Receptor
PDB id Resolution Class Description Source Keywords
4U2Z 2.26 Å EC: 2.4.99.16 X-RAY CRYSTAL STRUCTURE OF AN SCO GLGEI-V279S/1,2,2-TRIFLURO COMPLEX STREPTOMYCES COELICOLOR INHIBITOR COMPLEX FLUOROSUGAR MALTOSYL TRANSFERASE TRANSFER
Ref.: SYNTHESIS OF 2-DEOXY-2,2-DIFLUORO-ALPHA-MALTOSYL FL AND ITS X-RAY STRUCTURE IN COMPLEX WITH STREPTOMYCE COELICOLOR GLGEI-V279S. ORG.BIOMOL.CHEM. V. 13 7542 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TW7 GLC C:1;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
n/a n/a
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: TW7 GLC; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: TW7 GLC; Similar ligands found: 32
No: Ligand Similarity coefficient
1 TW7 GLC 1.0000
2 GLC GLC 0.9819
3 GLF B8D 0.9603
4 BGC GLC 0.9579
5 GLC BGC 0.9510
6 BGC BGC 0.9488
7 NOJ GLC 0.9442
8 MMA MAN 0.9341
9 BDF GLC 0.9322
10 RR7 GLC 0.9306
11 RZM 0.9287
12 MA1 GLC 0.9287
13 FRU GLC 0.9232
14 MYG 0.9222
15 SGC GLC 0.9187
16 GDQ GLC 0.9174
17 GLC 7LQ 0.9073
18 BQZ 0.8994
19 GLC FRU 0.8931
20 GLC IFM 0.8906
21 GLC Z9N 0.8900
22 GLC DMJ 0.8895
23 MAN MAN 0.8865
24 DGO Z61 0.8835
25 XYP GCU 0.8806
26 MAN GLC 0.8755
27 GPM GLC 0.8708
28 MA3 MA2 0.8708
29 7D1 MAN 0.8701
30 LG9 GLC 0.8692
31 MHD GAL 0.8566
32 Z9N GLC 0.8548
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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