Receptor
PDB id Resolution Class Description Source Keywords
5M77 1.46 Å EC: 7.-.-.- A GH76 FAMILY ENZYME STRUCTURE 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
EDO B:603;
A:606;
B:605;
A:604;
B:602;
A:601;
B:604;
A:603;
B:606;
B:609;
A:602;
B:601;
A:605;
B:608;
B:607;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
7K2 7K3 D:1;
C:1;
 Valid;
Valid;
 none;
none;
 Kd = 24.7 nM
504.598 n/a S(CC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5M77 1.46 Å EC: 7.-.-.- A GH76 FAMILY ENZYME STRUCTURE 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 (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 5M77 Kd = 24.7 nM 7K2 7K3 n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 5M77 Kd = 24.7 nM 7K2 7K3 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 7K3; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 7K2 7K3 1 1
2 MSX MAN 0.57377 0.708333
3 U1Y BGC 0.515152 0.68
4 7K2 0.478261 0.934783
5 IFM MAN 0.43662 0.875
Similar Ligands (3D)
Ligand no: 1; Ligand: 7K2 7K3; 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 : 5M77; Ligand: 7K2 7K3; 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: 5m77.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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