Receptor
PDB id Resolution Class Description Source Keywords
3GA5 1.87 Å NON-ENZYME: BINDING X-RAY STRUCTURE OF GLUCOSE/GALACTOSE RECEPTOR FROM SALMONELL TYPHIMURIUM IN COMPLEX WITH (2R)-GLYCERYL-BETA-D-GALACTOPYR SALMONELLA TYPHIMURIUM GLUCOSE/GALACTOSE BINDING PROTEIN GLYCERYL GALACTOSIDE SALENTERICA SEROVAR TYPHIMURIUM CALCIUM CHEMOTAXIS PERIPLASTRANSPORT TRANSPORT SUGAR BINDING PROTEIN
Ref.: X-RAY STRUCTURE OF GLUCOSE/GALACTOSE RECEPTOR FROM SALMONELLA TYPHIMURIUM IN COMPLEX WITH THE PHYSIOLO 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 552 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 426 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 322 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 (2D)
Ligand no: 1; Ligand: RGG; Similar ligands found: 41
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 J5B 0.54 0.885714
5 3YW 0.508772 0.72093
6 DEG 0.5 0.810811
7 BHG 0.471698 0.75
8 HEX GLC 0.471698 0.75
9 JZR 0.471698 0.75
10 AMG 0.466667 0.909091
11 GYP 0.466667 0.909091
12 MBG 0.466667 0.909091
13 MMA 0.466667 0.909091
14 B7G 0.462963 0.731707
15 KGM 0.462963 0.731707
16 MMA MAN 0.462963 0.833333
17 BGC GLC GLC GLC GLC 0.454545 0.882353
18 HSJ 0.454545 0.731707
19 BOG 0.454545 0.731707
20 BNG 0.454545 0.731707
21 BGC GLC GLC GLC GLC GLC 0.454545 0.882353
22 2M8 0.433962 0.909091
23 GLC EDO GLC 0.431034 0.885714
24 GL1 0.428571 0.690476
25 XGP 0.428571 0.690476
26 M1P 0.428571 0.690476
27 G1P 0.428571 0.690476
28 GLO GLC 0.428571 1
29 Z9N GLC 0.423729 0.837838
30 NOJ BGC 0.423729 0.688889
31 FK9 0.423729 0.731707
32 BQZ 0.42 0.90625
33 BMA MAN MAN 0.419355 0.882353
34 IFM MAN 0.416667 0.704545
35 BGC GLA GAL 0.407407 0.882353
36 MAN MAN BMA 0.40625 0.885714
37 MMA MAN MAN 0.40625 0.833333
38 AHR AHR 0.403846 0.8
39 BGC 5VQ GAL GLA 0.403226 0.789474
40 CEZ 0.403226 0.939394
41 GAL GLA 0.4 0.882353
Similar Ligands (3D)
Ligand no: 1; Ligand: RGG; Similar ligands found: 151
No: Ligand Similarity coefficient
1 G6P 0.9250
2 IPT 0.9238
3 56N 0.9165
4 7NU 0.9151
5 PMP 0.9139
6 NPL 0.9107
7 PLP 0.9106
8 GJK 0.9102
9 NTF 0.9095
10 CR1 0.9087
11 OX2 0.9086
12 6HP 0.9086
13 FER 0.9067
14 4R1 0.9062
15 6GP 0.9040
16 BG6 0.9023
17 HPT 0.9022
18 GI4 0.9020
19 MBP 0.9020
20 F6P 0.9016
21 1QV 0.9004
22 SXX 0.9002
23 QUB 0.8988
24 RUG 0.8987
25 M6D 0.8985
26 N7I 0.8983
27 9GP 0.8983
28 FNA 0.8970
29 M6P 0.8961
30 4GP 0.8957
31 GLP 0.8951
32 DXK 0.8950
33 V2Z 0.8941
34 L21 0.8940
35 CMU 0.8939
36 CG8 0.8931
37 NW1 0.8929
38 FF2 0.8926
39 AZC 0.8918
40 GT1 0.8916
41 AC2 0.8912
42 A4V 0.8905
43 OSB 0.8898
44 B4O 0.8896
45 3D8 0.8893
46 DL6 0.8878
47 MXD 0.8877
48 6Q3 0.8876
49 CMG 0.8876
50 3Y7 0.8866
51 CIY 0.8859
52 TA6 0.8859
53 NIY 0.8856
54 GA2 0.8850
55 B4L 0.8847
56 PXP 0.8838
57 UN4 0.8834
58 CPW 0.8829
59 1VQ 0.8828
60 5E4 0.8827
61 PE2 0.8823
62 QIF 0.8814
63 PVK 0.8812
64 9F8 0.8811
65 AKD 0.8810
66 M01 0.8810
67 3WJ 0.8809
68 LLG 0.8802
69 BDI 0.8800
70 C9M 0.8798
71 BGP 0.8797
72 FUZ 0.8794
73 XFE 0.8794
74 SNY 0.8793
75 25O 0.8790
76 3LJ 0.8789
77 NBV 0.8787
78 AYS 0.8786
79 CCV 0.8782
80 MPP 0.8779
81 CGW 0.8779
82 GNG 0.8779
83 7GP 0.8774
84 JAA 0.8766
85 PVQ 0.8766
86 OUB 0.8766
87 4XY 0.8757
88 GAL PHB 0.8754
89 ZEA 0.8754
90 ONZ 0.8749
91 4MX 0.8742
92 6NZ 0.8734
93 2KU 0.8731
94 TRP 0.8725
95 MUK 0.8725
96 7ZC 0.8722
97 KWB 0.8719
98 3B4 0.8718
99 5WM 0.8712
100 HA6 0.8709
101 X04 0.8705
102 78P 0.8705
103 2VQ 0.8704
104 Q5M 0.8694
105 3WO 0.8693
106 3WN 0.8693
107 X0T 0.8693
108 H35 0.8693
109 KG1 0.8693
110 ML1 0.8691
111 XQI 0.8689
112 AJD 0.8687
113 FYJ 0.8686
114 ZIP 0.8685
115 W8G 0.8674
116 2LX 0.8670
117 553 0.8667
118 ID8 0.8665
119 BBY 0.8661
120 NQH 0.8659
121 ZEZ 0.8658
122 TLF 0.8658
123 1U7 0.8652
124 P0P 0.8652
125 NFK 0.8651
126 CP6 0.8645
127 8MP 0.8644
128 KDM 0.8633
129 164 0.8631
130 DBQ 0.8630
131 1X8 0.8627
132 LJ4 0.8621
133 96Z 0.8616
134 ET0 0.8601
135 28S 0.8594
136 GZV 0.8590
137 HVE 0.8589
138 L3L 0.8587
139 AUY 0.8578
140 KFN 0.8576
141 9E3 0.8575
142 GO8 0.8574
143 7VY 0.8571
144 32V 0.8561
145 JO8 0.8559
146 SA0 0.8557
147 5JT 0.8553
148 2FD 0.8548
149 6J3 0.8541
150 PW1 0.8533
151 UQ1 0.8528
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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