Receptor
PDB id Resolution Class Description Source Keywords
3W7W 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF E. COLI YGJK E727A COMPLEXED WITH 2-O-A GLUCOPYRANOSYL-ALPHA-D-GALACTOPYRANOSE ESCHERICHIA COLI GH63 PROCESSING ALPHA-GLUCOSIDASE I ALPHA/ALPHA BARREL HY
Ref.: STRUCTURE OF A BACTERIAL GLYCOSIDE HYDROLASE FAMILY ENZYME IN COMPLEX WITH ITS GLYCOSYNTHASE PRODUCT, A INSIGHTS INTO THE SUBSTRATE SPECIFICITY. FEBS J. V. 280 4560 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG B:804;
B:801;
A:1003;
A:1002;
A:1004;
A:1005;
B:803;
 Part of Protein;
Invalid;
Part of Protein;
Invalid;
Invalid;
Part of Protein;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
CA A:1001;
B:802;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
GLA GLC D:1;
C:1;
 Valid;
Valid;
 none;
none;
 submit data
342.297 n/a O1C(O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3W7T 1.5 Å NON-ENZYME: OTHER ESCHERICHIA COLI K12 YGJK COMPLEXED WITH MANNOSE ESCHERICHIA COLI GH63 PROCESSING ALPHA-GLUCOSIDASE I ALPHA/ALPHA BARREL HY
Ref.: STRUCTURAL INSIGHTS INTO THE SUBSTRATE SPECIFICITY FUNCTION OF ESCHERICHIA COLI K12 YGJK, A GLUCOSIDAS BELONGING TO THE GLYCOSIDE HYDROLASE FAMILY 63. J.MOL.BIOL. V. 381 116 2008
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 3W7S - GLC C6 H12 O6 C([C@@H]1[....
2 3W7U - GLA C6 H12 O6 C([C@@H]1[....
3 3W7T - BMA C6 H12 O6 C([C@@H]1[....
4 3W7W - GLA GLC n/a n/a
5 5CA3 - BGC C6 H12 O6 C([C@@H]1[....
6 5GW7 - BGC C6 H12 O6 C([C@@H]1[....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 families.
1 3W7S - GLC C6 H12 O6 C([C@@H]1[....
2 3W7U - GLA C6 H12 O6 C([C@@H]1[....
3 3W7T - BMA C6 H12 O6 C([C@@H]1[....
4 3W7W - GLA GLC n/a n/a
5 5CA3 - BGC C6 H12 O6 C([C@@H]1[....
6 5GW7 - BGC C6 H12 O6 C([C@@H]1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 3W7S - GLC C6 H12 O6 C([C@@H]1[....
2 3W7U - GLA C6 H12 O6 C([C@@H]1[....
3 3W7T - BMA C6 H12 O6 C([C@@H]1[....
4 3W7W - GLA GLC n/a n/a
5 5CA3 - BGC C6 H12 O6 C([C@@H]1[....
6 5GW7 - BGC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLA GLC; Similar ligands found: 189
No: Ligand ECFP6 Tc MDL keys Tc
1 MLB 1 1
2 MAN MAN 1 1
3 GAL GLC 1 1
4 MAN BMA 1 1
5 GAL GAL 1 1
6 GLA BMA 1 1
7 BMA GLA 1 1
8 GLA BGC 1 1
9 GLA GLC 1 1
10 BGC GLA 1 1
11 LAK 1 1
12 GLC GLC GLC GLC BGC 0.953488 1
13 GLC GLC GLC GLC GLC BGC 0.953488 1
14 BMA MAN MAN 0.953488 1
15 AHR AHR 0.75 0.857143
16 FUB AHR 0.75 0.857143
17 MAN MAN BMA MAN 0.732143 1
18 MAN MAN MAN MAN 0.732143 1
19 AHR AHR AHR AHR AHR AHR 0.702128 0.857143
20 FUB AHR AHR 0.702128 0.857143
21 MAN MAN MAN 0.672727 1
22 MAN BMA MAN 0.672727 1
23 GLC GLC GLC BGC 0.633333 1
24 M5S 0.606557 1
25 MAN BMA MAN MAN MAN 0.606557 1
26 BMA BMA MAN GLA GLA 0.583333 1
27 MAN MAN MAN BMA MAN 0.575758 1
28 BMA BMA GLA BMA BMA 0.546875 1
29 BMA BMA BMA GLA BMA 0.546875 1
30 GLC Z9N 0.54386 0.842105
31 MAN MMA MAN 0.540984 0.942857
32 MAN MAN MAN MAN MAN MAN MAN 0.535211 1
33 GLA GLC FRU 0.515625 0.891892
34 RAF 0.515625 0.891892
35 GIV 0.511628 0.848485
36 ALL 0.511628 0.848485
37 WOO 0.511628 0.848485
38 GLC 0.511628 0.848485
39 GXL 0.511628 0.848485
40 BMA 0.511628 0.848485
41 GLA 0.511628 0.848485
42 GAL 0.511628 0.848485
43 MAN 0.511628 0.848485
44 BGC 0.511628 0.848485
45 SUC GLA GLA 0.507692 0.891892
46 SUC GLA GLA GLA 0.507692 0.891892
47 STW 0.507692 0.891892
48 MAN MAN MAN BMA MAN MAN MAN 0.5 0.942857
49 NGB 0.485294 0.622642
50 BMA MAN MAN MAN MAN 0.485294 1
51 4CQ 0.483871 0.970588
52 WZ2 0.477612 0.868421
53 BGC GAL 0.472727 1
54 GAL BGC 0.472727 1
55 MAL 0.472727 1
56 CBI 0.472727 1
57 B2G 0.472727 1
58 MAB 0.472727 1
59 BGC BMA 0.472727 1
60 LBT 0.472727 1
61 CBK 0.472727 1
62 N9S 0.472727 1
63 GLC GAL 0.472727 1
64 LAT 0.472727 1
65 BMA BMA 0.472727 1
66 BMA GAL 0.472727 1
67 NAG MAN MAN 0.472222 0.733333
68 RGG 0.471698 0.882353
69 SUC GLA 0.471429 0.891892
70 DMJ MAN 0.466667 0.695652
71 NOJ BGC 0.466667 0.695652
72 WZ3 0.463768 0.916667
73 DEG 0.462963 0.769231
74 IFM MAN 0.459016 0.711111
75 EMZ 0.458333 0.783784
76 G6P 0.45098 0.674419
77 BGP 0.45098 0.674419
78 M6P 0.45098 0.674419
79 BG6 0.45098 0.674419
80 A6P 0.45098 0.674419
81 M6D 0.45098 0.674419
82 AHR AHR AHR 0.45 0.805556
83 GLC BGC 0.446429 1
84 M3M 0.446429 1
85 MAN GLC 0.446429 1
86 GLA GAL 0.446429 1
87 LB2 0.446429 1
88 EBQ 0.446429 0.789474
89 GLA GLA 0.446429 1
90 EBG 0.446429 0.837838
91 GLC GLC 0.446429 1
92 NGR 0.446429 1
93 GAL GAL GAL 0.440678 1
94 CTT 0.440678 1
95 MAN BMA BMA BMA BMA 0.440678 1
96 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.440678 1
97 CTR 0.440678 1
98 GLC BGC BGC BGC BGC BGC 0.440678 1
99 MAN BMA BMA 0.440678 1
100 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.440678 1
101 CE6 0.440678 1
102 BGC BGC BGC GLC 0.440678 1
103 GLA GAL BGC 0.440678 1
104 BGC GLC GLC 0.440678 1
105 GLC BGC BGC BGC 0.440678 1
106 MT7 0.440678 1
107 BGC GLC GLC GLC GLC 0.440678 1
108 GLC GAL GAL 0.440678 1
109 DXI 0.440678 1
110 CEX 0.440678 1
111 B4G 0.440678 1
112 GLC BGC BGC BGC BGC 0.440678 1
113 CEY 0.440678 1
114 GLC BGC BGC 0.440678 1
115 MAN BMA BMA BMA BMA BMA 0.440678 1
116 GLC GLC GLC GLC GLC 0.440678 1
117 CT3 0.440678 1
118 BGC BGC GLC 0.440678 1
119 BGC GLC GLC GLC GLC GLC GLC 0.440678 1
120 MTT 0.440678 1
121 GLC BGC GLC 0.440678 1
122 MAN MAN BMA BMA BMA BMA 0.440678 1
123 BGC BGC BGC 0.440678 1
124 CE8 0.440678 1
125 GLA GAL GLC 0.440678 1
126 BMA BMA BMA BMA BMA BMA 0.440678 1
127 MLR 0.440678 1
128 BMA MAN BMA 0.440678 1
129 BGC GLC GLC GLC 0.440678 1
130 CE5 0.440678 1
131 BGC BGC BGC BGC 0.440678 1
132 BMA BMA BMA 0.440678 1
133 BMA BMA BMA BMA BMA 0.440678 1
134 1GN ACY GAL ACY 1GN BGC GAL BGC 0.439024 0.6875
135 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.439024 0.6875
136 GLC HEX 0.438596 0.714286
137 JZR 0.438596 0.714286
138 BHG 0.438596 0.714286
139 TRE 0.4375 1
140 BMA Z4Y NAG 0.435897 0.717391
141 B7G 0.431034 0.738095
142 KGM 0.431034 0.738095
143 BGC GLC 0.428571 1
144 BMA MAN 0.428571 1
145 MBG 0.428571 0.857143
146 MMA 0.428571 0.857143
147 GYP 0.428571 0.857143
148 2M4 0.428571 1
149 AMG 0.428571 0.857143
150 NAG BMA MAN MAN MAN MAN MAN 0.425287 0.733333
151 GAL GAL SO4 0.424242 0.66
152 HSJ 0.423729 0.738095
153 BOG 0.423729 0.738095
154 BNG 0.423729 0.738095
155 GL1 0.423077 0.697674
156 G1P 0.423077 0.697674
157 XGP 0.423077 0.697674
158 M1P 0.423077 0.697674
159 BGC BGC XYS BGC 0.418919 0.942857
160 GAL FUC 0.416667 0.941176
161 SER MAN 0.416667 0.72093
162 XYT 0.415385 0.767442
163 BQZ 0.415094 0.909091
164 6SA 0.414894 0.733333
165 GAL BGC NAG GAL 0.413333 0.733333
166 GAL BGC BGC XYS 0.410959 0.942857
167 BGC BGC BGC GLC BGC BGC 0.409836 1
168 BGC BGC BGC BGC BGC BGC 0.409836 1
169 GLC GLC GLC GLC 0.409836 1
170 GLC BGC BGC BGC BGC BGC BGC 0.409836 1
171 GLA EGA 0.409836 0.942857
172 GLC GLC GLC 0.409836 1
173 GLC GLC BGC 0.409836 1
174 DGD 0.409639 0.733333
175 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.409091 0.733333
176 BGC BGC XYS XYS GAL 0.407407 0.942857
177 NAG NAG BMA MAN MAN 0.406977 0.6875
178 T6P 0.40678 0.767442
179 GLA GAL GAL 0.40625 1
180 NAG BMA MAN MAN MAN MAN MAN MAN 0.404494 0.733333
181 IAB 0.404494 0.733333
182 MAN MAN BMA 0.403226 1
183 BMA BMA MAN 0.403226 1
184 BGC BGC XYS BGC XYS BGC XYS 0.402597 0.942857
185 BGC BGC BGC XYS BGC XYS XYS 0.402597 0.942857
186 XYS BGC BGC XYS BGC XYS BGC 0.402597 0.942857
187 XYS BGC BGC XYS BGC BGC XYS 0.402597 0.942857
188 GLC BGC BGC XYS BGC XYS XYS 0.402597 0.942857
189 BMA MAN MAN MAN 0.4 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3W7T; Ligand: BMA; 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: 3w7t.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3W7T; Ligand: BMA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3w7t.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3W7T; Ligand: BMA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3w7t.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3W7T; Ligand: BMA; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 3w7t.bio2) has 5 residues
No: Leader PDB Ligand Sequence Similarity
1 5V7P SAH 33.6842
Pocket No.: 5; Query (leader) PDB : 3W7T; Ligand: BMA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3w7t.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3W7T; Ligand: BMA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3w7t.bio2) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3W7T; Ligand: BMA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3w7t.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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