Receptor
PDB id Resolution Class Description Source Keywords
7TAA 1.98 Å EC: 3.2.1.1 FAMILY 13 ALPHA AMYLASE IN COMPLEX WITH ACARBOSE ASPERGILLUS ORYZAE HYDROLASE GLYCOSYL HYDROLASE TAKA AMYLASE ACARBOSE
Ref.: STRUCTURE OF THE ASPERGILLUS ORYZAE ALPHA-AMYLASE COMPLEXED WITH THE INHIBITOR ACARBOSE AT 2.0 A RESOLUTION. BIOCHEMISTRY V. 36 10837 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ABC A:479;
 Valid;
 none;
 submit data
937.887 C37 H63 N O26 C[C@@...
CA A:480;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GVY 1.8 Å EC: 3.2.1.1 MONOCLINIC CRYSTAL FORM OF ASPERGILLUS NIGER ALPHA-AMYLASE I WITH MALTOSE AT 1.8 A RESOLUTION ASPERGILLUS ORYZAE (BETA-ALPHA)8 BARREL HYDROLASE
Ref.: MONOCLINIC CRYSTAL FORM OF ASPERGILLUS NIGER ALPHA-IN COMPLEX WITH MALTOSE AT 1.8 ANGSTROMS RESOLUTION ACTA CRYSTALLOGR.,SECT.F V. 62 716 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 7TAA - ABC C37 H63 N O26 C[C@@H]1[C....
2 2GVY - GLC GLC n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 7TAA - ABC C37 H63 N O26 C[C@@H]1[C....
2 2GVY - GLC GLC n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 6SAU - BGC GLC AC1 GLC AC1 n/a n/a
2 3VM7 - GLC C6 H12 O6 C([C@@H]1[....
3 7TAA - ABC C37 H63 N O26 C[C@@H]1[C....
4 2GVY - GLC GLC n/a n/a
5 6SAO - BGC GLC AC1 GLC AC1 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ABC; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 ABC 1 1
2 ACG 0.866667 1
3 ARE 0.776596 0.956522
4 AAO 0.776596 0.956522
5 7SA 0.742268 0.957447
6 QV4 0.715789 0.956522
7 6SA 0.695238 0.956522
8 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.53211 0.9375
9 TXT 0.485714 0.833333
10 GLC GLC G6D GLC ACI GLC 0.464912 0.916667
11 GLC GLC AGL HMC GLC 0.464912 0.916667
12 GLC GLC AC1 GLC GLC GLC 0.464912 0.916667
13 GLC AC1 GLC AC1 0.435897 0.918367
14 GLC GLC G6D GLC ACI G6D ACI 0.435897 0.918367
15 GLC GLC GLD GLC ACI GLD GLC ACI GLD ACI 0.435897 0.918367
16 GLC GLC G6D ADH GLC GLC 0.435644 0.895833
17 BGC GLC AGL GLC HMC AGL 0.432203 0.9375
18 GLC GLC G6D ACI 0.429825 0.916667
19 FUC GAL 0.428571 0.695652
20 GLC GAL BGC FUC 0.424242 0.717391
21 BGC GAL FUC 0.424242 0.717391
22 GLC GLC AGL HMC 0.422414 0.895833
23 BGC RAM BGC GAD 0.405172 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: ABC; 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 : 2GVY; Ligand: BGC GLC; 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: 2gvy.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2GVY; Ligand: GLC GLC; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 2gvy.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2CXG GLC G6D ACI GLC 43.5146
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