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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 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: RGG; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 RGG 1 1
2 SER MAN 0.557692 0.756098
3 EBQ 0.54 0.885714
4 3YW 0.508772 0.72093
5 DEG 0.5 0.810811
6 EBG 0.480769 0.833333
7 TRE 0.477273 0.882353
8 BMA MAN 0.471698 0.882353
9 GLC BGC 0.471698 0.882353
10 BGC GLA 0.471698 0.882353
11 MAN MAN 0.471698 0.882353
12 GAL GAL 0.471698 0.882353
13 MLB 0.471698 0.882353
14 GLA GLC 0.471698 0.882353
15 BGC GLC 0.471698 0.882353
16 GLC HEX 0.471698 0.75
17 GLA BMA 0.471698 0.882353
18 BHG 0.471698 0.75
19 MAN BMA 0.471698 0.882353
20 GAL GLC 0.471698 0.882353
21 GLC GLC 0.471698 0.882353
22 JZR 0.471698 0.75
23 GLA BGC 0.471698 0.882353
24 LAK 0.471698 0.882353
25 BMA GLA 0.471698 0.882353
26 MMA 0.466667 0.909091
27 GYP 0.466667 0.909091
28 MBG 0.466667 0.909091
29 AMG 0.466667 0.909091
30 B7G 0.462963 0.731707
31 KGM 0.462963 0.731707
32 MAN MMA 0.462963 0.833333
33 HSJ 0.454545 0.731707
34 BMA MAN MAN 0.454545 0.882353
35 BOG 0.454545 0.731707
36 BNG 0.454545 0.731707
37 GLC GLC GLC GLC GLC BGC 0.454545 0.882353
38 MAN MAN MAN 0.454545 0.882353
39 GLC GLC GLC 0.454545 0.882353
40 GLC GLC GLC GLC BGC 0.454545 0.882353
41 GLA EGA 0.438596 0.833333
42 2M8 0.433962 0.909091
43 MAL EDO 0.431034 0.885714
44 GL1 0.428571 0.690476
45 GLC GLO 0.428571 1
46 M1P 0.428571 0.690476
47 G1P 0.428571 0.690476
48 XGP 0.428571 0.690476
49 DMJ MAN 0.423729 0.688889
50 NOJ BGC 0.423729 0.688889
51 FK9 0.423729 0.731707
52 BQZ 0.42 0.90625
53 MAN BMA MAN 0.419355 0.882353
54 IFM MAN 0.416667 0.704545
55 LAT GLA 0.407407 0.882353
56 MAN MMA MAN 0.40625 0.833333
57 FUB AHR 0.403846 0.8
58 AHR AHR 0.403846 0.8
59 CEZ 0.403226 0.939394
60 GLA GAL BGC 5VQ 0.403226 0.789474
61 NGR 0.4 0.882353
62 MAN GLC 0.4 0.882353
63 M3M 0.4 0.882353
64 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 with APoc: 26
This union binding pocket(no: 1) in the query (biounit: 2gbp.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 4ZWP M44 1.94175
3 5UZ8 GSH 3.8835
4 2P9H IPT 4.46097
5 5YSZ CBI 4.53074
6 5A5W GUO 4.74308
7 4OKD GLC GLC GLC 5.50162
8 1NC2 DOE 6.04651
9 1NC4 DOF 6.04651
10 5A7V MAN 6.4433
11 3O75 F1X 6.98529
12 2NZU BG6 7.14286
13 1PCA VAL 8.09062
14 3A23 GAL 8.41424
15 2WW2 SWA 8.73786
16 1RGE 2GP 10.4167
17 2H3H BGC 17.4757
18 4J6W C 18.2927
19 5XSS XYP 27.1845
20 5XSJ XYP 27.451
21 4Y9T PA1 30.0971
22 2VK2 GZL 30.3922
23 4IRX INS 34.7973
24 2FN8 RIP 34.9835
25 1DRJ RIP 37.2694
26 1RPJ ALL 38.1944
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