Receptor
PDB id Resolution Class Description Source Keywords
5JBE 2.1 Å EC: 2.4.1.5 4,6-ALPHA-GLUCANOTRANSFERASE GTFB FROM LACTOBACILLUS REUTERI COMPLEXED WITH AN ISOMALTO-MALTOPENTASACCHARIDE LACTOBACILLUS REUTERI 4 6-ALPHA-GLUCANOTRANSFERASE STARCH CONVERSION GH70 TRAN
Ref.: CRYSTAL STRUCTURE OF 4,6-ALPHA-GLUCANOTRANSFERASE S DIET-DRIVEN EVOLUTION OF GH70 ENZYMES FROM ALPHA-AM ORAL BACTERIA. STRUCTURE V. 25 231 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT B:1704;
B:1703;
B:1705;
A:1705;
B:1706;
A:1706;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
SO4 B:1702;
A:1704;
A:1702;
A:1703;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
CA A:1701;
B:1701;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
MAL B:1707;
Valid;
none;
submit data
342.296 C12 H22 O11 C([C@...
BGC A:1707;
Valid;
none;
submit data
180.156 C6 H12 O6 C([C@...
GLC GLC GLC GLC GLC B:1708;
A:1708;
Valid;
Valid;
none;
none;
submit data
828.72 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JBE 2.1 Å EC: 2.4.1.5 4,6-ALPHA-GLUCANOTRANSFERASE GTFB FROM LACTOBACILLUS REUTERI COMPLEXED WITH AN ISOMALTO-MALTOPENTASACCHARIDE LACTOBACILLUS REUTERI 4 6-ALPHA-GLUCANOTRANSFERASE STARCH CONVERSION GH70 TRAN
Ref.: CRYSTAL STRUCTURE OF 4,6-ALPHA-GLUCANOTRANSFERASE S DIET-DRIVEN EVOLUTION OF GH70 ENZYMES FROM ALPHA-AM ORAL BACTERIA. STRUCTURE V. 25 231 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5JBE - MAL C12 H22 O11 C([C@@H]1[....
2 5JBF - MLR C18 H32 O16 C([C@@H]1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5JBE - MAL C12 H22 O11 C([C@@H]1[....
2 5JBF - MLR C18 H32 O16 C([C@@H]1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5JBE - MAL C12 H22 O11 C([C@@H]1[....
2 5JBF - MLR C18 H32 O16 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MAL; Similar ligands found: 356
No: Ligand ECFP6 Tc MDL keys Tc
1 LAT 1 1
2 N9S 1 1
3 GAL BGC 1 1
4 GLC GAL 1 1
5 CBI 1 1
6 MAL 1 1
7 B2G 1 1
8 BGC GAL 1 1
9 BGC BMA 1 1
10 CBK 1 1
11 BMA BMA 1 1
12 BMA GAL 1 1
13 MAB 1 1
14 LBT 1 1
15 MT7 0.909091 1
16 GLC BGC BGC BGC BGC 0.909091 1
17 MAN MAN BMA BMA BMA BMA 0.909091 1
18 BGC BGC BGC BGC 0.909091 1
19 B4G 0.909091 1
20 GLC BGC BGC BGC BGC BGC 0.909091 1
21 CE6 0.909091 1
22 BMA MAN BMA 0.909091 1
23 BGC GLC GLC GLC GLC GLC GLC 0.909091 1
24 MLR 0.909091 1
25 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.909091 1
26 GLC BGC BGC BGC 0.909091 1
27 MAN BMA BMA BMA BMA 0.909091 1
28 BGC GLC GLC 0.909091 1
29 CTT 0.909091 1
30 DXI 0.909091 1
31 MAN BMA BMA 0.909091 1
32 BMA BMA BMA BMA BMA 0.909091 1
33 GLC GAL GAL 0.909091 1
34 BGC BGC BGC GLC 0.909091 1
35 GLA GAL BGC 0.909091 1
36 BMA BMA BMA BMA BMA BMA 0.909091 1
37 BGC GLC GLC GLC GLC 0.909091 1
38 BGC BGC BGC 0.909091 1
39 CE8 0.909091 1
40 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.909091 1
41 CT3 0.909091 1
42 BMA BMA BMA 0.909091 1
43 CTR 0.909091 1
44 GAL GAL GAL 0.909091 1
45 GLC BGC GLC 0.909091 1
46 CEX 0.909091 1
47 BGC BGC GLC 0.909091 1
48 GLC GLC GLC GLC GLC 0.909091 1
49 BGC GLC GLC GLC 0.909091 1
50 GLA GAL GLC 0.909091 1
51 MAN BMA BMA BMA BMA BMA 0.909091 1
52 GLC BGC BGC 0.909091 1
53 CEY 0.909091 1
54 MTT 0.909091 1
55 CE5 0.909091 1
56 GLA GAL GAL 0.816327 1
57 BGC BGC BGC BGC BGC BGC BGC BGC 0.754717 1
58 BMA BMA GLA BMA BMA 0.689655 1
59 BMA BMA BMA GLA BMA 0.689655 1
60 XYT 0.685185 0.767442
61 LAT GLA 0.680851 1
62 GLC GLC GLC BGC 0.672414 1
63 U63 0.647059 0.891892
64 MMA MAN 0.64 0.942857
65 DR5 0.64 0.942857
66 GLA EGA 0.634615 0.942857
67 BMA BMA MAN GLA GLA 0.62069 1
68 GAL FUC 0.615385 0.941176
69 BMA MAN 0.612245 1
70 BGC GLC 0.612245 1
71 2M4 0.612245 1
72 LAT FUC 0.610169 0.970588
73 FUC GAL GLC 0.610169 0.970588
74 8B7 0.610169 0.970588
75 BGC GAL FUC 0.610169 0.970588
76 GLC GAL FUC 0.610169 0.970588
77 FUC GAL GLC BGC 0.610169 0.970588
78 BGC GLA GAL FUC 0.609375 0.970588
79 BQZ 0.608696 0.909091
80 GAL NAG GAL GLC 0.606061 0.733333
81 BGC GAL NAG GAL 0.606061 0.733333
82 BMA BMA BMA BMA 0.603448 0.941176
83 GLC BGC 0.6 1
84 LB2 0.6 1
85 GLA GLA 0.6 1
86 GLC GLC 0.6 1
87 M3M 0.6 1
88 NGR 0.6 1
89 GLA GAL 0.6 1
90 MAN GLC 0.6 1
91 MAL EDO 0.592593 0.942857
92 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.588235 0.942857
93 GLC GAL NAG GAL 0.588235 0.733333
94 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.588235 0.942857
95 BGC BGC BGC XYS GAL 0.588235 0.942857
96 BGC BGC BGC XYS BGC BGC 0.588235 0.942857
97 LAT NAG GAL 0.588235 0.733333
98 NGA GAL BGC 0.587302 0.733333
99 TRE 0.581395 1
100 ABD 0.57971 0.75
101 NLC 0.578947 0.733333
102 GAL NDG 0.578947 0.733333
103 5GO 0.578947 0.66
104 DEL 0.574074 0.970588
105 MVP 0.571429 0.733333
106 GAL NGA GLA BGC GAL 0.571429 0.733333
107 GAL BGC BGC XYS 0.569231 0.942857
108 SGA BGC 0.568965 0.66
109 BGC BGC 0.566038 0.914286
110 GLC GLC XYP 0.557377 1
111 NAG GAL BGC 0.552239 0.733333
112 BGC BGC XYS BGC 0.552239 0.942857
113 GLA GAL BGC 5VQ 0.551724 0.891892
114 G2F BGC BGC BGC BGC BGC 0.55 0.868421
115 GLA MBG 0.54902 0.942857
116 GLC G6D ACI GLC 0.547945 0.733333
117 GLC G6D ADH GLC 0.547945 0.733333
118 GLC ACI G6D BGC 0.547945 0.733333
119 GLC ACI GLD GLC 0.547945 0.733333
120 GLC BGC BGC BGC BGC BGC BGC 0.545455 1
121 BGC BGC BGC GLC BGC BGC 0.545455 1
122 GLC GLC GLC 0.545455 1
123 GLC GLC GLC GLC 0.545455 1
124 BGC BGC BGC BGC BGC BGC 0.545455 1
125 GLC GLC BGC 0.545455 1
126 BMA BMA MAN 0.535714 1
127 MAN MAN BMA 0.535714 1
128 NGA GLA GAL BGC 0.535211 0.733333
129 GAL BGC BGC BGC XYS BGC XYS 0.533333 0.942857
130 BGC BGC BGC XYS BGC XYS GAL 0.533333 0.942857
131 GLC BGC BGC XYS BGC XYS XYS 0.528571 0.942857
132 BGC BGC XYS BGC XYS BGC XYS 0.528571 0.942857
133 BGC BGC BGC XYS BGC XYS XYS 0.528571 0.942857
134 XYS BGC BGC XYS BGC XYS BGC 0.528571 0.942857
135 XYS BGC BGC XYS BGC BGC XYS 0.528571 0.942857
136 BGC BGC BGC BGC BGC BGC BGC 0.526316 1
137 BGC BGC BGC BGC BGC 0.526316 1
138 BMA MAN MAN MAN 0.525424 1
139 FUC GLC BGC GAL 0.52459 0.970588
140 GLA GAL GLC NBU 0.52459 0.846154
141 FUC BGC GAL 0.52459 0.970588
142 GLC ACI GLD GAL 0.519481 0.702128
143 GLC GLC G6D ACI GLC GLC GLC 0.519481 0.733333
144 GLC ACI G6D GLC 0.519481 0.702128
145 BGC BGC BGC FRU 0.516129 0.868421
146 DOM 0.509091 0.942857
147 G3I 0.507937 0.767442
148 G2I 0.507937 0.767442
149 LMT 0.507937 0.785714
150 OXZ BGC BGC 0.507937 0.6875
151 DMU 0.507937 0.785714
152 UMQ 0.507937 0.785714
153 LMU 0.507937 0.785714
154 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.506329 0.942857
155 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.506329 0.942857
156 XYS GAL GLC BGC BGC XYS BGC XYS 0.506329 0.942857
157 GAL BGC BGC BGC XYS XYS 0.506329 0.942857
158 GAL XYS BGC BGC XYS XYS BGC GAL BGC 0.506329 0.942857
159 GAL XYS XYS BGC BGC XYS BGC BGC 0.506329 0.942857
160 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.506329 0.942857
161 XYS BGC GAL BGC BGC BGC XYS GAL XYS 0.506329 0.942857
162 GLC BGC BGC XYS BGC XYS XYS GAL 0.506329 0.942857
163 SOR GLC GLC 0.5 0.970588
164 GAL BGC NAG NAG GAL GAL 0.5 0.6875
165 MAN BMA NAG 0.5 0.733333
166 GLA GAL NAG 0.5 0.733333
167 8VZ 0.5 0.673469
168 FMO 0.5 0.868421
169 GLC GLC DAF BGC 0.493827 0.702128
170 XYS BGC BGC XYS BGC XYS BGC GAL XYS BGC BGC 0.493827 0.942857
171 GLC GLC ACI G6D GLC GLC 0.493827 0.702128
172 GLC GLC AGL HMC GLC 0.493827 0.702128
173 ACR GLC GLC GLC 0.493827 0.702128
174 AAO 0.493827 0.733333
175 ARE 0.493827 0.733333
176 GLC GLC XYS 0.492308 0.970588
177 MAN MAN MAN 0.491803 1
178 MAN BMA MAN 0.491803 1
179 CGC 0.491525 0.941176
180 5QP 0.491228 0.885714
181 GAL MBG 0.490909 0.942857
182 RZM 0.490909 0.688889
183 M13 0.490909 0.942857
184 MDM 0.490909 0.942857
185 MAN MMA 0.490909 0.942857
186 BGC BGC XYS XYS GAL 0.486842 0.942857
187 GAL NAG MAN 0.485294 0.733333
188 GLO GLC GLC GLC 0.484848 0.970588
189 SOR GLC GLC GLC 0.484848 0.970588
190 6UZ 0.484848 0.846154
191 LAG 0.484848 0.6
192 GAL BGC NAG GAL 0.478873 0.733333
193 GTM BGC BGC 0.477612 0.868421
194 10M 0.477612 0.733333
195 MAN MAN BMA MAN 0.476923 1
196 MAN MAN MAN MAN 0.476923 1
197 GLA GAL NAG FUC GAL GLC 0.47619 0.717391
198 NAG BMA 0.47619 0.653061
199 GAL GAL SO4 0.47619 0.66
200 GAL NAG 0.47541 0.733333
201 NAG GAL 0.47541 0.733333
202 GAL NGA 0.47541 0.733333
203 GAL A2G 0.47541 0.733333
204 MAN MAN 0.472727 1
205 GAL GAL 0.472727 1
206 GLA GLC 0.472727 1
207 GLA BGC 0.472727 1
208 GAL GLC 0.472727 1
209 MAN BMA 0.472727 1
210 GLA BMA 0.472727 1
211 LAK 0.472727 1
212 BGC GLA 0.472727 1
213 MLB 0.472727 1
214 BMA GLA 0.472727 1
215 NPJ 0.470588 0.622642
216 GLC NAG GAL GAL FUC 0.469136 0.717391
217 FUC GAL NAG GAL BGC 0.469136 0.717391
218 GAL GLC NAG GAL FUC 0.469136 0.717391
219 MAN MAN MAN GLC 0.46875 1
220 ABL 0.466667 0.702128
221 FRU GAL 0.465517 0.842105
222 BMA FRU 0.465517 0.842105
223 W9T 0.465517 0.842105
224 DAF GLC 0.464789 0.733333
225 DAF BGC 0.464789 0.733333
226 TM6 0.463768 0.916667
227 BGC SGC BGC SGC BGC SGC BGC SGC 0.463768 0.916667
228 LSE 0.462687 0.6875
229 BGC BGC XYS BGC XYS XYS GAL 0.4625 0.942857
230 FUC GLA GLA 0.460317 0.970588
231 FUC GAL GLA 0.460317 0.970588
232 GLA GAL FUC 0.460317 0.970588
233 GAL GAL FUC 0.460317 0.970588
234 GLA GLA FUC 0.460317 0.970588
235 BGC OXZ 0.457627 0.666667
236 IFM BGC 0.457627 0.711111
237 BMA IFM 0.457627 0.711111
238 9MR 0.457627 0.744186
239 IFM BMA 0.457627 0.711111
240 GLO GLC GLC 0.457143 0.942857
241 RCB 0.457143 0.622642
242 GLC GLC GLC GLC BGC 0.45614 1
243 BMA MAN MAN 0.45614 1
244 GLC GLC GLC GLC GLC BGC 0.45614 1
245 BGC 0.454545 0.848485
246 MAN 0.454545 0.848485
247 BMA 0.454545 0.848485
248 ALL 0.454545 0.848485
249 WOO 0.454545 0.848485
250 GLA 0.454545 0.848485
251 GIV 0.454545 0.848485
252 GAL 0.454545 0.848485
253 GXL 0.454545 0.848485
254 GLC 0.454545 0.848485
255 ACI GLD GLC GAL 0.453333 0.733333
256 DAF GLC GLC 0.453333 0.733333
257 DAF BGC GLC 0.453333 0.733333
258 A2G GAL 0.453125 0.653061
259 MGL SGC BGC BGC 0.450704 0.868421
260 MGL SGC GLC GLC 0.450704 0.868421
261 CM5 0.450704 0.891892
262 MAN MAN MAN BMA MAN 0.450704 1
263 BGC BGC SGC MGL 0.450704 0.868421
264 MAN MNM 0.45 0.702128
265 A2G GAL BGC FUC 0.45 0.717391
266 NOJ GLC 0.45 0.695652
267 A2G GAL GLC FUC 0.45 0.717391
268 GLC DMJ 0.45 0.695652
269 NOY BGC 0.45 0.702128
270 BMA MAN MAN MAN MAN 0.449275 1
271 PA1 GCS 0.448276 0.767442
272 GCS GCS 0.448276 0.767442
273 M5S 0.447761 1
274 MAN BMA MAN MAN MAN 0.447761 1
275 GAC 0.447368 0.767442
276 TXT 0.447368 0.767442
277 BGC GAL NAG GAL FUC FUC 0.447059 0.702128
278 GLC GAL NAG GAL FUC FUC 0.447059 0.702128
279 NAG GAL GAL NAG 0.445946 0.6875
280 NAG GAL GAL NAG GAL 0.445946 0.6875
281 GAL NAG GAL NAG GAL NAG 0.445946 0.673469
282 QV4 0.444444 0.733333
283 MA4 0.444444 0.891892
284 MAN DGO 0.440678 0.914286
285 3SA 0.44 0.733333
286 RIB 0.439024 0.742857
287 Z6J 0.439024 0.742857
288 GLC GLC GLC PO4 SGC GLC 0.439024 0.66
289 BDR 0.439024 0.742857
290 AHR 0.439024 0.742857
291 32O 0.439024 0.742857
292 FUB 0.439024 0.742857
293 T6P 0.438596 0.767442
294 GYP 0.4375 0.857143
295 AMG 0.4375 0.857143
296 MMA 0.4375 0.857143
297 MBG 0.4375 0.857143
298 GDQ GLC 0.435484 0.666667
299 MAN G63 0.435484 0.653061
300 4MU BGC BGC 0.434211 0.767442
301 ISX 0.433333 0.761905
302 MAN 7D1 0.431034 0.888889
303 QPS 0.43038 0.733333
304 ACR 0.43038 0.733333
305 4MU BGC BGC BGC BGC 0.428571 0.767442
306 GAL MGC 0.428571 0.702128
307 FUC NAG GAL 0.422535 0.717391
308 FUC NDG GAL 0.422535 0.717391
309 GAL NDG FUC 0.422535 0.717391
310 HMC AGL GLC 0.421053 0.717391
311 KHO 0.421053 0.888889
312 GCS GCS GCS GCS GCS 0.419355 0.767442
313 GCS GCS GCS GCS GCS GCS GCS GCS 0.419355 0.804878
314 GCS GCS GCS 0.419355 0.767442
315 GCS GCS GCS GCS GCS GCS 0.419355 0.767442
316 GAL NAG GAL 0.418919 0.702128
317 NGT GAL 0.41791 0.66
318 GAL NGT 0.41791 0.66
319 P3M 0.41791 0.767442
320 A2G GAL NAG FUC GAL GLC 0.417582 0.673469
321 GLC GAL NAG GAL FUC A2G 0.417582 0.673469
322 GLC FRU 0.416667 0.842105
323 BTU 0.416667 0.842105
324 TUR 0.416667 0.842105
325 GLA MAN ABE 0.414286 0.916667
326 NAG NDG BMA 0.413333 0.634615
327 NAG NAG BMA 0.413333 0.634615
328 ACR GLC 0.4125 0.702128
329 ACR GLC GLC GLC GLC 0.4125 0.702128
330 FUB AHR AHR 0.410714 0.857143
331 AHR AHR AHR AHR AHR AHR 0.410714 0.857143
332 GLF B8D 0.409836 0.775
333 VAM 0.409836 0.868421
334 AC1 GLC AC1 BGC 0.409639 0.702128
335 DAF GLC DAF GLC GLC 0.409639 0.702128
336 BGC GLC AC1 GLC GLC GLC AC1 0.409639 0.702128
337 ACI GLD GLC ACI G6D BGC 0.409639 0.702128
338 ACI G6D GLC ACI G6D BGC 0.409639 0.702128
339 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.409639 0.702128
340 MAN MMA MAN 0.409091 0.942857
341 FUB AHR 0.407407 0.857143
342 AHR AHR 0.407407 0.857143
343 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.406977 0.653061
344 4U0 0.406593 0.66
345 GLA MAN RAM ABE 0.405063 0.891892
346 BGC BGC SSG PIH 0.405063 0.767442
347 GL1 0.403846 0.697674
348 M1P 0.403846 0.697674
349 G1P 0.403846 0.697674
350 XGP 0.403846 0.697674
351 GLC IFM 0.403226 0.727273
352 MAN IFM 0.403226 0.727273
353 MAN MAN MAN MAN MAN MAN MAN 0.402597 1
354 XZZ BGC BGC 0.402439 0.702128
355 ACG 0.402299 0.695652
356 FUC GAL 0.4 0.941176
Ligand no: 2; Ligand: BGC; Similar ligands found: 143
No: Ligand ECFP6 Tc MDL keys Tc
1 ALL 1 1
2 WOO 1 1
3 BMA 1 1
4 GAL 1 1
5 MAN 1 1
6 BGC 1 1
7 GIV 1 1
8 GXL 1 1
9 GLC 1 1
10 GLA 1 1
11 RIB 0.653846 0.866667
12 32O 0.653846 0.866667
13 BDR 0.653846 0.866667
14 AHR 0.653846 0.866667
15 Z6J 0.653846 0.866667
16 FUB 0.653846 0.866667
17 GLA BMA 0.511628 0.848485
18 GLA BGC 0.511628 0.848485
19 MAN MAN 0.511628 0.848485
20 GAL GLC 0.511628 0.848485
21 GLA GLC 0.511628 0.848485
22 BGC GLA 0.511628 0.848485
23 MLB 0.511628 0.848485
24 BMA GLA 0.511628 0.848485
25 LAK 0.511628 0.848485
26 GAL GAL 0.511628 0.848485
27 MAN BMA 0.511628 0.848485
28 YDR 0.5 0.8
29 GLC GLC GLC GLC BGC 0.488889 0.848485
30 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
31 BMA MAN MAN 0.488889 0.848485
32 EMZ 0.472222 0.794118
33 G6P 0.461538 0.675
34 BGP 0.461538 0.675
35 M6P 0.461538 0.675
36 A6P 0.461538 0.675
37 BG6 0.461538 0.675
38 M6D 0.461538 0.675
39 G2F 0.457143 0.875
40 1GN 0.457143 0.777778
41 95Z 0.457143 0.777778
42 SHG 0.457143 0.875
43 2FG 0.457143 0.875
44 X6X 0.457143 0.777778
45 GCS 0.457143 0.777778
46 PA1 0.457143 0.777778
47 2H5 0.457143 0.875
48 G3F 0.457143 0.875
49 GAF 0.457143 0.875
50 GLA GAL 0.454545 0.848485
51 LB2 0.454545 0.848485
52 CBK 0.454545 0.848485
53 MAL 0.454545 0.848485
54 GLC GLC 0.454545 0.848485
55 MAB 0.454545 0.848485
56 LBT 0.454545 0.848485
57 GLA GLA 0.454545 0.848485
58 BGC GAL 0.454545 0.848485
59 N9S 0.454545 0.848485
60 GLC GAL 0.454545 0.848485
61 GAL BGC 0.454545 0.848485
62 M3M 0.454545 0.848485
63 B2G 0.454545 0.848485
64 GLC BGC 0.454545 0.848485
65 CBI 0.454545 0.848485
66 BGC BMA 0.454545 0.848485
67 LAT 0.454545 0.848485
68 BMA BMA 0.454545 0.848485
69 BMA GAL 0.454545 0.848485
70 MAN GLC 0.454545 0.848485
71 NGR 0.454545 0.848485
72 GLC SGC 0.444444 0.8
73 TCB 0.444444 0.8
74 3MG 0.444444 0.875
75 YIO 0.441176 0.870968
76 2GS 0.432432 0.875
77 2M4 0.431818 0.848485
78 BMA MAN 0.431818 0.848485
79 BGC GLC 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 CE8 0.416667 0.848485
84 CE6 0.416667 0.848485
85 BGC GLC GLC GLC 0.416667 0.848485
86 GLA GAL BGC 0.416667 0.848485
87 BGC BGC BGC GLC 0.416667 0.848485
88 MLR 0.416667 0.848485
89 BGC BGC GLC 0.416667 0.848485
90 MTT 0.416667 0.848485
91 GLC GLC GLC GLC GLC 0.416667 0.848485
92 B4G 0.416667 0.848485
93 GAL FUC 0.416667 0.848485
94 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
95 BMA BMA BMA 0.416667 0.848485
96 CTR 0.416667 0.848485
97 GLA GAL GLC 0.416667 0.848485
98 MAN BMA BMA BMA BMA BMA 0.416667 0.848485
99 BMA MAN BMA 0.416667 0.848485
100 GAL GAL GAL 0.416667 0.848485
101 GLC BGC GLC 0.416667 0.848485
102 MAN BMA BMA 0.416667 0.848485
103 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
104 BGC GLC GLC GLC GLC 0.416667 0.848485
105 MAN BMA BMA BMA BMA 0.416667 0.848485
106 CE5 0.416667 0.848485
107 BGC GLC GLC 0.416667 0.848485
108 CTT 0.416667 0.848485
109 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
110 CEY 0.416667 0.848485
111 GLC GAL GAL 0.416667 0.848485
112 DXI 0.416667 0.848485
113 CT3 0.416667 0.848485
114 GLC BGC BGC 0.416667 0.848485
115 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
116 GLC BGC BGC BGC BGC 0.416667 0.848485
117 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
118 BMA BMA BMA BMA BMA 0.416667 0.848485
119 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
120 MT7 0.416667 0.848485
121 CEX 0.416667 0.848485
122 BGC BGC BGC BGC 0.416667 0.848485
123 GLC BGC BGC BGC 0.416667 0.848485
124 BGC BGC BGC 0.416667 0.848485
125 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
126 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
127 GLC GLC GLC GLC 0.408163 0.848485
128 GS1 GLC GS1 0.408163 0.8
129 GLC GLC BGC 0.408163 0.848485
130 GLC GLC GLC 0.408163 0.848485
131 SGC SGC BGC 0.408163 0.8
132 BGC BGC BGC BGC BGC BGC 0.408163 0.848485
133 TRE 0.405405 0.848485
134 1LL 0.405405 0.771429
135 TDG 0.405405 0.771429
136 BM3 0.404762 0.7
137 NDG 0.404762 0.7
138 HSQ 0.404762 0.7
139 A2G 0.404762 0.7
140 NGA 0.404762 0.7
141 NAG 0.404762 0.7
142 AHR AHR AHR AHR AHR AHR 0.4 0.764706
143 FUB AHR AHR 0.4 0.764706
Ligand no: 3; Ligand: GLC GLC GLC GLC GLC; Similar ligands found: 347
No: Ligand ECFP6 Tc MDL keys Tc
1 CT3 1 1
2 DXI 1 1
3 BGC BGC BGC GLC 1 1
4 CE8 1 1
5 MLR 1 1
6 GLC BGC BGC 1 1
7 BGC BGC BGC 1 1
8 CEY 1 1
9 BGC BGC BGC BGC 1 1
10 BMA BMA BMA BMA BMA 1 1
11 MAN BMA BMA BMA BMA BMA 1 1
12 MAN BMA BMA 1 1
13 BGC BGC BGC BGC BGC BGC BGC BGC BGC 1 1
14 GLA GAL BGC 1 1
15 BMA BMA BMA BMA BMA BMA 1 1
16 CTT 1 1
17 BGC GLC GLC 1 1
18 MAN BMA BMA BMA BMA 1 1
19 GLC BGC BGC BGC 1 1
20 BGC GLC GLC GLC GLC 1 1
21 GLC GLC GLC GLC GLC GLC GLC GLC GLC 1 1
22 GLC GAL GAL 1 1
23 CE5 1 1
24 MAN MAN BMA BMA BMA BMA 1 1
25 CTR 1 1
26 BGC GLC GLC GLC GLC GLC GLC 1 1
27 MT7 1 1
28 MTT 1 1
29 GLC BGC GLC 1 1
30 GAL GAL GAL 1 1
31 GLC BGC BGC BGC BGC 1 1
32 BMA MAN BMA 1 1
33 BMA BMA BMA 1 1
34 BGC BGC GLC 1 1
35 GLC GLC GLC GLC GLC 1 1
36 GLC BGC BGC BGC BGC BGC 1 1
37 BGC GLC GLC GLC 1 1
38 GLA GAL GLC 1 1
39 B4G 1 1
40 CEX 1 1
41 CE6 1 1
42 MAB 0.909091 1
43 CBK 0.909091 1
44 MAL 0.909091 1
45 BMA GAL 0.909091 1
46 BGC GAL 0.909091 1
47 LBT 0.909091 1
48 N9S 0.909091 1
49 BGC BMA 0.909091 1
50 GLC GAL 0.909091 1
51 GAL BGC 0.909091 1
52 LAT 0.909091 1
53 CBI 0.909091 1
54 BMA BMA 0.909091 1
55 B2G 0.909091 1
56 BGC BGC BGC BGC BGC BGC BGC BGC 0.830189 1
57 LAT GLA 0.765957 1
58 BMA BMA BMA GLA BMA 0.758621 1
59 BMA BMA GLA BMA BMA 0.758621 1
60 GLA GAL GAL 0.754717 1
61 GLC GLC GLC BGC 0.741379 1
62 BMA BMA BMA BMA 0.672414 0.941176
63 MMA MAN 0.653846 0.942857
64 DR5 0.653846 0.942857
65 NGA GAL BGC 0.650794 0.733333
66 GLA EGA 0.648148 0.942857
67 BGC BGC BGC XYS BGC BGC 0.647059 0.942857
68 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.647059 0.942857
69 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.647059 0.942857
70 XYT 0.637931 0.767442
71 ABD 0.637681 0.75
72 BMA BMA MAN GLA GLA 0.633333 1
73 GAL NGA GLA BGC GAL 0.628571 0.733333
74 GLC GLC XYP 0.622951 1
75 GLA GAL BGC 5VQ 0.62069 0.891892
76 G2F BGC BGC BGC BGC BGC 0.616667 0.868421
77 BGC BGC XYS BGC 0.61194 0.942857
78 MAL EDO 0.607143 0.942857
79 U63 0.6 0.891892
80 BGC BGC BGC XYS GAL 0.6 0.942857
81 NGA GLA GAL BGC 0.591549 0.733333
82 GLA GAL GLC NBU 0.590164 0.846154
83 NGR 0.584906 1
84 MAN GLC 0.584906 1
85 GLA GLA 0.584906 1
86 GLC GLC 0.584906 1
87 LB2 0.584906 1
88 GLA GAL 0.584906 1
89 M3M 0.584906 1
90 GLC BGC 0.584906 1
91 BGC BGC BGC FRU 0.580645 0.868421
92 GLC GAL NAG GAL 0.577465 0.733333
93 LAT NAG GAL 0.577465 0.733333
94 BGC GLA GAL FUC 0.573529 0.970588
95 OXZ BGC BGC 0.571429 0.6875
96 G3I 0.571429 0.767442
97 8B7 0.571429 0.970588
98 GAL FUC 0.571429 0.941176
99 GLC GLC G6D ACI GLC GLC GLC 0.571429 0.733333
100 G2I 0.571429 0.767442
101 BGC GAL NAG GAL 0.571429 0.733333
102 FUC GAL GLC 0.571429 0.970588
103 GLC GAL FUC 0.571429 0.970588
104 LAT FUC 0.571429 0.970588
105 FUC GAL GLC BGC 0.571429 0.970588
106 BGC GAL FUC 0.571429 0.970588
107 GAL NAG GAL GLC 0.571429 0.733333
108 BGC GLC 0.566038 1
109 BMA MAN 0.566038 1
110 2M4 0.566038 1
111 BQZ 0.56 0.909091
112 GLC GLC XYS 0.553846 0.970588
113 GLO GLC GLC GLC 0.545455 0.970588
114 BGC BGC BGC XYS BGC XYS GAL 0.545455 0.942857
115 LAG 0.545455 0.6
116 SOR GLC GLC GLC 0.545455 0.970588
117 GAL BGC BGC BGC XYS BGC XYS 0.545455 0.942857
118 GLC GLC ACI G6D GLC GLC 0.54321 0.702128
119 GLC GLC DAF BGC 0.54321 0.702128
120 AAO 0.54321 0.733333
121 ACR GLC GLC GLC 0.54321 0.702128
122 ARE 0.54321 0.733333
123 XYS BGC BGC XYS BGC XYS BGC GAL XYS BGC BGC 0.54321 0.942857
124 GLC GLC AGL HMC GLC 0.54321 0.702128
125 GLC BGC BGC XYS BGC XYS XYS 0.541667 0.942857
126 BGC BGC BGC XYS BGC XYS XYS 0.541667 0.942857
127 XYS BGC BGC XYS BGC XYS BGC 0.541667 0.942857
128 XYS BGC BGC XYS BGC BGC XYS 0.541667 0.942857
129 BGC BGC XYS BGC XYS BGC XYS 0.541667 0.942857
130 5GO 0.540984 0.66
131 NLC 0.540984 0.733333
132 GAL NDG 0.540984 0.733333
133 GAL BGC BGC XYS 0.536232 0.942857
134 GLC GLC BGC 0.534483 1
135 GLC GLC GLC 0.534483 1
136 DEL 0.534483 0.970588
137 GLC GLC GLC GLC 0.534483 1
138 GLC BGC BGC BGC BGC BGC BGC 0.534483 1
139 BGC BGC BGC GLC BGC BGC 0.534483 1
140 BGC BGC BGC BGC BGC BGC 0.534483 1
141 MVP 0.533333 0.733333
142 SGA BGC 0.532258 0.66
143 TRE 0.531915 1
144 BGC BGC 0.526316 0.914286
145 LMU 0.523077 0.785714
146 LMT 0.523077 0.785714
147 DMU 0.523077 0.785714
148 UMQ 0.523077 0.785714
149 NAG GAL BGC 0.521127 0.733333
150 GLC G6D ADH GLC 0.519481 0.733333
151 GLC G6D ACI GLC 0.519481 0.733333
152 GLC ACI GLD GLC 0.519481 0.733333
153 GLC ACI G6D BGC 0.519481 0.733333
154 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.518519 0.942857
155 GAL BGC BGC BGC XYS XYS 0.518519 0.942857
156 GAL XYS BGC BGC XYS XYS BGC GAL BGC 0.518519 0.942857
157 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.518519 0.942857
158 GLC BGC BGC XYS BGC XYS XYS GAL 0.518519 0.942857
159 XYS BGC GAL BGC BGC BGC XYS GAL XYS 0.518519 0.942857
160 GAL XYS XYS BGC BGC XYS BGC BGC 0.518519 0.942857
161 XYS GAL GLC BGC BGC XYS BGC XYS 0.518519 0.942857
162 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.518519 0.942857
163 BMA MAN MAN MAN 0.516129 1
164 FUC BGC GAL 0.515625 0.970588
165 FUC GLC BGC GAL 0.515625 0.970588
166 SOR GLC GLC 0.515152 0.970588
167 RCB 0.514286 0.622642
168 GAL BGC NAG GAL 0.513889 0.733333
169 GLA MBG 0.509091 0.942857
170 DAF BGC GLC 0.506667 0.733333
171 ACI GLD GLC GAL 0.506667 0.733333
172 DAF GLC GLC 0.506667 0.733333
173 6UZ 0.5 0.846154
174 TXT 0.5 0.767442
175 MAN MAN BMA 0.5 1
176 GAC 0.5 0.767442
177 BMA BMA MAN 0.5 1
178 GAL BGC NAG NAG GAL GAL 0.493976 0.6875
179 GLC ACI G6D GLC 0.493827 0.702128
180 GLC ACI GLD GAL 0.493827 0.702128
181 QV4 0.493827 0.733333
182 BGC BGC BGC BGC BGC BGC BGC 0.491803 1
183 BGC BGC BGC BGC BGC 0.491803 1
184 GLC GLC GLC PO4 SGC GLC 0.487805 0.66
185 NPJ 0.485714 0.622642
186 MAN BMA MAN 0.484375 1
187 MAN MAN MAN 0.484375 1
188 ACR 0.481013 0.733333
189 QPS 0.481013 0.733333
190 4MU BGC BGC BGC BGC 0.480519 0.767442
191 GAL NAG MAN 0.478873 0.733333
192 BGC BGC XYS BGC XYS XYS GAL 0.47561 0.942857
193 DOM 0.474576 0.942857
194 GLO GLC GLC 0.472222 0.942857
195 10M 0.471429 0.733333
196 GLA GAL NAG 0.471429 0.733333
197 MAN BMA NAG 0.471429 0.733333
198 GAL GAL SO4 0.469697 0.66
199 8VZ 0.46875 0.673469
200 FMO 0.467742 0.868421
201 4MU BGC BGC 0.467532 0.767442
202 BGC BGC SGC MGL 0.465753 0.868421
203 MGL SGC GLC GLC 0.465753 0.868421
204 MGL SGC BGC BGC 0.465753 0.868421
205 CM5 0.465753 0.891892
206 ACR GLC GLC GLC GLC 0.4625 0.702128
207 ACR GLC 0.4625 0.702128
208 BGC BGC XYS XYS GAL 0.4625 0.942857
209 NAG GAL GAL NAG GAL 0.460526 0.6875
210 CGC 0.460317 0.941176
211 MA4 0.459459 0.891892
212 5QP 0.459016 0.885714
213 BGC GLC AC1 GLC GLC GLC AC1 0.457831 0.702128
214 ACI G6D GLC ACI G6D BGC 0.457831 0.702128
215 DAF GLC DAF GLC GLC 0.457831 0.702128
216 ACI GLD GLC ACI G6D BGC 0.457831 0.702128
217 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.457831 0.702128
218 AC1 GLC AC1 BGC 0.457831 0.702128
219 MDM 0.457627 0.942857
220 M13 0.457627 0.942857
221 MAN MMA 0.457627 0.942857
222 GAL MBG 0.457627 0.942857
223 RZM 0.457627 0.688889
224 LSE 0.457143 0.6875
225 GLA GAL NAG FUC GAL GLC 0.454545 0.717391
226 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.453488 0.653061
227 GTM BGC BGC 0.450704 0.868421
228 MAN MAN BMA MAN 0.449275 1
229 MAN MAN MAN MAN 0.449275 1
230 ACG 0.448276 0.695652
231 NAG BMA 0.447761 0.653061
232 GAL GLC NAG GAL FUC 0.447059 0.717391
233 FUC GAL NAG GAL BGC 0.447059 0.717391
234 GLC NAG GAL GAL FUC 0.447059 0.717391
235 GAL A2G 0.446154 0.733333
236 GAL NAG 0.446154 0.733333
237 GAL NGA 0.446154 0.733333
238 NAG GAL 0.446154 0.733333
239 BMA MAN MAN MAN MAN 0.444444 1
240 M5S 0.442857 1
241 MAN BMA MAN MAN MAN 0.442857 1
242 NAG GAL GAL NAG 0.441558 0.6875
243 GAL NAG GAL NAG GAL NAG 0.441558 0.673469
244 MAN MAN MAN GLC 0.441176 1
245 GAL GAL 0.440678 1
246 GAL GLC 0.440678 1
247 LAK 0.440678 1
248 MAN BMA 0.440678 1
249 MLB 0.440678 1
250 MAN MAN 0.440678 1
251 GLA GLC 0.440678 1
252 BMA GLA 0.440678 1
253 BGC GLA 0.440678 1
254 GLA BGC 0.440678 1
255 GLA BMA 0.440678 1
256 DAF GLC 0.44 0.733333
257 DAF BGC 0.44 0.733333
258 BGC SGC BGC SGC BGC SGC BGC SGC 0.438356 0.916667
259 TM6 0.438356 0.916667
260 ABL 0.4375 0.702128
261 FRU GAL 0.435484 0.842105
262 BMA FRU 0.435484 0.842105
263 W9T 0.435484 0.842105
264 FUC GLA GLA 0.432836 0.970588
265 FUC GAL GLA 0.432836 0.970588
266 GAL GAL FUC 0.432836 0.970588
267 GLA GAL FUC 0.432836 0.970588
268 GLA GLA FUC 0.432836 0.970588
269 GLF B8D 0.428571 0.775
270 BGC OXZ 0.428571 0.666667
271 IFM BGC 0.428571 0.711111
272 VAM 0.428571 0.868421
273 IFM BMA 0.428571 0.711111
274 A2G GAL GLC FUC 0.428571 0.717391
275 ISX 0.428571 0.761905
276 BMA IFM 0.428571 0.711111
277 9MR 0.428571 0.744186
278 A2G GAL BGC FUC 0.428571 0.717391
279 7SA 0.426966 0.702128
280 GLC GAL NAG GAL FUC FUC 0.426966 0.702128
281 BGC GAL NAG GAL FUC FUC 0.426966 0.702128
282 MAN MAN MAN BMA MAN 0.426667 1
283 A2G GAL 0.426471 0.653061
284 GLC GLC GLC GLC BGC 0.42623 1
285 BMA MAN MAN 0.42623 1
286 GLC GLC GLC GLC GLC BGC 0.42623 1
287 GLC DMJ 0.421875 0.695652
288 NOJ GLC 0.421875 0.695652
289 MAN MNM 0.421875 0.702128
290 NOY BGC 0.421875 0.702128
291 PA1 GCS 0.419355 0.767442
292 GCS GCS 0.419355 0.767442
293 3SA 0.417722 0.733333
294 HMC AGL GLC 0.417722 0.717391
295 GAL 0.416667 0.848485
296 ALL 0.416667 0.848485
297 GXL 0.416667 0.848485
298 MAN 0.416667 0.848485
299 GIV 0.416667 0.848485
300 GLA 0.416667 0.848485
301 GLC 0.416667 0.848485
302 BGC 0.416667 0.848485
303 6SA 0.416667 0.733333
304 WOO 0.416667 0.848485
305 BMA 0.416667 0.848485
306 XZZ BGC BGC 0.416667 0.702128
307 BGC GLC AC1 GLC AC1 0.41573 0.702128
308 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.41573 0.673469
309 3SA 3SA 0.41573 0.702128
310 HSD G6D GLC HSD G6D GLC GLC 0.41573 0.673469
311 ACI G6D GLC ACI G6D GLC GLC 0.41573 0.673469
312 HSD G6D GLC HSD G6D GLC BGC 0.41573 0.673469
313 GAL NAG GAL 0.415584 0.702128
314 GCS GCS GCS GCS GCS 0.415385 0.767442
315 GCS GCS GCS 0.415385 0.767442
316 GCS GCS GCS GCS GCS GCS GCS GCS 0.415385 0.804878
317 GCS GCS GCS GCS GCS GCS 0.415385 0.767442
318 P3M 0.414286 0.767442
319 MAN DGO 0.412698 0.914286
320 AGL GLC HMC AGL GLC BGC 0.411111 0.653061
321 NAG NAG BMA 0.410256 0.634615
322 NAG NDG BMA 0.410256 0.634615
323 T6P 0.409836 0.767442
324 MAN G63 0.409091 0.653061
325 GDQ GLC 0.409091 0.666667
326 FUC BGC GAL NAG GAL 0.409091 0.717391
327 MMA 0.403846 0.857143
328 AMG 0.403846 0.857143
329 GYP 0.403846 0.857143
330 MBG 0.403846 0.857143
331 MAN 7D1 0.403226 0.888889
332 GAL MGC 0.402985 0.702128
333 BGC BGC XYS BGC XYS GAL 0.4 0.916667
334 A2G GAL NAG FUC GAL GLC 0.4 0.673469
335 MAN MAN MAN MAN MAN MAN MAN 0.4 1
336 RIB 0.4 0.742857
337 FUB 0.4 0.742857
338 GLC GAL NAG GAL FUC A2G 0.4 0.673469
339 FUC NDG GAL 0.4 0.717391
340 A2G MBG 0.4 0.702128
341 MBG A2G 0.4 0.702128
342 Z6J 0.4 0.742857
343 FUC NAG GAL 0.4 0.717391
344 AHR 0.4 0.742857
345 BDR 0.4 0.742857
346 32O 0.4 0.742857
347 GAL NDG FUC 0.4 0.717391
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5JBE; 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: 5jbe.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5JBE; Ligand: MAL; 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: 5jbe.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5JBE; Ligand: GLC GLC GLC GLC GLC; 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: 5jbe.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
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