Receptor
PDB id Resolution Class Description Source Keywords
4CD5 1.1 Å EC: 3.2.1.- THE STRUCTURE OF GH26 BETA-MANNANASE CJMAN26C FROM CELLVIBRI JAPONICUS IN COMPLEX WITH MANMIM CELLVIBRIO JAPONICUS HYDROLASE BETA-MANNOSIDASE MANNOSIDASE GLYCOSIDE HYDROLASGH113 CAZY ENZYME-CARBOHYDRATE INTERACTION MANNOSE GLYCINHIBITION 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
NA A:1420;
A:1421;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
BMA MVL A:1422;
Valid;
none;
Ki = 194 nM
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CD5 1.1 Å EC: 3.2.1.- THE STRUCTURE OF GH26 BETA-MANNANASE CJMAN26C FROM CELLVIBRI JAPONICUS IN COMPLEX WITH MANMIM CELLVIBRIO JAPONICUS HYDROLASE BETA-MANNOSIDASE MANNOSIDASE GLYCOSIDE HYDROLASGH113 CAZY ENZYME-CARBOHYDRATE INTERACTION MANNOSE GLYCINHIBITION 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 (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2VX7 - BMA BMA n/a n/a
2 2VX6 - BMA BMA BMA BMA GLA n/a n/a
3 2VX5 - BMA C6 H12 O6 C([C@@H]1[....
4 4CD4 Ki = 263 nM BMA IFM n/a n/a
5 4CD5 Ki = 194 nM BMA MVL n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2VX7 - BMA BMA n/a n/a
2 2VX6 - BMA BMA BMA BMA GLA n/a n/a
3 2VX5 - BMA C6 H12 O6 C([C@@H]1[....
4 4CD4 Ki = 263 nM BMA IFM n/a n/a
5 4CD5 Ki = 194 nM BMA MVL n/a n/a
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1ODZ - MAN BMA n/a n/a
2 1GVY - MBF NIN BMA BMA n/a n/a
3 1GW1 - NIN MBF BMA BMA n/a n/a
4 2WHM - MAN BMA n/a n/a
5 2VX7 - BMA BMA n/a n/a
6 2VX6 - BMA BMA BMA BMA GLA n/a n/a
7 2VX5 - BMA C6 H12 O6 C([C@@H]1[....
8 4CD4 Ki = 263 nM BMA IFM n/a n/a
9 4CD5 Ki = 194 nM BMA MVL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BMA MVL; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: BMA MVL; Similar ligands found: 22
No: Ligand Similarity coefficient
1 BMA MVL 1.0000
2 IDC 0.9413
3 BMA BMA 0.9267
4 MAN BMA 0.9124
5 BEM BEM 0.9121
6 BMA BGC 0.9024
7 BGC BGC 0.9003
8 MGL SGC 0.9000
9 MVL BMA 0.8969
10 SHG BGC 0.8954
11 GCS GCS 0.8900
12 MGL GAL 0.8824
13 SGC BGC 0.8814
14 XMM 0.8798
15 GLC BGC 0.8798
16 MAN MAN 0.8770
17 ABL 0.8765
18 BGC GAL 0.8746
19 IFM BMA 0.8733
20 BMA IFM 0.8733
21 BGC Z9D 0.8694
22 9MR 0.8546
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CD5; Ligand: BMA MVL; 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: 4cd5.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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