Receptor
PDB id Resolution Class Description Source Keywords
3WKH 1.64 Å EC: 5.1.3.11 CRYSTAL STRUCTURE OF CELLOBIOSE 2-EPIMERASE IN COMPLEX WITH RHODOTHERMUS MARINUS (ALPHA/ALPHA)6 BARREL FOLD EPIMERASE CARBOHYDRATE/SUGAR BIEPIMERIZATION ISOMERASE
Ref.: STRUCTURAL INSIGHTS INTO THE EPIMERIZATION OF BETA-1,4-LINKED OLIGOSACCHARIDES CATALYZED BY CELLO 2-EPIMERASE, THE SOLE ENZYME EPIMERIZING NON-ANOMER HYDROXYL GROUPS OF UNMODIFIED SUGARS J.BIOL.CHEM. V. 289 3405 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:504;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
BMA GAL B:1;
Valid;
none;
submit data
342.297 n/a O(C1C...
CL A:501;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WKG 1.47 Å EC: 5.1.3.11 CRYSTAL STRUCTURE OF CELLOBIOSE 2-EPIMERASE IN COMPLEX WITH GLUCOSYLMANNOSE RHODOTHERMUS MARINUS (ALPHA/ALPHA)6 BARREL FOLD EPIMERASE CARBOHYDRATE/SUGAR BIEPIMERIZATION ISOMERASE
Ref.: STRUCTURAL INSIGHTS INTO THE EPIMERIZATION OF BETA-1,4-LINKED OLIGOSACCHARIDES CATALYZED BY CELLO 2-EPIMERASE, THE SOLE ENZYME EPIMERIZING NON-ANOMER HYDROXYL GROUPS OF UNMODIFIED SUGARS J.BIOL.CHEM. V. 289 3405 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3WKI - GLO BGC n/a n/a
2 3WKH - BMA GAL n/a n/a
3 3WKG - BMA BGC n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3WKI - GLO BGC n/a n/a
2 3WKH - BMA GAL n/a n/a
3 3WKG - BMA BGC n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3WKI - GLO BGC n/a n/a
2 3WKH - BMA GAL n/a n/a
3 3WKG - BMA BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BMA GAL; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WKG; Ligand: BGC 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: 3wkg.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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