Receptor
PDB id Resolution Class Description Source Keywords
2QPU 1.7 Å EC: 3.2.1.1 SUGAR TONGS MUTANT S378P IN COMPLEX WITH ACARBOSE HORDEUM VULGARE ALPHA BETA 8 BARREL SUGAR TONGS MUTANT COMPLEX CARBOHYDRATMETABOLISM GERMINATION GLYCOSIDASE HYDROLASE METAL-BINDSECRETED
Ref.: THE 'PAIR OF SUGAR TONGS' SITE ON THE NON-CATALYTIC OF BARLEY ALPHA-AMYLASE PARTICIPATES IN SUBSTRATE B AND ACTIVITY FEBS J. V. 274 5055 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC C:4000;
 Invalid;
 none;
 submit data
180.156 C6 H12 O6 C([C@...
CA A:500;
A:501;
A:502;
A:503;
B:500;
B:501;
B:502;
B:503;
C:500;
C:501;
C:502;
C:503;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
EDO A:2000;
B:2001;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
QPU A:3000;
A:4000;
B:4000;
C:3000;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
469.481 C19 H35 N O12 CC1[C...
BGC GLC AC1 D:1;
 Valid;
 none;
 submit data
646.616 n/a O(CC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QPU 1.7 Å EC: 3.2.1.1 SUGAR TONGS MUTANT S378P IN COMPLEX WITH ACARBOSE HORDEUM VULGARE ALPHA BETA 8 BARREL SUGAR TONGS MUTANT COMPLEX CARBOHYDRATMETABOLISM GERMINATION GLYCOSIDASE HYDROLASE METAL-BINDSECRETED
Ref.: THE 'PAIR OF SUGAR TONGS' SITE ON THE NON-CATALYTIC OF BARLEY ALPHA-AMYLASE PARTICIPATES IN SUBSTRATE B AND ACTIVITY FEBS J. V. 274 5055 2007
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1P6W - GTM SGC SGC BGC n/a n/a
2 1RP9 - GLC GLC DAF n/a n/a
3 1RPK - GLC DAF n/a n/a
4 1RP8 - GLC GLC GLC GLC GLC n/a n/a
5 2QPU - QPU C19 H35 N O12 CC1[C@H]([....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1P6W - GTM SGC SGC BGC n/a n/a
2 1RP9 - GLC GLC DAF n/a n/a
3 1RPK - GLC DAF n/a n/a
4 1RP8 - GLC GLC GLC GLC GLC n/a n/a
5 2QPU - QPU C19 H35 N O12 CC1[C@H]([....
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 1P6W - GTM SGC SGC BGC n/a n/a
2 1RP9 - GLC GLC DAF n/a n/a
3 1RPK - GLC DAF n/a n/a
4 1RP8 - GLC GLC GLC GLC GLC n/a n/a
5 2QPU - QPU C19 H35 N O12 CC1[C@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QPU; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 QPU 1 1
2 GLC AGL 0.542857 0.933333
3 MAN BMA BMA 0.460526 0.772727
4 GLC GLC GLC 0.426829 0.772727
5 TXT 0.408602 0.911111
6 BGC BGC GLC BGC XYS BGC XYS XYS 0.404494 0.755556
Ligand no: 2; Ligand: BGC GLC AC1; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GLC AC1 1 1
2 GLC GLC GLC GLC GLC GLC AC1 0.744444 1
3 GLC GLC GLC AC1 0.744444 1
4 GLC GLC G6D GLC ACI G6D ACI 0.676768 0.959184
5 GLC AC1 GLC AC1 0.676768 0.959184
6 GLC GLC GLD GLC ACI GLD GLC ACI GLD ACI 0.676768 0.959184
7 BGC GLC AC1 GLC AC1 0.62037 0.921569
8 BGC GLC DAF GLC GLC GLC DAF 0.62037 0.921569
9 GLC GLC AC1 GLC GLC GLC 0.586538 1
10 GLC GLC AGL HMC GLC 0.586538 1
11 GLC GLC G6D GLC ACI GLC 0.586538 1
12 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.586538 0.938776
13 GLC GLC G6D ACI 0.578431 1
14 BGC GLC AGL GLC HMC AGL 0.560748 0.938776
15 6SA 0.504274 0.957447
16 GLC AC1 0.466667 0.893617
17 BGC GLC AGL GLC GLC GLC 0.45283 0.86
18 GAL GLC GLD ACI 0.443396 0.877551
19 GLC GLC GLC GLC GLC 0.438776 0.702128
20 BGC GLC GLC GLC 0.438776 0.702128
21 BGC GLC GLC 0.427083 0.702128
22 GLC GLC GLC G6D ACI GLC GLC 0.424779 0.877551
23 BGC DAF 0.423077 0.877551
24 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.42 0.702128
25 GLC BGC G6D ACI 0.414414 0.877551
26 GLC GLC GLC DAF DAF 0.412281 0.843137
27 BGC G6D GLC ACI G6D ACI 0.412281 0.843137
28 BGC GLC AC1 GLC GLC GLC AC1 0.412281 0.843137
Similar Ligands (3D)
Ligand no: 1; Ligand: QPU; Similar ligands found: 4
No: Ligand Similarity coefficient
1 GLC DAF 0.9218
2 BGC GLC GLC 0.9190
3 XYP GLC GLC 0.8931
4 BGC DAF 0.8627
Ligand no: 2; Ligand: BGC GLC AC1; Similar ligands found: 6
No: Ligand Similarity coefficient
1 GLC GLC DAF 0.9542
2 GLC G6D ADH GLC 0.9301
3 GLC G6D ACI GLC 0.9208
4 GLC GLC GLC GLC 0.8951
5 GLC GAL GLD ACI 0.8941
6 GLC GLC GLC BGC 0.8890
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QPU; Ligand: QPU; 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: 2qpu.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2QPU; Ligand: QPU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2qpu.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2QPU; Ligand: QPU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2qpu.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2QPU; Ligand: QPU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2qpu.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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