Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7K2 A:401;
B:401;
 Valid;
Valid;
 none;
none;
 Kd = 0.9 uM
325.379 C12 H23 N O7 S C1[C@...
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: 7K2; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 7K2 1 1
2 7K2 7K3 0.478261 0.934783
3 MSX MAN 0.451613 0.717391
4 U1Y BGC 0.446154 0.6875
5 YIO GAL 0.407407 0.75
6 GIF 0.403846 0.837209
7 IFM 0.403846 0.837209
Similar Ligands (3D)
Ligand no: 1; Ligand: 7K2; Similar ligands found: 9
No: Ligand Similarity coefficient
1 Z4Y MAN 0.9312
2 DMJ MAN 0.9198
3 IFM MAN 0.9106
4 PNA 0.9097
5 BMA MAN 0.9023
6 GLC GLC 0.8994
7 GLC BGC 0.8934
8 Z47 0.8801
9 IW2 0.8782
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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