Receptor
PDB id Resolution Class Description Source Keywords
5AGD 1.2 Å EC: 3.2.1.101 AN INACTIVE (D125N) VARIANT OF THE CATALYTIC DOMAIN, BCGH76, BACILLUS CIRCULANS AMAN6 IN COMPLEX WITH ALPHA-1,6-MANNOPEN BACILLUS CIRCULANS HYDROLASE ALPHA-MANNANASE MANNANASE GLYCOSIDE HYDROLASE CAZY MANNAN ENZYME-CARBOHYDRATE INTERACTION GLYCOSIDASE INHIBITION QUANTUM MECHANICS TRANSITION STATE
Ref.: EVIDENCE FOR A BOAT CONFORMATION AT THE TRANSITION GH76 ALPHA-1,6-MANNANASES- KEY ENZYMES IN BACTERIAL FUNGAL MANNOPROTEIN METABOLISM ANGEW.CHEM.INT.ED.ENGL. V. 54 5378 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MAN MAN MAN MAN MAN B:500;
A:500;
 Valid;
Valid;
 none;
none;
 submit data
n/a n/a
BMA MAN MAN MAN MAN C:1;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
826.704 n/a O=C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5N0F 1.69 Å EC: 3.2.1.101 THE CATALYTIC DOMAIN, BCGH76, OF BACILLUS CIRCULANS AMAN6 IN WITH 1,6-MANSIFG BACILLUS CIRCULANS GLYCOSIDE HYDROLASE COMPLEX MANNANASE S-LINKED POLYSACCHAHYDROLASE
Ref.: AN ATYPICAL INTERACTION EXPLAINS THE HIGH-AFFINITY NON-HYDROLYZABLE S-LINKED 1,6-ALPHA-MANNANASE INHIB CHEM. COMMUN. (CAMB.) V. 53 9238 2017
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4D4B - MSX MAN n/a n/a
2 5N0F Kd = 0.9 uM 7K2 C12 H23 N O7 S C1[C@@H]([....
3 4D4C Ki = 386.9 uM DMJ MAN n/a n/a
4 4D4D Kd = 1.12 uM IFM MAN n/a n/a
5 5AGD - BMA MAN MAN MAN MAN 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 2 families.
1 4D4B - MSX MAN n/a n/a
2 5N0F Kd = 0.9 uM 7K2 C12 H23 N O7 S C1[C@@H]([....
3 4D4C Ki = 386.9 uM DMJ MAN n/a n/a
4 4D4D Kd = 1.12 uM IFM MAN n/a n/a
5 5AGD - BMA MAN MAN MAN MAN n/a n/a
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4D4B - MSX MAN n/a n/a
2 5N0F Kd = 0.9 uM 7K2 C12 H23 N O7 S C1[C@@H]([....
3 4D4C Ki = 386.9 uM DMJ MAN n/a n/a
4 4D4D Kd = 1.12 uM IFM MAN n/a n/a
5 5AGD - BMA MAN MAN MAN MAN n/a n/a
6 5M77 Kd = 24.7 nM 7K2 7K3 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MAN MAN MAN MAN MAN; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 2; Ligand: BMA MAN MAN MAN MAN; Similar ligands found: 48
No: Ligand ECFP6 Tc MDL keys Tc
1 BMA MAN MAN MAN MAN 1 1
2 MMA MAN MAN 0.616438 0.891892
3 BMA MAN MAN 0.567568 0.942857
4 BMA MAN MAN MAN 0.536585 0.868421
5 BGC BGC BGC BGC 0.530864 0.942857
6 NAG BMA MAN MAN MAN MAN MAN 0.511364 0.825
7 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.510204 0.73913
8 BMA NGT MAN MAN 0.505376 0.666667
9 NAG NAG MAN MAN MAN 0.494845 0.693878
10 MAN BMA MAN MAN MAN MAN MAN 0.483871 0.891892
11 NDG BMA MAN MAN NAG MAN MAN 0.481132 0.693878
12 NAG BMA MAN MAN MAN MAN 0.479167 0.73913
13 H1M MAN MAN 0.47619 0.825
14 BGC GLC GLC 0.475 0.942857
15 MAN MAN MAN 0.465116 0.916667
16 MAN AML MAN MAN MAN MAN MAN MAN MAN 0.463918 0.785714
17 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.460784 0.73913
18 BGC GLC GLC GLC GLC 0.459459 0.942857
19 BGC GLC GLC GLC GLC GLC 0.459459 0.942857
20 MAN MAN BMA 0.45679 0.891892
21 BGC GLC GLC GLC 0.452381 0.942857
22 GLC GLC GLC GLC GLC 0.452381 0.942857
23 1GN ACY GAL 1GN BGC ACY GAL BGC 0.44898 0.693878
24 MAN MAN MAN MAN MAN MAN MAN 0.445652 0.942857
25 GLC GLC GLC 0.440476 0.891892
26 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.432432 0.693878
27 BMA BMA BMA BMA GLA 0.430233 0.942857
28 MBG GAL 0.426667 0.891892
29 MMA MAN 0.426667 0.891892
30 YZ0 MAN MAN NAG MAN 0.425743 0.708333
31 GAL SO4 GAL 0.421687 0.634615
32 OPM MAN MAN 0.41573 0.767442
33 BQZ 0.414286 0.857143
34 KDO MAN MAN MAN MAN MAN 0.410714 0.921053
35 BMA BMA BMA BMA GLA BMA GLA 0.410526 0.972222
36 GLC BGC BGC BGC 0.410256 0.942857
37 BGC BGC BGC BGC BGC 0.410256 0.942857
38 BGC BGC BGC BGC BGC BGC 0.410256 0.942857
39 BGC BGC BGC BGC BGC BGC BGC 0.410256 0.942857
40 BGC BGC BGC 0.410256 0.942857
41 BGC GAL GLA 0.407407 0.942857
42 AHR AHR AHR AHR AHR AHR 0.405405 0.810811
43 AHR AHR AHR AHR AHR 0.405405 0.810811
44 AHR AHR AHR AHR 0.405405 0.810811
45 GLC FRU GLA GLA GLA 0.402299 0.846154
46 GLC FRU GLA GLA 0.402299 0.846154
47 NAG NAG BMA MAN MAN MAN MAN 0.4 0.641509
48 GAL GLA 0.4 0.942857
Similar Ligands (3D)
Ligand no: 1; Ligand: MAN MAN MAN MAN MAN; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: BMA MAN MAN MAN MAN; 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 : 5N0F; Ligand: 7K2; 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: 5n0f.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5N0F; Ligand: 7K2; 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: 5n0f.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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