAG A2G 0.42268 0.803571
62 H3S 0.422222 0.656716
63 ASG BDP ASG GCD 0.422018 0.71875
64 SN5 SN5 0.419753 0.709091
65 BEK GAL NAG 0.418367 0.824561
66 4U2 0.417476 0.849057
67 NAG MAN MAN MAN NAG GAL NAG GAL 0.413462 0.882353
68 NAG MAN GAL BMA NDG MAN NAG GAL 0.413462 0.882353
69 MAN BMA NAG NAG MAN NAG GAL GAL 0.413462 0.882353
70 NAG MAN GAL BMA NAG MAN NAG GAL 0.413462 0.882353
71 A2G GAL NAG FUC 0.412371 0.882353
72 NDG 0.411765 0.8125
73 BM3 0.411765 0.8125
74 NAG 0.411765 0.8125
75 A2G 0.411765 0.8125
76 HSQ 0.411765 0.8125
77 NGA 0.411765 0.8125
78 8VZ 0.405063 0.846154
79 MAN NAG GAL 0.402299 0.877551
80 GAL NAG MAN 0.402299 0.877551
81 4U1 0.401869 0.833333
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
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