Receptor
PDB id Resolution Class Description Source Keywords
3WEO 1.45 Å EC: 3.2.1.20 SUGAR BEET ALPHA-GLUCOSIDASE WITH ACARVIOSYL-MALTOHEXAOSE BETA VULGARIS ALPHA-GLUCOSIDASE GLYCOSIDE HYDROLASE FAMILY 31 (BETA/ALPHBARREL ACARBOSE DERIVATIVE HYDROLASE
Ref.: STRUCTURAL ADVANTAGE OF SUGAR BEET ALPHA-GLUCOSIDAS STABILIZE THE MICHAELIS COMPLEX WITH LONG-CHAIN SUB J.BIOL.CHEM. V. 290 1796 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG FUC NAG B:1;
 Invalid;
 none;
 submit data
n/a n/a
GOL A:1012;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
NAG A:1009;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
SO4 A:1013;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
NAG NAG C:1;
 Invalid;
 none;
 submit data
408.404 n/a O=C(N...
GLC GLC GLC GLC GLC GLC AC1 D:1;
 Valid;
 none;
 Ki = 0.888 uM
1295.18 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WEO 1.45 Å EC: 3.2.1.20 SUGAR BEET ALPHA-GLUCOSIDASE WITH ACARVIOSYL-MALTOHEXAOSE BETA VULGARIS ALPHA-GLUCOSIDASE GLYCOSIDE HYDROLASE FAMILY 31 (BETA/ALPHBARREL ACARBOSE DERIVATIVE HYDROLASE
Ref.: STRUCTURAL ADVANTAGE OF SUGAR BEET ALPHA-GLUCOSIDAS STABILIZE THE MICHAELIS COMPLEX WITH LONG-CHAIN SUB J.BIOL.CHEM. V. 290 1796 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3W37 - GLC GLC AC1 n/a n/a
2 3WEO Ki = 0.888 uM GLC GLC GLC GLC GLC GLC AC1 n/a n/a
3 3WEL Ki = 2.66 uM GLC GLC GLC AC1 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 8 families.
1 3W37 - GLC GLC AC1 n/a n/a
2 3WEO Ki = 0.888 uM GLC GLC GLC GLC GLC GLC AC1 n/a n/a
3 3WEL Ki = 2.66 uM GLC GLC GLC AC1 n/a n/a
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3W37 - GLC GLC AC1 n/a n/a
2 3WEO Ki = 0.888 uM GLC GLC GLC GLC GLC GLC AC1 n/a n/a
3 3WEL Ki = 2.66 uM GLC GLC GLC AC1 n/a n/a
4 3L4W Ki = 1 uM MIG C8 H17 N O5 C1[C@@H]([....
5 3L4X Ki = 0.13 uM NR3 C12 H24 O12 S2 C1[C@H]([C....
6 3L4Y Ki = 0.1 uM NR4 C12 H24 O12 S2 C1[C@H]([C....
7 3CTT Ki = 0.45 uM 3CU C8 H15 N O5 C1[C@@H]([....
8 3L4V Ki = 0.19 uM KTL C12 H24 O12 S2 C1[C@H]([C....
9 2QMJ Ki = 62 uM GLC GLC AC1 n/a n/a
10 3L4T Ki = 3.8 uM BJ1 C10 H20 O10 S2 C1[C@H]([C....
11 3L4U Ki = 0.03 uM DSK C12 H25 O9 S C1[C@H]([C....
12 3L4Z Ki = 0.19 uM SSD C9 H18 O9 S2 C1[C@H]([C....
13 5NN4 Kd = 11.57 mM SC2 C5 H9 N O3 S CC(=O)N[C@....
14 5NN8 - GLC GLC AC1 n/a n/a
15 5NN6 Ki = 3 uM MIG C8 H17 N O5 C1[C@@H]([....
16 5NN5 Ki = 3.4 uM NOJ C6 H13 N O4 C1[C@@H]([....
17 3LPP Ki = 0.6 uM KTL C12 H24 O12 S2 C1[C@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLC GLC GLC GLC GLC GLC AC1; Similar ligands found: 40
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC GLC GLC GLC GLC AC1 1 1
2 GLC GLC GLC AC1 1 1
3 GLC GLC G6D GLC ACI G6D ACI 0.890244 0.959184
4 GLC GLC GLD GLC ACI GLD GLC ACI GLD ACI 0.890244 0.959184
5 GLC AC1 GLC AC1 0.890244 0.959184
6 BGC GLC DAF GLC GLC GLC DAF 0.802198 0.921569
7 BGC GLC AC1 GLC AC1 0.802198 0.921569
8 BGC GLC AC1 0.744444 1
9 GLC GLC G6D GLC ACI GLC 0.730337 1
10 GLC GLC AC1 GLC GLC GLC 0.730337 1
11 GLC GLC AGL HMC GLC 0.730337 1
12 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.730337 0.938776
13 BGC GLC AGL GLC HMC AGL 0.714286 0.938776
14 GLC GLC G6D ACI 0.685393 1
15 GAL GLC GLD ACI 0.577778 0.877551
16 BGC GLC AGL GLC GLC GLC 0.571429 0.86
17 GLC AC1 0.531646 0.893617
18 BGC G6D GLC ACI G6D ACI 0.530612 0.843137
19 GLC GLC GLC DAF DAF 0.530612 0.843137
20 BGC GLC AC1 GLC GLC GLC AC1 0.530612 0.843137
21 GLC GLC GLC G6D ACI GLC GLC 0.530612 0.877551
22 BGC DAF 0.522222 0.877551
23 7SA 0.514563 0.918367
24 GLC GLC AC1 0.512195 0.893617
25 GLC BGC G6D ACI 0.489796 0.877551
26 GLC AGL HMC 0.46875 0.897959
27 GLC GLC GLC GLC BGC GLC GLC 0.4625 0.702128
28 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.4625 0.702128
29 MAN BMA BMA BMA BMA BMA BMA 0.4625 0.702128
30 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.458824 0.6875
31 AAO 0.45283 0.957447
32 ARE 0.45283 0.957447
33 ACG 0.448598 0.916667
34 GLC GLC AGL HMC 0.433962 0.897959
35 BGC BGC BGC BGC BGC BGC BGC BGC 0.431818 0.702128
36 TXT 0.43 0.836735
37 BGC GAL FUC 0.422222 0.723404
38 GLC GAL BGC FUC 0.422222 0.723404
39 BMA BMA BMA BMA 0.41573 0.666667
40 BGC GAL NGA 0.4 0.803922
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC GLC GLC GLC GLC GLC AC1; 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 : 3WEO; Ligand: GLC GLC GLC GLC GLC GLC AC1; Similar sites found with APoc: 7
This union binding pocket(no: 1) in the query (biounit: 3weo.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4AMW 5DI 28.5871
2 5H9O GLC 38.9732
3 5HJO DGO Z61 38.9732
4 5H9O GLC 38.9732
5 5DKY NOJ 39.8686
6 3MKK GLC BGC 44.7447
7 3MKK BGC GLC 44.7447
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