-->
Receptor
PDB id Resolution Class Description Source Keywords
3AYS 2.2 Å EC: 3.2.1.4 GH5 ENDOGLUCANASE FROM A RUMINAL FUNGUS IN COMPLEX WITH CELL PIROMYCES RHIZINFLATUS TIM BARREL HYDROLASE CARBOHYDRATE/SUGAR BINDING
Ref.: SUBSTRATE BINDING OF A GH5 ENDOGLUCANASE FROM THE R FUNGUS PIROMYCES RHIZINFLATA. ACTA CRYSTALLOGR.,SECT.F V. 67 1189 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CT3 A:901;
Valid;
none;
submit data
504.437 C18 H32 O16 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AYS 2.2 Å EC: 3.2.1.4 GH5 ENDOGLUCANASE FROM A RUMINAL FUNGUS IN COMPLEX WITH CELL PIROMYCES RHIZINFLATUS TIM BARREL HYDROLASE CARBOHYDRATE/SUGAR BINDING
Ref.: SUBSTRATE BINDING OF A GH5 ENDOGLUCANASE FROM THE R FUNGUS PIROMYCES RHIZINFLATA. ACTA CRYSTALLOGR.,SECT.F V. 67 1189 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 40 families.
1 3AYS - CT3 C18 H32 O16 C([C@@H]1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 families.
1 3AYS - CT3 C18 H32 O16 C([C@@H]1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 3AYS - CT3 C18 H32 O16 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CT3; Similar ligands found: 322
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC BGC GLC 1 1
2 CE8 1 1
3 BGC GLC GLC GLC 1 1
4 CT3 1 1
5 GLA GAL GLC 1 1
6 MAN MAN BMA BMA BMA BMA 1 1
7 BGC GLC GLC 1 1
8 BGC BGC BGC BGC 1 1
9 GLC BGC BGC BGC BGC BGC 1 1
10 GLC BGC BGC 1 1
11 GLC GLC GLC GLC GLC GLC GLC GLC GLC 1 1
12 BGC GLC GLC GLC GLC 1 1
13 B4G 1 1
14 CEY 1 1
15 GLC GLC BGC 1 1
16 MAN BMA BMA BMA BMA 1 1
17 MLR 1 1
18 GAL GAL GAL 1 1
19 BGC BGC BGC BGC BGC BGC 1 1
20 MAN BMA BMA BMA BMA BMA 1 1
21 GLC BGC BGC BGC 1 1
22 CTT 1 1
23 DXI 1 1
24 CEX 1 1
25 CE5 1 1
26 GLC GLC GLC GLC GLC 1 1
27 BMA MAN BMA 1 1
28 CE6 1 1
29 BGC BGC BGC BGC BGC BGC BGC BGC BGC 1 1
30 GLA GAL BGC 1 1
31 BMA BMA BMA 1 1
32 MTT 1 1
33 MAN BMA BMA 1 1
34 GLC GAL GAL 1 1
35 BGC BGC BGC 1 1
36 BGC BGC BGC BGC BGC 1 1
37 BGC GLC GLC GLC GLC GLC GLC 1 1
38 BGC BGC GLC 1 1
39 BMA BMA BMA BMA BMA BMA 1 1
40 BMA BMA BMA BMA BMA 1 1
41 CTR 1 1
42 GLC BGC BGC BGC BGC 1 1
43 BGC BGC BGC GLC 1 1
44 MT7 1 1
45 LBT 0.909091 1
46 BMA GAL 0.909091 1
47 GLA GLA 0.909091 1
48 CBI 0.909091 1
49 LAT 0.909091 1
50 BGC GAL 0.909091 1
51 BGC BMA 0.909091 1
52 GLC GAL 0.909091 1
53 MAL 0.909091 1
54 GLA GAL 0.909091 1
55 B2G 0.909091 1
56 GAL BGC 0.909091 1
57 CBK 0.909091 1
58 MAB 0.909091 1
59 N9S 0.909091 1
60 BGC BGC BGC BGC BGC BGC BGC BGC 0.830189 1
61 LAT GLA 0.765957 1
62 BMA BMA GLA BMA BMA 0.758621 1
63 GLA GAL GAL 0.754717 1
64 GLC GLC GLC BGC 0.741379 1
65 BMA BMA BMA BMA 0.672414 0.941176
66 MMA MAN 0.653846 0.942857
67 DR5 0.653846 0.942857
68 NGA GAL BGC 0.650794 0.733333
69 GLA EGA 0.648148 0.942857
70 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.647059 0.942857
71 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.647059 0.942857
72 BGC BGC BGC XYS BGC BGC 0.647059 0.942857
73 XYT 0.637931 0.767442
74 ABD 0.637681 0.75
75 GAL NGA GLA BGC GAL 0.628571 0.733333
76 GLC GLC XYP 0.622951 1
77 GLA GAL BGC 5VQ 0.62069 0.891892
78 G2F BGC BGC BGC BGC BGC 0.616667 0.868421
79 BGC BGC XYS BGC 0.61194 0.942857
80 MAL EDO 0.607143 0.942857
81 U63 0.6 0.891892
82 BGC BGC BGC XYS GAL 0.6 0.942857
83 NGA GLA GAL BGC 0.591549 0.733333
84 GLA GAL GLC NBU 0.590164 0.846154
85 M3M 0.584906 1
86 LB2 0.584906 1
87 NGR 0.584906 1
88 MAN GLC 0.584906 1
89 BGC BGC BGC FRU 0.580645 0.868421
90 LAT NAG GAL 0.577465 0.733333
91 GLC GAL NAG GAL 0.577465 0.733333
92 BGC GLA GAL FUC 0.573529 0.970588
93 G2I 0.571429 0.767442
94 LAT FUC 0.571429 0.970588
95 GAL FUC 0.571429 0.941176
96 BGC GAL NAG GAL 0.571429 0.733333
97 OXZ BGC BGC 0.571429 0.6875
98 GAL NAG GAL GLC 0.571429 0.733333
99 BGC GAL FUC 0.571429 0.970588
100 FUC GAL GLC 0.571429 0.970588
101 GLC GLC G6D ACI GLC GLC GLC 0.571429 0.733333
102 G3I 0.571429 0.767442
103 GLC GAL FUC 0.571429 0.970588
104 8B7 0.571429 0.970588
105 2M4 0.566038 1
106 BQZ 0.56 0.909091
107 GLC GLC XYS 0.553846 0.970588
108 SOR GLC GLC GLC 0.545455 0.970588
109 GLO GLC GLC GLC 0.545455 0.970588
110 BGC BGC BGC XYS BGC XYS GAL 0.545455 0.942857
111 LAG 0.545455 0.6
112 GAL BGC BGC BGC XYS BGC XYS 0.545455 0.942857
113 GLC GLC DAF BGC 0.54321 0.702128
114 GLC GLC AGL HMC GLC 0.54321 0.702128
115 ARE 0.54321 0.733333
116 ACR GLC GLC GLC 0.54321 0.702128
117 GLC GLC ACI G6D GLC GLC 0.54321 0.702128
118 AAO 0.54321 0.733333
119 GLC BGC BGC XYS BGC XYS XYS 0.541667 0.942857
120 BGC BGC XYS BGC XYS BGC XYS 0.541667 0.942857
121 BGC BGC BGC XYS BGC XYS XYS 0.541667 0.942857
122 GAL NDG 0.540984 0.733333
123 NLC 0.540984 0.733333
124 5GO 0.540984 0.66
125 NDG GAL 0.540984 0.733333
126 GAL BGC BGC XYS 0.536232 0.942857
127 BGC BGC BGC GLC BGC BGC 0.534483 1
128 GLC BGC BGC BGC BGC BGC BGC 0.534483 1
129 DEL 0.534483 0.970588
130 MVP 0.533333 0.733333
131 SGA BGC 0.532258 0.66
132 TRE 0.531915 1
133 BGC BGC 0.526316 0.914286
134 BMA BMA 0.526316 0.914286
135 LMT 0.523077 0.785714
136 LMU 0.523077 0.785714
137 UMQ 0.523077 0.785714
138 DMU 0.523077 0.785714
139 NAG GAL BGC 0.521127 0.733333
140 GLC ACI GLD GLC 0.519481 0.733333
141 GLC G6D ACI GLC 0.519481 0.733333
142 GLC G6D ADH GLC 0.519481 0.733333
143 GLC ACI G6D BGC 0.519481 0.733333
144 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.518519 0.942857
145 GAL BGC BGC BGC XYS XYS 0.518519 0.942857
146 GLC BGC BGC XYS BGC XYS XYS GAL 0.518519 0.942857
147 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.518519 0.942857
148 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.518519 0.942857
149 BMA MAN MAN MAN 0.516129 1
150 FUC BGC GAL 0.515625 0.970588
151 SOR GLC GLC 0.515152 0.970588
152 RCB 0.514286 0.622642
153 GAL BGC NAG GAL 0.513889 0.733333
154 GLA MBG 0.509091 0.942857
155 ACI GLD GLC GAL 0.506667 0.733333
156 DAF GLC GLC 0.506667 0.733333
157 DAF BGC GLC 0.506667 0.733333
158 6UZ 0.5 0.846154
159 TXT 0.5 0.767442
160 GAC 0.5 0.767442
161 BMA BMA MAN 0.5 1
162 MAN MAN BMA 0.5 1
163 GLC ACI GLD GAL 0.493827 0.702128
164 GLC ACI G6D GLC 0.493827 0.702128
165 QV4 0.493827 0.733333
166 GLC GLC GLC PO4 SGC GLC 0.487805 0.66
167 NPJ 0.485714 0.622642
168 MAN BMA MAN 0.484375 1
169 ACR 0.481013 0.733333
170 QPS 0.481013 0.733333
171 4MU BGC BGC BGC BGC 0.480519 0.767442
172 GAL NAG MAN 0.478873 0.733333
173 DOM 0.474576 0.942857
174 GLO GLC GLC 0.472222 0.942857
175 GLA GAL NAG 0.471429 0.733333
176 10M 0.471429 0.733333
177 MAN BMA NAG 0.471429 0.733333
178 GAL GAL SO4 0.469697 0.66
179 8VZ 0.46875 0.673469
180 FMO 0.467742 0.868421
181 4MU BGC BGC 0.467532 0.767442
182 BGC BGC SGC MGL 0.465753 0.868421
183 MGL SGC GLC GLC 0.465753 0.868421
184 CM5 0.465753 0.891892
185 MGL SGC BGC BGC 0.465753 0.868421
186 ACR GLC 0.4625 0.702128
187 ACR GLC GLC GLC GLC 0.4625 0.702128
188 NAG GAL GAL NAG GAL 0.460526 0.6875
189 CGC 0.460317 0.941176
190 MA4 0.459459 0.891892
191 5QP 0.459016 0.885714
192 ACI G6D GLC ACI G6D BGC 0.457831 0.702128
193 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.457831 0.702128
194 BGC GLC AC1 GLC GLC GLC AC1 0.457831 0.702128
195 AC1 GLC AC1 BGC 0.457831 0.702128
196 DAF GLC DAF GLC GLC 0.457831 0.702128
197 ACI GLD GLC ACI G6D BGC 0.457831 0.702128
198 M13 0.457627 0.942857
199 MDM 0.457627 0.942857
200 GAL MBG 0.457627 0.942857
201 RZM 0.457627 0.688889
202 LSE 0.457143 0.6875
203 GLA GAL NAG FUC GAL GLC 0.454545 0.717391
204 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.453488 0.653061
205 GTM BGC BGC 0.450704 0.868421
206 MAN MAN MAN MAN 0.449275 1
207 MAN MAN BMA MAN 0.449275 1
208 ACG 0.448276 0.695652
209 NAG BMA 0.447761 0.653061
210 FUC GAL NAG GAL BGC 0.447059 0.717391
211 GAL GLC NAG GAL FUC 0.447059 0.717391
212 GLC NAG GAL GAL FUC 0.447059 0.717391
213 GAL A2G 0.446154 0.733333
214 A2G GAL 0.446154 0.733333
215 GAL NGA 0.446154 0.733333
216 BMA MAN MAN MAN MAN 0.444444 1
217 MAN BMA MAN MAN MAN 0.442857 1
218 M5S 0.442857 1
219 NAG GAL GAL NAG 0.441558 0.6875
220 GAL NAG GAL NAG GAL NAG 0.441558 0.673469
221 MAN MAN MAN GLC 0.441176 1
222 GLA GLC 0.440678 1
223 BGC GLA 0.440678 1
224 MAN BMA 0.440678 1
225 BGC GLC 0.440678 1
226 GLA BGC 0.440678 1
227 MAN MAN 0.440678 1
228 GLC BGC 0.440678 1
229 BMA MAN 0.440678 1
230 LAK 0.440678 1
231 GAL GAL 0.440678 1
232 BMA GLA 0.440678 1
233 GLA BMA 0.440678 1
234 GAL GLC 0.440678 1
235 MLB 0.440678 1
236 GLC GLC 0.440678 1
237 DAF GLC 0.44 0.733333
238 DAF BGC 0.44 0.733333
239 BGC SGC BGC SGC BGC SGC BGC SGC 0.438356 0.916667
240 TM6 0.438356 0.916667
241 ABL 0.4375 0.702128
242 FRU GAL 0.435484 0.842105
243 BMA FRU 0.435484 0.842105
244 FUC GAL GLA 0.432836 0.970588
245 GLA GAL FUC 0.432836 0.970588
246 GLA GLA FUC 0.432836 0.970588
247 GAL GAL FUC 0.432836 0.970588
248 FUC GLA GLA 0.432836 0.970588
249 BMA IFM 0.428571 0.711111
250 A2G GAL BGC FUC 0.428571 0.717391
251 BGC OXZ 0.428571 0.666667
252 IFM BGC 0.428571 0.711111
253 VAM 0.428571 0.868421
254 IFM BMA 0.428571 0.711111
255 GLF B8D 0.428571 0.775
256 9MR 0.428571 0.744186
257 ISX 0.428571 0.761905
258 BGC GAL NAG GAL FUC FUC 0.426966 0.702128
259 7SA 0.426966 0.702128
260 GLC GAL NAG GAL FUC FUC 0.426966 0.702128
261 MAN MAN MAN BMA MAN 0.426667 1
262 GLC GLC GLC GLC GLC BGC 0.42623 1
263 BMA MAN MAN 0.42623 1
264 GLC GLC GLC 0.42623 1
265 MAN MAN MAN 0.42623 1
266 GLC GLC GLC GLC BGC 0.42623 1
267 NOJ GLC 0.421875 0.695652
268 GLC DMJ 0.421875 0.695652
269 NOY BGC 0.421875 0.702128
270 MAN MNM 0.421875 0.702128
271 PA1 GCS 0.419355 0.767442
272 GCS GCS 0.419355 0.767442
273 HMC AGL GLC 0.417722 0.717391
274 3SA 0.417722 0.733333
275 GAL 0.416667 0.848485
276 GXL 0.416667 0.848485
277 ALL 0.416667 0.848485
278 6SA 0.416667 0.733333
279 GLA 0.416667 0.848485
280 GLC 0.416667 0.848485
281 MAN 0.416667 0.848485
282 XZZ BGC BGC 0.416667 0.702128
283 WOO 0.416667 0.848485
284 BMA 0.416667 0.848485
285 BGC 0.416667 0.848485
286 GIV 0.416667 0.848485
287 HSD G6D GLC HSD G6D GLC BGC 0.41573 0.673469
288 ACI G6D GLC ACI G6D GLC GLC 0.41573 0.673469
289 HSD G6D GLC HSD G6D GLC GLC 0.41573 0.673469
290 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.41573 0.673469
291 GAL NAG GAL 0.415584 0.702128
292 GCS GCS GCS GCS GCS 0.415385 0.767442
293 GCS GCS GCS GCS GCS GCS 0.415385 0.767442
294 GCS GCS GCS 0.415385 0.767442
295 P3M 0.414286 0.767442
296 MAN DGO 0.412698 0.914286
297 AGL GLC HMC AGL GLC BGC 0.411111 0.653061
298 NAG NDG BMA 0.410256 0.634615
299 NAG NAG BMA 0.410256 0.634615
300 T6P 0.409836 0.767442
301 GDQ GLC 0.409091 0.666667
302 MAN G63 0.409091 0.653061
303 FUC BGC GAL NAG GAL 0.409091 0.717391
304 AMG 0.403846 0.857143
305 GYP 0.403846 0.857143
306 MMA 0.403846 0.857143
307 MBG 0.403846 0.857143
308 MAN 7D1 0.403226 0.888889
309 GAL MGC 0.402985 0.702128
310 BGC BGC XYS BGC XYS GAL 0.4 0.916667
311 Z6J 0.4 0.742857
312 RIB 0.4 0.742857
313 FUC NDG GAL 0.4 0.717391
314 A2G MBG 0.4 0.702128
315 A2G GAL NAG FUC GAL GLC 0.4 0.673469
316 AHR 0.4 0.742857
317 GLC GAL NAG GAL FUC A2G 0.4 0.673469
318 MAN MAN MAN MAN MAN MAN MAN 0.4 1
319 GAL NDG FUC 0.4 0.717391
320 FUB 0.4 0.742857
321 32O 0.4 0.742857
322 MBG A2G 0.4 0.702128
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AYS; Ligand: CT3; Similar sites found with APoc: 70
This union binding pocket(no: 1) in the query (biounit: 3ays.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5MWK RAM ARA GAL 8PK 8OQ RAM 1.32979
2 1QW9 KHP 1.59574
3 4WTR BGC BGC 1.67785
4 4D1J DGJ 1.8617
5 2Y24 XYP XYP GCV XYP 1.8617
6 2CER PGI 2.12766
7 3GNP SOG 2.12766
8 6D6W GCU 2.12766
9 2E0P CTT 2.12766
10 6D50 GCB 2.12766
11 5OA6 9PT 2.12766
12 2BNJ XYP XYP AHR FER 2.31023
13 5KD6 6C7 2.39362
14 3ZQ9 NOY BGC 2.65957
15 4CD5 BMA MVL 2.65957
16 4EK7 BGC 2.65957
17 4UFH GIF 2.65957
18 5BXA MAN 2.65957
19 3PTQ NFG 2.92553
20 1V08 NTZ 2.92553
21 1UR1 XYS XYP AHR 2.92553
22 3CMJ SRT 3.19149
23 2O9R TCB 3.19149
24 5NGL NOJ BGC 3.23887
25 4BQ4 AAL GAL AAL GAL 3.45745
26 3UG4 AHR 3.45745
27 5AEW BNL 4.25532
28 2NSX IFM 4.52128
29 4WW8 VD9 4.52128
30 1H4H XYP XYS XYP 4.78469
31 2E40 LGC 4.78723
32 5MGD GLC GAL GAL 4.78723
33 3OGV PTQ 4.78723
34 1KWK GAL 4.78723
35 4CD6 IFM BMA 5
36 3TMK T5A 5.55556
37 1XC6 GAL 5.58511
38 4PBG BGP 5.85106
39 4E8C GAL 5.85106
40 5OKG BG6 6.91489
41 5OKG XYT 6.91489
42 4M82 NGB 7.01754
43 5YIF 8VR 7.18085
44 3F5K CE5 7.44681
45 6I6R H62 7.97872
46 5Z4T BMA BMA 8.09062
47 3LPF Z77 8.24468
48 2VRQ XYP XYP AHR 8.24468
49 4PTX BGC 9.04255
50 1PX8 XYP 9.04255
51 2E9L BGC 9.30851
52 2E9L OLA 9.30851
53 2E9L PLM 9.30851
54 5AYI BGC 9.57447
55 3AI0 PNW 10.1064
56 4JIE BMA 10.1064
57 2VOT NHV 10.3723
58 2CET PGI 11.1111
59 2WXD E18 12.234
60 3WUG XYP 12.4601
61 5GNX BGC 12.5
62 5A95 BGC BGC BGC 12.6027
63 4IPN 1FT 13.8298
64 2OYL IDC 22.3404
65 5I79 CTT 23.6842
66 5D9O BGC BGC BGC BGC 41.6431
67 4YHG CT3 45.2128
68 4W8B GLC BGC BGC XYS BGC XYS XYS GAL 45.7447
69 3ZMR GLO BGC BGC XYS BGC XYS XYS 47.3404
70 2JEQ GAL BGC BGC BGC XYS BGC XYS 48.4043
Pocket No.: 2; Query (leader) PDB : 3AYS; Ligand: CT3; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 3ays.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3CH6 NAP 3.14685
2 3CH6 311 3.14685
3 4CQB MLI 3.19149
Pocket No.: 3; Query (leader) PDB : 3AYS; Ligand: CT3; 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: 3ays.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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