Receptor
PDB id Resolution Class Description Source Keywords
2QW1 1.7 Å NON-ENZYME: BINDING GLUCOSE/GALACTOSE BINDING PROTEIN BOUND TO 3-O-METHYL D-GLUC ESCHERICHIA COLI PERIPLASMIC BINDING PROTEIN ANTAGONIST CHEMOTAXIS TRANSPO3-O-METHYL GLUCOSE SUGAR TRANSPORT TRANSPORT PROTEIN
Ref.: STRUCTURE-BASED DESIGN OF A PERIPLASMIC BINDING PRO ANTAGONIST THAT PREVENTS DOMAIN CLOSURE. ACS CHEM.BIOL. V. 4 447 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3MG A:310;
Valid;
none;
Ki = 125 uM
194.182 C7 H14 O6 CO[C@...
CA A:311;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
NA A:312;
A:313;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GBP 1.9 Å NON-ENZYME: BINDING SUGAR AND SIGNAL-TRANSDUCER BINDING SITES OF THE ESCHERICHIA GALACTOSE CHEMORECEPTOR PROTEIN ESCHERICHIA COLI PERIPLASMIC BINDING PROTEIN
Ref.: SUGAR AND SIGNAL-TRANSDUCER BINDING SITES OF THE ES COLI GALACTOSE CHEMORECEPTOR PROTEIN. SCIENCE V. 242 1290 1988
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 2QW1 Ki = 125 uM 3MG C7 H14 O6 CO[C@H]1[C....
2 3GBP - BGC C6 H12 O6 C([C@@H]1[....
3 2GBP Kd = 0.1 uM BGC C6 H12 O6 C([C@@H]1[....
4 1GLG - GAL C6 H12 O6 C([C@@H]1[....
5 3GA5 Kd = 3.2 uM RGG C9 H18 O8 C([C@@H]1[....
6 2FVY - BGC C6 H12 O6 C([C@@H]1[....
7 1GCA Kd = 0.2 uM GAL C6 H12 O6 C([C@@H]1[....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 2QW1 Ki = 125 uM 3MG C7 H14 O6 CO[C@H]1[C....
2 3GBP - BGC C6 H12 O6 C([C@@H]1[....
3 2GBP Kd = 0.1 uM BGC C6 H12 O6 C([C@@H]1[....
4 1GLG - GAL C6 H12 O6 C([C@@H]1[....
5 3GA5 Kd = 3.2 uM RGG C9 H18 O8 C([C@@H]1[....
6 2FVY - BGC C6 H12 O6 C([C@@H]1[....
7 1GCA Kd = 0.2 uM GAL C6 H12 O6 C([C@@H]1[....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 2QW1 Ki = 125 uM 3MG C7 H14 O6 CO[C@H]1[C....
2 3GBP - BGC C6 H12 O6 C([C@@H]1[....
3 2GBP Kd = 0.1 uM BGC C6 H12 O6 C([C@@H]1[....
4 1GLG - GAL C6 H12 O6 C([C@@H]1[....
5 3GA5 Kd = 3.2 uM RGG C9 H18 O8 C([C@@H]1[....
6 2FVY - BGC C6 H12 O6 C([C@@H]1[....
7 1GCA Kd = 0.2 uM GAL C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3MG; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 3MG 1 1
2 2GS 0.5 1
3 32O 0.46875 0.764706
4 RIB 0.46875 0.764706
5 AHR 0.46875 0.764706
6 Z6J 0.46875 0.764706
7 FUB 0.46875 0.764706
8 M3M 0.446809 0.857143
9 LB2 0.446809 0.857143
10 MAN GLC 0.446809 0.857143
11 NGR 0.446809 0.857143
12 WOO 0.444444 0.875
13 ALL 0.444444 0.875
14 GAL 0.444444 0.875
15 GLC 0.444444 0.875
16 BGC 0.444444 0.875
17 GLA 0.444444 0.875
18 BMA 0.444444 0.875
19 GXL 0.444444 0.875
20 GIV 0.444444 0.875
21 MAN 0.444444 0.875
22 2H5 0.410256 0.777778
23 G3F 0.410256 0.777778
24 GLC BGC BGC BGC BGC BGC BGC 0.403846 0.857143
25 BGC BGC BGC GLC BGC BGC 0.403846 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GBP; Ligand: BGC; 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: 2gbp.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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