Receptor
PDB id Resolution Class Description Source Keywords
2XFF 1.31 Å EC: 3.2.1.2 CRYSTAL STRUCTURE OF BARLEY BETA-AMYLASE COMPLEXED WITH ACAR HORDEUM VULGARE HYDROLASE CARBOHYDRATE METABOLISM GLYCOSYL HYDROLASE FAMILSTARCH DEGRADATION GERMINATION
Ref.: CHEMICAL GENETICS AND CEREAL STARCH METABOLISM: STR BASIS OF THE NON-COVALENT AND COVALENT INHIBITION O BETA-AMYLASE. MOL.BIOSYST. V. 7 718 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1490;
A:1491;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
BGC GLC AC1 B: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
2XG9 1.8 Å EC: 3.2.1.2 CRYSTAL STRUCTURE OF BARLEY BETA-AMYLASE COMPLEXED WITH 4-O- GLUCOPYRANOSYLMORANOLINE HORDEUM VULGARE GLYCOSIDASE CARBOHYDRATE METABOLISM GLYCOSYL HYDROLASE FAMSTARCH DEGRADATION GERMINATION HYDROLASE
Ref.: CHEMICAL GENETICS AND CEREAL STARCH METABOLISM: STR BASIS OF THE NON-COVALENT AND COVALENT INHIBITION O BETA-AMYLASE. MOL.BIOSYST. V. 7 718 2011
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2XFF - BGC GLC AC1 n/a n/a
2 2XGI - J5B C10 H20 O7 C[C@H](CCO....
3 2XFY - GLC GLC GLC GLC GLC GLC n/a n/a
4 2XG9 Ki = 70 uM NOJ GLC n/a n/a
5 1B1Y - BGC GLC n/a n/a
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1BTC - GLC GLC GLC GLC GLC GLC n/a n/a
2 1WDS - BGC GLC n/a n/a
3 1Q6D Kd = 0.46 mM GLC GLC n/a n/a
4 1BYC - BGC GLC GLC GLC n/a n/a
5 1V3H - GLC GLC GLC GLC GLC n/a n/a
6 1BYD - RR7 GLC n/a n/a
7 1Q6E Kd = 2.4 mM GLC GLC n/a n/a
8 1BFN Ki = 1.64 mM GLC GLC GLC GLC GLC GLC GLC n/a n/a
9 1WDQ Kd = 10.45 mM GLC GLC n/a n/a
10 1BYB - GLC GLC GLC GLC n/a n/a
11 1WDR Kd = 3.05 mM GLC GLC GLC GLC n/a n/a
12 1Q6C Kd = 5.1 mM GLC GLC n/a n/a
13 1V3I - BGC GLC n/a n/a
14 1Q6F - GLC BGC n/a n/a
15 1Q6G Kd = 8.8 mM GLC GLC n/a n/a
16 2XFF - BGC GLC AC1 n/a n/a
17 2XGI - J5B C10 H20 O7 C[C@H](CCO....
18 2XFY - GLC GLC GLC GLC GLC GLC n/a n/a
19 2XG9 Ki = 70 uM NOJ GLC n/a n/a
20 1B1Y - BGC GLC n/a n/a
21 5WQU - GLC GLC GLC GLC n/a n/a
22 1FA2 - RR7 GLC n/a n/a
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1BTC - GLC GLC GLC GLC GLC GLC n/a n/a
2 1WDS - BGC GLC n/a n/a
3 1Q6D Kd = 0.46 mM GLC GLC n/a n/a
4 1BYC - BGC GLC GLC GLC n/a n/a
5 1V3H - GLC GLC GLC GLC GLC n/a n/a
6 1BYD - RR7 GLC n/a n/a
7 1Q6E Kd = 2.4 mM GLC GLC n/a n/a
8 1BFN Ki = 1.64 mM GLC GLC GLC GLC GLC GLC GLC n/a n/a
9 1WDQ Kd = 10.45 mM GLC GLC n/a n/a
10 1BYB - GLC GLC GLC GLC n/a n/a
11 1WDR Kd = 3.05 mM GLC GLC GLC GLC n/a n/a
12 1Q6C Kd = 5.1 mM GLC GLC n/a n/a
13 1V3I - BGC GLC n/a n/a
14 1Q6F - GLC BGC n/a n/a
15 1Q6G Kd = 8.8 mM GLC GLC n/a n/a
16 2XFF - BGC GLC AC1 n/a n/a
17 2XGI - J5B C10 H20 O7 C[C@H](CCO....
18 2XFY - GLC GLC GLC GLC GLC GLC n/a n/a
19 2XG9 Ki = 70 uM NOJ GLC n/a n/a
20 1B1Y - BGC GLC n/a n/a
21 5WQU - GLC GLC GLC GLC n/a n/a
22 1FA2 - RR7 GLC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; 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: 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 : 2XG9; Ligand: NOJ 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: 2xg9.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
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