Receptor
PDB id Resolution Class Description Source Keywords
5E1Q 1.94 Å EC: 3.2.1.22 MUTANT (D415G) GH97 ALPHA-GALACTOSIDASE IN COMPLEX WITH GAL- BACTEROIDES THETAIOTAOMICRON (STRAIN A/ DSM 2079 / NCTC 10582 / E50 / VPI-5482) ALPHA-GALACTOSIDASE HYDROLASE
Ref.: EFFICIENT SYNTHESIS OF ALPHA-GALACTOSYL OLIGOSACCHA USING A MUTANT BACTEROIDES THETAIOTAOMICRON RETAINI ALPHA-GALACTOSIDASE (BTGH97B). FEBS J. V. 284 766 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:704;
B:704;
B:705;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
CA A:701;
B:701;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
LAT GLA A:702;
B:702;
Valid;
Valid;
none;
none;
submit data
504.438 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5E1Q 1.94 Å EC: 3.2.1.22 MUTANT (D415G) GH97 ALPHA-GALACTOSIDASE IN COMPLEX WITH GAL- BACTEROIDES THETAIOTAOMICRON (STRAIN A/ DSM 2079 / NCTC 10582 / E50 / VPI-5482) ALPHA-GALACTOSIDASE HYDROLASE
Ref.: EFFICIENT SYNTHESIS OF ALPHA-GALACTOSYL OLIGOSACCHA USING A MUTANT BACTEROIDES THETAIOTAOMICRON RETAINI ALPHA-GALACTOSIDASE (BTGH97B). FEBS J. V. 284 766 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5E1Q - LAT GLA n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5E1Q - LAT GLA n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5E1Q - LAT GLA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LAT GLA; Similar ligands found: 252
No: Ligand ECFP6 Tc MDL keys Tc
1 LAT GLA 1 1
2 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.765957 1
3 CE8 0.765957 1
4 MAN BMA BMA 0.765957 1
5 GLC GAL GAL 0.765957 1
6 MAN BMA BMA BMA BMA BMA 0.765957 1
7 BGC BGC BGC BGC BGC BGC 0.765957 1
8 BGC GLC GLC GLC 0.765957 1
9 BGC BGC BGC GLC 0.765957 1
10 CEY 0.765957 1
11 B4G 0.765957 1
12 MAN MAN BMA BMA BMA BMA 0.765957 1
13 GLC GLC BGC 0.765957 1
14 BGC GLC GLC 0.765957 1
15 BGC BGC BGC 0.765957 1
16 MLR 0.765957 1
17 MAN BMA BMA BMA BMA 0.765957 1
18 BMA MAN BMA 0.765957 1
19 GLA GAL BGC 0.765957 1
20 BGC GLC GLC GLC GLC 0.765957 1
21 GAL GAL GAL 0.765957 1
22 CTR 0.765957 1
23 GLC BGC BGC BGC BGC 0.765957 1
24 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.765957 1
25 GLC BGC GLC 0.765957 1
26 CE5 0.765957 1
27 BMA BMA BMA BMA BMA 0.765957 1
28 DXI 0.765957 1
29 GLC GLC GLC GLC GLC 0.765957 1
30 BGC BGC BGC BGC 0.765957 1
31 CT3 0.765957 1
32 BGC BGC BGC BGC BGC 0.765957 1
33 MT7 0.765957 1
34 GLC BGC BGC BGC BGC BGC 0.765957 1
35 GLA GAL GLC 0.765957 1
36 BMA BMA BMA 0.765957 1
37 GLC BGC BGC 0.765957 1
38 CE6 0.765957 1
39 CEX 0.765957 1
40 BMA BMA BMA BMA BMA BMA 0.765957 1
41 CTT 0.765957 1
42 GLC BGC BGC BGC 0.765957 1
43 BGC BGC GLC 0.765957 1
44 BGC GLC GLC GLC GLC GLC GLC 0.765957 1
45 MTT 0.765957 1
46 MMA MAN 0.723404 0.942857
47 DR5 0.723404 0.942857
48 TRE 0.717949 1
49 BGC BMA 0.680851 1
50 GLA GLA 0.680851 1
51 CBK 0.680851 1
52 N9S 0.680851 1
53 B2G 0.680851 1
54 BGC GAL 0.680851 1
55 MAB 0.680851 1
56 GLA GAL 0.680851 1
57 MAL 0.680851 1
58 GLC GAL 0.680851 1
59 LAT 0.680851 1
60 GAL BGC 0.680851 1
61 CBI 0.680851 1
62 LBT 0.680851 1
63 BMA GAL 0.680851 1
64 GLA EGA 0.68 0.942857
65 GLA GAL BGC 5VQ 0.679245 0.891892
66 MAL EDO 0.666667 0.942857
67 G2F BGC BGC BGC BGC BGC 0.642857 0.868421
68 GLA GAL GLC NBU 0.642857 0.846154
69 BGC BGC BGC BGC BGC BGC BGC BGC 0.642857 1
70 BGC BGC BGC FRU 0.631579 0.868421
71 BQZ 0.622222 0.909091
72 GLC GLC XYP 0.62069 1
73 G2I 0.62069 0.767442
74 OXZ BGC BGC 0.62069 0.6875
75 G3I 0.62069 0.767442
76 GLC GLC XYS 0.6 0.970588
77 GLO GLC GLC GLC 0.590164 0.970588
78 SOR GLC GLC GLC 0.590164 0.970588
79 BMA BMA GLA BMA BMA 0.590164 1
80 LAG 0.590164 0.6
81 MVP 0.581818 0.733333
82 GLC GLC GLC BGC 0.57377 1
83 GLA GAL GAL 0.571429 1
84 LMT 0.566667 0.785714
85 UMQ 0.566667 0.785714
86 LMU 0.566667 0.785714
87 DMU 0.566667 0.785714
88 U63 0.566038 0.891892
89 GLA MBG 0.56 0.942857
90 2M4 0.56 1
91 SOR GLC GLC 0.557377 0.970588
92 RCB 0.553846 0.622642
93 MAN GLC 0.54902 1
94 LB2 0.54902 1
95 NGR 0.54902 1
96 M3M 0.54902 1
97 BMA BMA 0.54717 0.914286
98 BGC BGC 0.54717 0.914286
99 6UZ 0.539683 0.846154
100 T6P 0.528302 0.767442
101 GAL MBG 0.528302 0.942857
102 MDM 0.528302 0.942857
103 M13 0.528302 0.942857
104 NPJ 0.523077 0.622642
105 DOM 0.518519 0.942857
106 GAL FUC 0.509091 0.941176
107 8VZ 0.508475 0.673469
108 GAL NDG 0.508475 0.733333
109 NLC 0.508475 0.733333
110 NDG GAL 0.508475 0.733333
111 BMA BMA BMA BMA 0.508197 0.941176
112 10M 0.507692 0.733333
113 GLO GLC GLC 0.507463 0.942857
114 GAL BGC NAG GAL 0.507246 0.733333
115 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.507042 0.942857
116 BGC BGC BGC XYS BGC BGC 0.507042 0.942857
117 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.507042 0.942857
118 NGA GAL BGC 0.5 0.733333
119 BGC BGC SGC MGL 0.5 0.868421
120 5QP 0.5 0.885714
121 BGC BGC BGC GLC BGC BGC 0.5 1
122 CM5 0.5 0.891892
123 ABD 0.5 0.75
124 MGL SGC BGC BGC 0.5 0.868421
125 RZM 0.5 0.688889
126 GLC BGC BGC BGC BGC BGC BGC 0.5 1
127 MGL SGC GLC GLC 0.5 0.868421
128 GAL NGA GLA BGC GAL 0.493151 0.733333
129 4MU BGC BGC BGC BGC 0.493151 0.767442
130 MA4 0.492754 0.891892
131 MAN MAN BMA 0.491228 1
132 BMA BMA MAN 0.491228 1
133 GTM BGC BGC 0.484848 0.868421
134 BMA MAN MAN MAN 0.483333 1
135 FMO 0.482759 0.868421
136 4MU BGC BGC 0.479452 0.767442
137 XYT 0.47541 0.767442
138 ABL 0.474576 0.702128
139 BMA FRU 0.473684 0.842105
140 FRU GAL 0.473684 0.842105
141 BGC BGC XYS BGC 0.471429 0.942857
142 GAL NAG MAN 0.470588 0.733333
143 LSE 0.469697 0.6875
144 BGC BGC BGC XYS GAL 0.465753 0.942857
145 BGC OXZ 0.465517 0.666667
146 VAM 0.465517 0.868421
147 GLF B8D 0.465517 0.775
148 ISX 0.465517 0.761905
149 IFM BGC 0.465517 0.711111
150 9MR 0.465517 0.744186
151 BMA IFM 0.465517 0.711111
152 IFM BMA 0.465517 0.711111
153 FUC BGC GAL 0.460317 0.970588
154 NAG BMA 0.460317 0.653061
155 NGA GLA GAL BGC 0.459459 0.733333
156 4RS 0.459016 0.825
157 NOY BGC 0.457627 0.702128
158 NOJ GLC 0.457627 0.695652
159 GLC DMJ 0.457627 0.695652
160 MAN MNM 0.457627 0.702128
161 MAN BMA MAN 0.451613 1
162 GLC GLC G6D ACI GLC GLC GLC 0.45 0.733333
163 CGC 0.45 0.941176
164 QV4 0.45 0.733333
165 MAN DGO 0.448276 0.914286
166 MMA 0.446809 0.857143
167 AMG 0.446809 0.857143
168 MBG 0.446809 0.857143
169 GYP 0.446809 0.857143
170 GLC GAL NAG GAL 0.445946 0.733333
171 LAT NAG GAL 0.445946 0.733333
172 GAL BGC BGC XYS 0.442857 0.942857
173 GDQ GLC 0.442623 0.666667
174 MAN G63 0.442623 0.653061
175 MAN BMA NAG 0.441176 0.733333
176 GLA GAL NAG 0.441176 0.733333
177 MAN 7D1 0.438596 0.888889
178 GAL NAG GAL GLC 0.438356 0.733333
179 BGC GAL NAG GAL 0.438356 0.733333
180 GAL GAL SO4 0.4375 0.66
181 MAN MMA MAN 0.4375 0.942857
182 BGC GLA GAL FUC 0.43662 0.970588
183 GAL MGC 0.435484 0.702128
184 GAL NGA 0.435484 0.733333
185 A2G GAL 0.435484 0.733333
186 GAL A2G 0.435484 0.733333
187 NAG GAL GAL NAG GAL 0.432432 0.6875
188 MAN MAN MAN GLC 0.430769 1
189 MBG A2G 0.430769 0.702128
190 A2G MBG 0.430769 0.702128
191 GLC GLC ACI G6D GLC GLC 0.428571 0.702128
192 ACR GLC GLC GLC 0.428571 0.702128
193 ARE 0.428571 0.733333
194 GLC GLC DAF BGC 0.428571 0.702128
195 AAO 0.428571 0.733333
196 GLC GLC AGL HMC GLC 0.428571 0.702128
197 GLC 7LQ 0.42623 0.885714
198 BGC BGC BGC XYS BGC XYS GAL 0.425 0.942857
199 GAL BGC BGC BGC XYS BGC XYS 0.425 0.942857
200 XZZ BGC BGC 0.425 0.702128
201 GAL NAG GAL 0.424658 0.702128
202 8B7 0.424242 0.970588
203 GLC GAL FUC 0.424242 0.970588
204 FUC GAL GLC 0.424242 0.970588
205 GAL NGT 0.424242 0.66
206 NGT GAL 0.424242 0.66
207 BGC GAL FUC 0.424242 0.970588
208 LAT FUC 0.424242 0.970588
209 TUR 0.423729 0.842105
210 BTU 0.423729 0.842105
211 GLC FRU 0.423729 0.842105
212 FUC GLA GLA 0.421875 0.970588
213 GAL GAL FUC 0.421875 0.970588
214 GLA GLA FUC 0.421875 0.970588
215 FUC GAL GLA 0.421875 0.970588
216 GLA GAL FUC 0.421875 0.970588
217 NAG NDG BMA 0.418919 0.634615
218 NAG NAG BMA 0.418919 0.634615
219 GLC SGC SGC MGL 0.416667 0.868421
220 BMA MAN MAN MAN MAN 0.414286 1
221 GLC BGC BGC XYS BGC XYS XYS 0.413333 0.942857
222 BGC BGC BGC XYS BGC XYS XYS 0.413333 0.942857
223 GAL NAG GAL NAG GAL NAG 0.413333 0.673469
224 BGC BGC XYS BGC XYS BGC XYS 0.413333 0.942857
225 NAG GAL GAL NAG 0.413333 0.6875
226 GL1 0.411765 0.697674
227 M1P 0.411765 0.697674
228 MAN BMA MAN MAN MAN 0.411765 1
229 XGP 0.411765 0.697674
230 M5S 0.411765 1
231 G1P 0.411765 0.697674
232 BGC BGC SSG PIH 0.410256 0.767442
233 MAN IFM 0.409836 0.727273
234 GLC IFM 0.409836 0.727273
235 BGC BGC XYS BGC XYS GAL 0.407407 0.916667
236 RGG 0.407407 0.882353
237 GAL BGC BGC BGC XYS XYS 0.404762 0.942857
238 LAT SPH DAO 0.404762 0.611111
239 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.404762 0.942857
240 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.404762 0.942857
241 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.404762 0.942857
242 GLC BGC BGC XYS BGC XYS XYS GAL 0.404762 0.942857
243 LAT SPH OLA 0.404762 0.611111
244 KHO 0.403509 0.888889
245 BMA MVL 0.402985 0.6
246 IDC 0.402985 0.6
247 MVL BMA 0.402985 0.6
248 GLC G6D ACI GLC 0.4 0.733333
249 GLC ACI G6D BGC 0.4 0.733333
250 GLC G6D ADH GLC 0.4 0.733333
251 GLC ACI GLD GLC 0.4 0.733333
252 MYG 0.4 0.731707
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5E1Q; Ligand: LAT GLA; 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: 5e1q.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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