Receptor
PDB id Resolution Class Description Source Keywords
4E2O 2.1 Å EC: 3.2.1.1 CRYSTAL STRUCTURE OF ALPHA-AMYLASE FROM GEOBACILLUS THERMOLE GTA, COMPLEXED WITH ACARBOSE GEOBACILLUS THERMOLEOVORANS TIM BARREL CALCIUM BINDING HYDROLASE-HYDROLASE INHIBITOR C
Ref.: CRYSTAL STRUCTURE OF A COMPACT ALPHA-AMYLASE FROM GEOBACILLUS THERMOLEOVORANS. ENZYME.MICROB.TECHNOL. V. 53 46 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:501;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
BGC G6D GLC ACI G6D ACI C:1;
Valid;
none;
submit data
954.967 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4E2O 2.1 Å EC: 3.2.1.1 CRYSTAL STRUCTURE OF ALPHA-AMYLASE FROM GEOBACILLUS THERMOLE GTA, COMPLEXED WITH ACARBOSE GEOBACILLUS THERMOLEOVORANS TIM BARREL CALCIUM BINDING HYDROLASE-HYDROLASE INHIBITOR C
Ref.: CRYSTAL STRUCTURE OF A COMPACT ALPHA-AMYLASE FROM GEOBACILLUS THERMOLEOVORANS. ENZYME.MICROB.TECHNOL. V. 53 46 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4E2O - BGC G6D GLC ACI G6D ACI 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 15 families.
1 5A2C - GLC GLC n/a n/a
2 5A2B - GLC GLC n/a n/a
3 4E2O - BGC G6D GLC ACI G6D ACI 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 12 families.
1 5A2C - GLC GLC n/a n/a
2 5A2B - GLC GLC n/a n/a
3 4E2O - BGC G6D GLC ACI G6D ACI n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC G6D GLC ACI G6D ACI; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GLC AC1 GLC GLC GLC AC1 1 1
2 GLC GLC GLC DAF DAF 1 1
3 BGC G6D GLC ACI G6D ACI 1 1
4 GAL GLC GLD ACI 0.896104 0.957447
5 GLC GLC GLC G6D ACI GLC GLC 0.855422 0.957447
6 BGC DAF 0.831169 0.957447
7 GLC BGC G6D ACI 0.807229 0.957447
8 BGC GLC DAF GLC GLC GLC DAF 0.714286 0.921569
9 BGC GLC AC1 GLC AC1 0.714286 0.921569
10 BGC GLC AGL GLC GLC GLC 0.56383 0.86
11 GLC GLC GLC GLC GLC GLC AC1 0.530612 0.843137
12 GLC GLC GLC AC1 0.530612 0.843137
13 TXT 0.515464 0.914894
14 GLC GLC AGL HMC GLC 0.504762 0.843137
15 GLC GLC AC1 GLC GLC GLC 0.504762 0.843137
16 GLC GLC G6D GLC ACI GLC 0.504762 0.843137
17 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.504762 0.862745
18 GLC GLC AC1 0.488372 0.893617
19 GLC GLC G6D GLC ACI G6D ACI 0.485981 0.882353
20 GLC AC1 GLC AC1 0.485981 0.882353
21 GLC GLC GLD GLC ACI GLD GLC ACI GLD ACI 0.485981 0.882353
22 BGC GLC AGL GLC HMC AGL 0.481481 0.862745
23 GLC GLC G6D ACI 0.466667 0.843137
24 GLC GLC GLC GLC BGC GLC GLC 0.457831 0.702128
25 MAN BMA BMA BMA BMA BMA BMA 0.457831 0.702128
26 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.457831 0.702128
27 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.454545 0.723404
28 BGC BGC BGC BGC BGC BGC BGC BGC 0.444444 0.702128
29 BGC GAL FUC 0.419355 0.723404
30 GLC GAL BGC FUC 0.419355 0.723404
31 BMA BMA BMA BMA 0.413043 0.666667
32 BGC GLC AC1 0.412281 0.843137
33 BGC GAL GLA 0.4 0.702128
34 BGC GAL FUC GLA 0.4 0.723404
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC G6D GLC ACI G6D ACI; 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 : 4E2O; Ligand: BGC G6D GLC ACI G6D ACI; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 4e2o.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 6SAO BGC GLC AC1 GLC AC1 41.6856
2 2CXG GLC G6D ACI GLC 46.0352
3 1UKQ GLC GLC G6D ACI 46.4758
4 6SAU BGC GLC AC1 GLC AC1 48.0176
5 1QHO BGC GLC AGL GLC GLC GLC 48.8987
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