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(C1O...
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: 267
No: Ligand ECFP6 Tc MDL keys Tc
1 LAT GLA 1 1
2 DXI 0.765957 1
3 CTR 0.765957 1
4 BGC GLC GLC GLC GLC GLC GLC 0.765957 1
5 GLC BGC BGC BGC BGC 0.765957 1
6 BGC GLC GLC GLC 0.765957 1
7 BMA BMA BMA 0.765957 1
8 GLA GAL GLC 0.765957 1
9 MT7 0.765957 1
10 GLC BGC GLC 0.765957 1
11 MAN BMA BMA 0.765957 1
12 CEY 0.765957 1
13 GLC GLC GLC GLC GLC GLC GLC GLC 0.765957 1
14 BMA MAN BMA 0.765957 1
15 CT3 0.765957 1
16 CE8 0.765957 1
17 GLC BGC BGC BGC BGC BGC 0.765957 1
18 BMA BMA BMA BMA BMA BMA 0.765957 1
19 GLC GLC GLC GLC GLC 0.765957 1
20 MTT 0.765957 1
21 BGC BGC BGC GLC 0.765957 1
22 GLC GLC BGC GLC GLC GLC GLC 0.765957 1
23 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.765957 1
24 CEX 0.765957 1
25 GAL GAL GAL 0.765957 1
26 BMA BMA BMA BMA BMA 0.765957 1
27 BGC GLC GLC 0.765957 1
28 CE6 0.765957 1
29 GLC BGC BGC 0.765957 1
30 GLC GLC GLC GLC GLC GLC GLC 0.765957 1
31 CE5 0.765957 1
32 GLC GLC BGC 0.765957 1
33 MLR 0.765957 1
34 CTT 0.765957 1
35 BGC BGC BGC BGC BGC BGC 0.765957 1
36 B4G 0.765957 1
37 MAN BMA BMA BMA BMA 0.765957 1
38 GLC GAL GAL 0.765957 1
39 MAN MAN BMA BMA BMA BMA 0.765957 1
40 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.765957 1
41 BGC GLC GLC GLC GLC 0.765957 1
42 MMA MAN 0.723404 0.942857
43 DR5 0.723404 0.942857
44 TRE 0.717949 1
45 MAN BMA BMA BMA BMA BMA 0.705882 0.970588
46 BMA BMA BMA BMA BMA BMA MAN 0.705882 0.970588
47 BGC BGC GLC 0.705882 1
48 N9S 0.680851 1
49 LBT 0.680851 1
50 CBI 0.680851 1
51 BGC GAL 0.680851 1
52 GLC BGC 0.680851 1
53 MAB 0.680851 1
54 BGC GLC 0.680851 1
55 B2G 0.680851 1
56 LAT 0.680851 1
57 GLA GLA 0.680851 1
58 CBK 0.680851 1
59 BGC BMA 0.680851 1
60 BMA GAL 0.680851 1
61 GAL BGC 0.680851 1
62 GLC GAL 0.680851 1
63 BMA BMA 0.680851 1
64 GLA GAL 0.680851 1
65 MAL MAL 0.680851 0.970588
66 GAL GLC 0.680851 1
67 MAL 0.680851 1
68 GLA EGA 0.68 0.942857
69 GLA GAL BGC 5VQ 0.679245 0.891892
70 MAL EDO 0.666667 0.942857
71 BGC BGC BGC BGC BGC BGC BGC BGC 0.642857 1
72 BGC BGC BGC BGC 0.642857 1
73 G2F BGC BGC BGC BGC BGC 0.642857 0.868421
74 GLA GAL GLC NBU 0.642857 0.846154
75 GLC GLC XYP 0.62069 1
76 GLC GLC GLC GLC GLC GLC 0.62069 1
77 G2I 0.62069 0.767442
78 OXZ BGC BGC 0.62069 0.6875
79 G3I 0.62069 0.767442
80 GLC GLC XYS 0.6 0.970588
81 BMA BMA GLA BMA BMA 0.590164 1
82 SOR GLC GLC GLC 0.590164 0.970588
83 LAG 0.590164 0.6
84 MVP 0.581818 0.733333
85 GLC GLC GLC BGC 0.57377 1
86 GLA GAL GAL 0.571429 1
87 GLA GAL BGC 0.571429 1
88 LMT 0.566667 0.785714
89 UMQ 0.566667 0.785714
90 LMU 0.566667 0.785714
91 DMU 0.566667 0.785714
92 U63 0.566038 0.891892
93 GLA MBG 0.56 0.942857
94 BGC BGC 0.56 1
95 MAN MAN 0.56 1
96 2M4 0.56 1
97 SOR GLC GLC 0.557377 0.970588
98 RCB 0.553846 0.622642
99 LB2 0.54902 1
100 MAN GLC 0.54902 1
101 M3M 0.54902 1
102 BMA MAN 0.54717 0.914286
103 6UZ 0.539683 0.846154
104 BGC BGC G2F SHG 0.537313 0.846154
105 GLO GLC GLC GLC 0.537313 0.942857
106 MDM 0.528302 0.942857
107 GAL MBG 0.528302 0.942857
108 T6P 0.528302 0.767442
109 M13 0.528302 0.942857
110 NPJ 0.523077 0.622642
111 DOM 0.518519 0.942857
112 GAL FUC 0.509091 0.941176
113 BMA BMA MAN 0.509091 0.970588
114 NLC 0.508475 0.733333
115 GAL NDG 0.508475 0.733333
116 8VZ 0.508475 0.673469
117 NDG GAL 0.508475 0.733333
118 10M 0.507692 0.733333
119 GLO GLC GLC 0.507463 0.942857
120 GAL BGC NAG GAL 0.507246 0.733333
121 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.507042 0.942857
122 BGC BGC BGC XYS BGC BGC 0.507042 0.942857
123 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.507042 0.942857
124 NGA GAL BGC 0.5 0.733333
125 5QP 0.5 0.885714
126 BGC BGC BGC BGC BGC 0.5 1
127 ABD 0.5 0.75
128 BGC BGC SGC MGL 0.5 0.868421
129 BGC BGC BGC ASO BGC BGC ASO 0.5 1
130 RZM 0.5 0.688889
131 CM5 0.5 0.891892
132 GLC BGC BGC BGC BGC BGC BGC 0.5 1
133 BGC BGC BGC GLC BGC BGC 0.5 1
134 BGC BGC BGC 0.5 1
135 GLC BGC BGC BGC 0.5 1
136 MGL SGC GLC GLC 0.5 0.868421
137 GAL NGA GLA BGC GAL 0.493151 0.733333
138 4MU BGC BGC BGC BGC 0.493151 0.767442
139 MA4 0.492754 0.891892
140 BMA MAN MAN 0.491525 1
141 MAN MNM 0.491228 0.75
142 MAN MAN BMA 0.491228 1
143 GTM BGC BGC 0.484848 0.868421
144 FMO 0.482759 0.868421
145 NOJ GLC 0.482759 0.727273
146 4MU BGC BGC 0.479452 0.767442
147 GLC GLC BGC XYS BGC XYS 0.478873 0.942857
148 ABL 0.474576 0.702128
149 BMA FRU 0.473684 0.842105
150 NOY BGC 0.473684 0.75
151 FRU GAL 0.473684 0.842105
152 BGC BGC XYS BGC 0.471429 0.942857
153 MAN NAG GAL 0.470588 0.733333
154 GAL NAG MAN 0.470588 0.733333
155 LSE 0.469697 0.6875
156 GLC GLC G6D ACI GLC GLC GLC 0.468354 0.785714
157 BGC BGC BGC XYS GAL 0.465753 0.942857
158 VAM 0.465517 0.868421
159 9MR 0.465517 0.744186
160 ISX 0.465517 0.761905
161 IFM BMA 0.465517 0.744186
162 IFM BGC 0.465517 0.744186
163 BGC OXZ 0.465517 0.666667
164 GLF B8D 0.465517 0.775
165 BMA IFM 0.465517 0.744186
166 FUC BGC GAL 0.460317 0.970588
167 NAG BMA 0.460317 0.653061
168 NGA GLA GAL BGC 0.459459 0.733333
169 4RS 0.459016 0.825
170 GLC DMJ 0.457627 0.727273
171 QV4 0.45 0.733333
172 CGC 0.45 0.941176
173 MAN DGO 0.448276 0.914286
174 MMA 0.446809 0.857143
175 MBG 0.446809 0.857143
176 AMG 0.446809 0.857143
177 GYP 0.446809 0.857143
178 GLC GAL NAG GAL 0.445946 0.733333
179 ACR GLC GLC GLC 0.445783 0.733333
180 GLC GLC ACI G6D GLC GLC 0.445783 0.733333
181 GLC GLC AGL HMC GLC 0.445783 0.733333
182 GLC GLC DAF BGC 0.445783 0.733333
183 GAL GAL SO4 0.444444 0.702128
184 GAL BGC BGC XYS 0.442857 0.942857
185 GLA GAL NAG 0.441176 0.733333
186 NAG GAL GAL 0.441176 0.733333
187 MAN BMA NAG 0.441176 0.733333
188 MAN 7D1 0.438596 0.888889
189 LAT NAG GAL 0.438356 0.733333
190 BGC GAL NAG GAL 0.438356 0.733333
191 GAL NAG GAL BGC 0.438356 0.733333
192 MAN MMA MAN 0.4375 0.942857
193 BGC GLA GAL FUC 0.43662 0.970588
194 GAL A2G 0.435484 0.733333
195 A2G GAL 0.435484 0.733333
196 GAL NGA 0.435484 0.733333
197 GAL MGC 0.435484 0.702128
198 NAG GAL GAL NAG GAL 0.432432 0.6875
199 A2G MBG 0.430769 0.702128
200 MAN MAN MAN GLC 0.430769 1
201 MBG A2G 0.430769 0.702128
202 ARE 0.428571 0.733333
203 BMA BMA BMA BMA GLA BMA GLA 0.428571 0.846154
204 AAO 0.428571 0.733333
205 GLC 7LQ 0.42623 0.885714
206 BGC BGC BGC XYS BGC XYS GAL 0.425 0.942857
207 XZZ BGC BGC 0.425 0.702128
208 GAL BGC BGC BGC XYS BGC XYS 0.425 0.942857
209 GAL NAG GAL 0.424658 0.702128
210 GAL NGT 0.424242 0.66
211 BGC GAL FUC 0.424242 0.970588
212 FUC LAT 0.424242 0.970588
213 NGT GAL 0.424242 0.66
214 FUC GAL GLC 0.424242 0.970588
215 GLC GAL FUC 0.424242 0.970588
216 LAT FUC 0.424242 0.970588
217 TUR 0.423729 0.842105
218 BTU 0.423729 0.842105
219 GLC GLC GLC G6D ADH GLC 0.423529 0.6875
220 GLA GLA FUC 0.421875 0.970588
221 FUC GAL GLA 0.421875 0.970588
222 GLA GAL FUC 0.421875 0.970588
223 FUC GLA GLA 0.421875 0.970588
224 GAL GAL FUC 0.421875 0.970588
225 NAG NDG BMA 0.418919 0.634615
226 NAG NAG BMA 0.418919 0.634615
227 GLC ACI GLD GLC 0.417722 0.785714
228 GLC ACI G6D BGC 0.417722 0.785714
229 GLC G6D ADH GLC 0.417722 0.785714
230 GLC G6D ACI GLC 0.417722 0.785714
231 GAL GAL GLC EMB MEC 0.416667 0.622642
232 GLC SGC SGC MGL 0.416667 0.868421
233 GLC GLC GLC GLC 0.415385 1
234 GAL NAG GAL NAG GAL NAG 0.413333 0.673469
235 GLC BGC BGC XYS BGC XYS XYS 0.413333 0.942857
236 NAG GAL GAL NAG 0.413333 0.6875
237 BGC BGC XYS BGC XYS BGC XYS 0.413333 0.942857
238 BGC BGC BGC XYS BGC XYS XYS 0.413333 0.942857
239 GL1 0.411765 0.697674
240 XGP 0.411765 0.697674
241 G1P 0.411765 0.697674
242 MAN BMA MAN MAN MAN 0.411765 1
243 M1P 0.411765 0.697674
244 M5S 0.411765 1
245 BGC BGC SSG PIH 0.410256 0.767442
246 MAN IFM 0.409836 0.761905
247 GLC IFM 0.409836 0.761905
248 MGL SGC BGC BGC 0.409639 0.622642
249 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.407407 0.916667
250 BGC BGC XYS BGC XYS GAL 0.407407 0.916667
251 RGG 0.407407 0.882353
252 BGC BGC XYS BGC BGC XYS XYS GAL GAL 0.407407 0.916667
253 GLC BGC BGC BGC XYS BGC XYS XYS 0.405063 0.916667
254 GLC BGC BGC XYS BGC XYS XYS GAL 0.404762 0.942857
255 LAT SPH OLA 0.404762 0.611111
256 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.404762 0.942857
257 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.404762 0.942857
258 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.404762 0.942857
259 LAT SPH DAO 0.404762 0.611111
260 GAL BGC BGC BGC XYS XYS 0.404762 0.942857
261 KHO 0.403509 0.888889
262 SGA BGC 0.403226 0.702128
263 IDC 0.402985 0.6
264 BMA MVL 0.402985 0.6
265 MVL BMA 0.402985 0.6
266 GLC GLC FRU 0.402778 0.868421
267 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: 12
This union binding pocket(no: 1) in the query (biounit: 5e1q.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5I0F GLC GLC 0.01225 0.4164 1.52672
2 2F2H XTG 0.004718 0.443 1.98473
3 2QUN FUD 0.01994 0.40183 2.06897
4 5LXC 7AA 0.02018 0.40157 2.45098
5 3A23 GAL 0.0001564 0.49255 3.25733
6 4NZF ARB 0.0001874 0.48875 3.57143
7 5B3A 0JO 0.03123 0.40041 3.59897
8 3H55 GLA 0.0007585 0.46821 5.75
9 5H9O GLC 0.004365 0.42376 14.7727
10 5HJO XD3 0.009532 0.41127 15.6627
11 5HQA ACR 0.00007332 0.53405 46.5649
12 2ZQ0 ACR 0.0009557 0.47485 49.4656
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