Receptor
PDB id Resolution Class Description Source Keywords
4D4B 1.3 Å EC: 3.2.1.101 THE CATALYTIC DOMAIN, BCGH76, OF BACILLUS CIRCULANS AMAN6 IN WITH MSMSME BACILLUS CIRCULANS HYDROLASE GLYCOSIDE HYDROLASE GH76 CAZY MANNAN ENZYME- CARBOHYDRATE INTERACTION GLYCOSIDASE INHIBITION QUANTUM MTRANSITION 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
MSX MAN C:1;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
388.458 n/a S(CC1...
EDO A:510;
B:510;
 Invalid;
Invalid;
 none;
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: MSX MAN; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 MSX MAN 1 1
2 U1Y BGC 0.62963 0.947368
3 7K2 7K3 0.57377 0.708333
4 HTG 0.465517 0.75
5 SOG 0.457627 0.75
6 7K2 0.451613 0.717391
7 IPT 0.431373 0.815789
8 YIO GAL 0.428571 0.944444
9 PTQ 0.419355 0.842105
Similar Ligands (3D)
Ligand no: 1; Ligand: MSX MAN; Similar ligands found: 6
No: Ligand Similarity coefficient
1 MMA MAN 0.9611
2 Z4Y MAN 0.9371
3 MAN MAN 0.9314
4 DMJ MAN 0.9086
5 BMA MAN 0.8992
6 GLC GLC 0.8872
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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