Receptor
PDB id Resolution Class Description Source Keywords
3zst 2.3 Å EC: 2.4.99.16 GLGE ISOFORM 1 FROM STREPTOMYCES COELICOLOR WITH ALPHA-CYCLO BOUND STREPTOMYCES COELICOLOR HYDROLASE ALPHA-GLUCAN BIOSYNTHESIS GLYCOSIDE HYDROLASE FA
Ref.: STRUCTURE OF A STREPTOMYCES MALTOSYLTRANSFERASE GLG HOMOLOGUE OF A GENETICALLY VALIDATED ANTI-TUBERCULO TARGET. J.BIOL.CHEM. V. 286 38298 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:750;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
GLC GLC GLC GLC GLC GLC D:1;
C:1;
 Valid;
Valid;
 none;
none;
 ic50 ~ 19 mM
972.846 n/a OCC1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4U31 1.85 Å EC: 2.4.99.16 SCO GLGEI-V279S IN COMPLEX WITH MALTOSE-C-PHOSPHONATE STREPTOMYCES COELICOLOR INHIBITORS COMPLEX MALTOSE-C-PHOSPHONATE MALTOSYL-TRANSFERASTRANSFERASE
Ref.: CRYSTAL STRUCTURES OF MYCOBACTERIUM TUBERCULOSIS GL COMPLEXES WITH NON-COVALENT INHIBITORS. SCI REP V. 5 12830 2015
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4U2Z - TW7 GLC n/a n/a
2 3ZST ic50 ~ 19 mM GLC GLC GLC GLC GLC GLC n/a n/a
3 5LGW - GLC GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
4 4CN6 - BGC GLC n/a n/a
5 5CVS - GLC GLC GLC GLC GLC n/a n/a
6 3ZT6 - GLC GLC GLC GLC GLC GLC n/a n/a
7 4U2Y - RZM C12 H23 N O9 C([C@@H]1[....
8 3ZT7 - GLC GLC GLC GLC GLC GLC GLC n/a n/a
9 3ZT5 - GLC GLC n/a n/a
10 4U31 ic50 = 102 uM GPM GLC n/a n/a
11 5LGV - GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4U2Z - TW7 GLC n/a n/a
2 3ZST ic50 ~ 19 mM GLC GLC GLC GLC GLC GLC n/a n/a
3 5LGW - GLC GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
4 4CN6 - BGC GLC n/a n/a
5 5CVS - GLC GLC GLC GLC GLC n/a n/a
6 3ZT6 - GLC GLC GLC GLC GLC GLC n/a n/a
7 4U2Y - RZM C12 H23 N O9 C([C@@H]1[....
8 3ZT7 - GLC GLC GLC GLC GLC GLC GLC n/a n/a
9 3ZT5 - GLC GLC n/a n/a
10 4U31 ic50 = 102 uM GPM GLC n/a n/a
11 5LGV - GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4U2Z - TW7 GLC n/a n/a
2 3ZST ic50 ~ 19 mM GLC GLC GLC GLC GLC GLC n/a n/a
3 5LGW - GLC GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
4 4CN6 - BGC GLC n/a n/a
5 5CVS - GLC GLC GLC GLC GLC n/a n/a
6 3ZT6 - GLC GLC GLC GLC GLC GLC n/a n/a
7 4U2Y - RZM C12 H23 N O9 C([C@@H]1[....
8 3ZT7 - GLC GLC GLC GLC GLC GLC GLC n/a n/a
9 3ZT5 - GLC GLC n/a n/a
10 4U31 ic50 = 102 uM GPM GLC n/a n/a
11 5LGV - GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
12 5CGM - GLC GLC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLC GLC GLC GLC GLC GLC; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC GLC GLC GLC GLC GLC 1 1
2 GLC GLC GLC GLC GLC GLC 1 1
3 GLC GLC GLC GLC GLC GLC GLC GLC 1 1
4 GLC GLC GLC GLC 0.510638 0.939394
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC GLC GLC GLC GLC GLC; Similar ligands found: 4
No: Ligand Similarity coefficient
1 BGC BGC BGC BGC BGC BGC 0.9686
2 GLC AC1 GLC AC1 0.9208
3 BGC AC1 GLC AC1 0.9117
4 BGC G6D GLC ACI GLD ACI 0.8960
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4U31; Ligand: GPM GLC; 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: 4u31.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4U31; Ligand: GPM GLC; 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: 4u31.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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