Receptor
PDB id Resolution Class Description Source Keywords
5IEG 1.82 Å EC: 3.2.1.84 MURINE ENDOPLASMIC RETICULUM ALPHA-GLUCOSIDASE II WITH N-9'- METHOXYNONYL-1-DEOXYNOJIRIMYCIN MUS MUSCULUS ENZYME GLYCOSYL HYDROLASE GH31 QUALITY CONTROL EXOGLYCOSIDASHYDROLASE MON-DNJ
Ref.: STRUCTURES OF MAMMALIAN ER ALPHA-GLUCOSIDASE II CAP BINDING MODES OF BROAD-SPECTRUM IMINOSUGAR ANTIVIRA PROC.NATL.ACAD.SCI.USA V. 113 E4630 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P6G A:1015;
A:1011;
A:1009;
A:1010;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
282.331 C12 H26 O7 C(COC...
CA B:201;
B:202;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
DMS A:1012;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
FMT A:1004;
A:1005;
A:1006;
A:1007;
A:1008;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
PG4 B:203;
A:1014;
A:1013;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
NAG NAG C:1;
Invalid;
none;
submit data
408.404 n/a O=C(N...
6A9 A:1003;
Valid;
Atoms found MORE than expected: % Diff = 2;
submit data
319.437 C16 H33 N O5 COCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5H9O 2.37 Å EC: 3.2.1.84 COMPLEX OF MURINE ENDOPLASMIC RETICULUM ALPHA-GLUCOSIDASE II GLUCOSE MUS MUSCULUS ENZYME GLYCOSYL HYDROLASE GH31 QUALITY CONTROL EXOGLYCOSIDASHYDROLASE
Ref.: STRUCTURES OF MAMMALIAN ER ALPHA-GLUCOSIDASE II CAP BINDING MODES OF BROAD-SPECTRUM IMINOSUGAR ANTIVIRA PROC.NATL.ACAD.SCI.USA V. 113 E4630 2016
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5IED - CTS C8 H15 N O4 C1C[N@]2C[....
2 5IEF - NBV C10 H21 N O4 CCCC[N@@]1....
3 5IEE - NOJ C6 H13 N O4 C1[C@@H]([....
4 5IEG - 6A9 C16 H33 N O5 COCCCCCCCC....
5 5H9O - OXM C2 H3 N O3 C(=O)(C(=O....
6 5HJR - OXM C2 H3 N O3 C(=O)(C(=O....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5IED - CTS C8 H15 N O4 C1C[N@]2C[....
2 5IEF - NBV C10 H21 N O4 CCCC[N@@]1....
3 5IEE - NOJ C6 H13 N O4 C1[C@@H]([....
4 5IEG - 6A9 C16 H33 N O5 COCCCCCCCC....
5 5H9O - OXM C2 H3 N O3 C(=O)(C(=O....
6 5HJR - OXM C2 H3 N O3 C(=O)(C(=O....
7 5HJO - DGO Z61 n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5IED - CTS C8 H15 N O4 C1C[N@]2C[....
2 5IEF - NBV C10 H21 N O4 CCCC[N@@]1....
3 5IEE - NOJ C6 H13 N O4 C1[C@@H]([....
4 5IEG - 6A9 C16 H33 N O5 COCCCCCCCC....
5 5H9O - OXM C2 H3 N O3 C(=O)(C(=O....
6 5HJR - OXM C2 H3 N O3 C(=O)(C(=O....
7 5HJO - DGO Z61 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6A9; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 6A9 1 1
2 NND 0.714286 0.943396
3 NBV 0.591837 0.90566
4 D0J 0.550725 0.746269
5 MIG 0.520833 0.846154
Similar Ligands (3D)
Ligand no: 1; Ligand: 6A9; 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 : 5H9O; Ligand: OXM; 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: 5h9o.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5H9O; Ligand: GLC; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 5h9o.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4B9Z GLC GLC AC1 38.0661
2 3L4U DSK 38.7398
3 3WEO GLC GLC GLC GLC GLC GLC AC1 38.9732
4 5NN6 MIG 40.7235
5 3LPP KTL 43.7573
6 3LPP KTL 43.7573
7 3MKK BGC GLC 46.8468
Pocket No.: 3; Query (leader) PDB : 5H9O; Ligand: GLC; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 5h9o.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4AMW 5DI 33.7223
2 4B9Z GLC GLC AC1 38.0661
3 3WEO GLC GLC GLC GLC GLC GLC AC1 38.9732
4 5NN6 MIG 40.7235
5 3MKK BGC GLC 46.8468
6 3MKK GLC BGC 46.8468
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