Receptor
PDB id Resolution Class Description Source Keywords
3GA5 1.87 Å NON-ENZYME: BINDING X-RAY STRUCTURE OF GLUCOSE/GALACTOSE RECEPTOR FROM SALMONELLA TYPHIMURIUM IN COMPLEX WITH (2R)-GLYCERYL-BETA- D -GALACTOPYRANOSIDE SALMONELLA TYPHIMURIUM GLUCOSE/GALACTOSE BINDING PROTEIN GLYCERYL GALACTOSIDE SALMONELLA ENTERICA SEROVAR TYPHIMURIUM CALCIUM CHEMOTAXIS PERIPLASM SUGAR TRANSPORT TRANSPORT SUGAR BINDING PROTEIN
Ref.: X-RAY STRUCTURE OF GLUCOSE/GALACTOSE RECEPTOR FROM SALMONELLA TYPHIMURIUM IN COMPLEX WITH THE PHYSIOLOGICAL LIGAND, (2R)-GLYCERYL-BETA-D-GALACTOPYRANOSIDE FEBS J. V. 276 2116 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:500;
B:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
NA A:700;
B:701;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
RGG A:400;
B:401;
Valid;
Valid;
none;
none;
Kd = 3.2 uM
254.234 C9 H18 O8 C([C@...
SCN A:600;
Invalid;
none;
submit data
58.082 C N S C(#N)...
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: RGG; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 RGG 1 1
2 SER MAN 0.568627 0.769231
3 3YW 0.508772 0.72093
4 DEG 0.5 0.810811
5 EBQ 0.480769 0.833333
6 EBG 0.480769 0.833333
7 TRE 0.477273 0.882353
8 GLA GLC 0.471698 0.882353
9 MLB 0.471698 0.882353
10 BMA GLA 0.471698 0.882353
11 JZR 0.471698 0.75
12 HEX GLC 0.471698 0.75
13 MAN BMA 0.471698 0.882353
14 GLC HEX 0.471698 0.75
15 GAL GAL 0.471698 0.882353
16 GLA BMA 0.471698 0.882353
17 GLA BGC 0.471698 0.882353
18 LAK 0.471698 0.882353
19 BHG 0.471698 0.75
20 BGC GLA 0.471698 0.882353
21 AMG 0.466667 0.909091
22 MBG 0.466667 0.909091
23 GYP 0.466667 0.909091
24 MMA 0.466667 0.909091
25 B7G 0.462963 0.731707
26 KGM 0.462963 0.731707
27 MAN MMA 0.462963 0.833333
28 MAN MAN MAN 0.454545 0.882353
29 BNG 0.454545 0.731707
30 GLC GLC GLC GLC BGC 0.454545 0.882353
31 BOG 0.454545 0.731707
32 HSJ 0.454545 0.731707
33 GLC GLC GLC 0.454545 0.882353
34 GLC GLC GLC GLC GLC BGC 0.454545 0.882353
35 GLA EGA 0.438596 0.833333
36 2M8 0.433962 0.909091
37 IFM MAN 0.433333 0.738095
38 MAL EDO 0.431034 0.885714
39 G1P 0.428571 0.690476
40 GLC GLO 0.428571 1
41 M1P 0.428571 0.690476
42 XGP 0.428571 0.690476
43 GL1 0.428571 0.690476
44 FK9 0.423729 0.731707
45 NOJ BGC 0.416667 0.72093
46 DMJ MAN 0.416667 0.72093
47 LAT GLA 0.407407 0.882353
48 GLC GLC GLC GLC 0.40625 0.882353
49 MAN MMA MAN 0.40625 0.833333
50 AHR AHR 0.403846 0.8
51 FUB AHR 0.403846 0.8
52 GLA GAL BGC 5VQ 0.403226 0.789474
53 CEZ 0.403226 0.939394
54 MAN GLC 0.4 0.882353
55 M3M 0.4 0.882353
56 LB2 0.4 0.882353
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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