Receptor
PDB id Resolution Class Description Source Keywords
4CD8 1.47 Å EC: 3.2.1.78 THE STRUCTURE OF GH113 BETA-MANNANASE AAMANA FROM ALICYCLOBA ACIDOCALDARIUS IN COMPLEX WITH MANMIM ALICYCLOBACILLUS ACIDOCALDARIUS HYDROLASE BETA-MANNOSIDASE MANNOSIDASE GLYCOSIDE HYDROLASGH113 CAZY ENZYME-CARBOHYDRATE INTERACTION GLYCOSIDASE INHIBITION QUANTUM MECHANICS BIOCATALYSIS CONFORMATION
Ref.: COMBINED INHIBITOR FREE-ENERGY LANDSCAPE AND STRUCT ANALYSIS REPORTS ON THE MANNOSIDASE CONFORMATIONAL COORDINATE. ANGEW.CHEM.INT.ED.ENGL. V. 53 1087 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MVL BMA A:400;
 Valid;
 none;
 Ki = 1.3 mM
362.335 n/a O(C1C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CD6 1.64 Å EC: 3.2.1.78 THE STRUCTURE OF GH113 BETA-MANNANASE AAMANA FROM ALICYCLOBA ACIDOCALDARIUS IN COMPLEX WITH MANIFG ALICYCLOBACILLUS ACIDOCALDARIUS HYDROLASE BETA-MANNOSIDASE MANNOSIDASE GLYCOSIDE HYDROLASGH113 CAZY ENZYME-CARBOHYDRATE INTERACTION GLYCOSIDASE INHIBITION QUANTUM MECHANICS BIOCATALYSIS CONFORMATION
Ref.: COMBINED INHIBITOR FREE-ENERGY LANDSCAPE AND STRUCT ANALYSIS REPORTS ON THE MANNOSIDASE CONFORMATIONAL COORDINATE. ANGEW.CHEM.INT.ED.ENGL. V. 53 1087 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4CD8 Ki = 1.3 mM MVL BMA n/a n/a
2 4CD6 Ki = 0.26 mM IFM BMA n/a n/a
3 4CD7 - IFM BMA 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 4CD8 Ki = 1.3 mM MVL BMA n/a n/a
2 4CD6 Ki = 0.26 mM IFM BMA n/a n/a
3 4CD7 - IFM BMA n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 5YLK - BMA C6 H12 O6 C([C@@H]1[....
2 5YLI - BMA BMA BMA BMA n/a n/a
3 5Z4T - BMA BMA n/a n/a
4 5YLL - BMA BMA BMA n/a n/a
5 4CD8 Ki = 1.3 mM MVL BMA n/a n/a
6 4CD6 Ki = 0.26 mM IFM BMA n/a n/a
7 4CD7 - IFM BMA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MVL BMA; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 MVL BMA 1 1
2 IDC 1 1
3 MVL 0.460317 0.872727
4 RZM 0.426471 0.689655
5 NOJ GLC 0.416667 0.639344
6 GLC DMJ 0.416667 0.639344
7 ABL 0.410959 0.672131
8 BGC GLA GAL 0.402985 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: MVL BMA; Similar ligands found: 23
No: Ligand Similarity coefficient
1 BEM BEM 0.9275
2 BMA BMA 0.9274
3 MAN BMA 0.9124
4 BGC BGC 0.9087
5 BMA BGC 0.9027
6 GCS GCS 0.8981
7 BMA MVL 0.8969
8 SHG BGC 0.8961
9 MGL SGC 0.8948
10 MGL GAL 0.8939
11 GLC BGC 0.8926
12 SGC BGC 0.8902
13 GLC GLC 0.8878
14 IFM BMA 0.8858
15 BGC GAL 0.8818
16 BGC Z9D 0.8745
17 BMA GAL 0.8729
18 ZT2 0.8708
19 9MR 0.8695
20 MAN MAN 0.8669
21 GLC GAL 0.8651
22 IFM BGC 0.8577
23 BGC OXZ 0.8556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CD6; Ligand: IFM BMA; 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: 4cd6.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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