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 COLI GALACTOSE CHEMORECEPTOR PROTEIN ESCHERICHIA COLI PERIPLASMIC BINDING PROTEIN
Ref.: SUGAR AND SIGNAL-TRANSDUCER BINDING SITES OF THE ESCHERICHIA 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 473 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 355 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 272 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: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 3MG 1 1
2 2GS 0.5 1
3 Z6J 0.46875 0.764706
4 RIB 0.46875 0.764706
5 AHR 0.46875 0.764706
6 FUB 0.46875 0.764706
7 32O 0.46875 0.764706
8 M3M 0.446809 0.857143
9 MAN GLC 0.446809 0.857143
10 LB2 0.446809 0.857143
11 GLC 0.444444 0.875
12 WOO 0.444444 0.875
13 BMA 0.444444 0.875
14 BGC 0.444444 0.875
15 GAL 0.444444 0.875
16 ALL 0.444444 0.875
17 GLA 0.444444 0.875
18 GIV 0.444444 0.875
19 MAN 0.444444 0.875
20 GXL 0.444444 0.875
21 2H5 0.410256 0.777778
22 G3F 0.410256 0.777778
23 BGC BGC BGC BGC BGC 0.403846 0.857143
24 BGC BGC BGC GLC BGC BGC 0.403846 0.857143
25 BGC BGC BGC 0.403846 0.857143
26 BGC BGC BGC ASO BGC BGC ASO 0.403846 0.857143
27 GLC BGC BGC BGC 0.403846 0.857143
28 GLC BGC BGC BGC BGC 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: 14
This union binding pocket(no: 1) in the query (biounit: 2gbp.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2P9H IPT 0.0003467 0.44304 4.46097
2 5A5W GUO 0.02124 0.4095 4.74308
3 1NC4 DOF 0.01375 0.40773 6.04651
4 5A7V MAN 0.01415 0.40998 6.4433
5 3O75 F1X 0.002948 0.41621 6.98529
6 2WW2 SWA 0.02836 0.40482 8.73786
7 2H3H BGC 0.004713 0.42355 17.4757
8 5XSS XYP 0.00243 0.40095 27.1845
9 4Y9T PA1 0.004486 0.43512 30.0971
10 2VK2 GZL 0.00001041 0.45751 30.3922
11 4IRX INS 0.000001606 0.53311 34.7973
12 2FN8 RIP 0.000003357 0.59586 34.9835
13 1DRJ RIP 0.000009101 0.57388 37.2694
14 1RPJ ALL 0.0007343 0.42053 38.1944
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