Receptor
PDB id Resolution Class Description Source Keywords
4D4C 1.3 Å EC: 3.2.1.101 THE CATALYTIC DOMAIN, BCGH76, OF BACILLUS CIRCULANS AMAN6 IN WITH 1,6-MANDMJ BACILLUS CIRCULANS HYDROLASE GLYCOSIDE HYDROLASE GH76 CAZY MANNAN ENZYME- CARBOHYDRATE INTERACTION GLYCOSIDASE INHIBITION TRANSITIO
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
DMJ MAN B:500;
A:500;
 Valid;
Valid;
 none;
none;
 Ki = 386.9 uM
n/a n/a
EDO A:510;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
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: DMJ MAN; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: DMJ MAN; Similar ligands found: 20
No: Ligand Similarity coefficient
1 DMJ MAN 1.0000
2 MAN MAN 0.9768
3 BMA MAN 0.9616
4 MMA MAN 0.9508
5 IFM MAN 0.9382
6 GLC GLC 0.9357
7 BGC GLC 0.9334
8 GLC GLA 0.9199
9 7K2 0.9198
10 BMA GLA 0.9185
11 GLC BGC 0.9116
12 MSX MAN 0.9086
13 BGC GLA 0.9055
14 DGO MAN 0.8918
15 7D1 MAN 0.8912
16 MAN IFM 0.8824
17 MAN G63 0.8777
18 MAN MVL 0.8738
19 SER MAN 0.8708
20 Z4Y MAN 0.8645
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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