Receptor
PDB id Resolution Class Description Source Keywords
4FFT 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BACILLUS SUBTILIS EXPANSIN (EXLX1) IN C WITH MIXED-LINKAGE GLUCAN BACILLUS SUBTILIS SUBSP. SUBTILIS CELLULOSE CELLULOSE-BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR ENTROPY-DRIVEN CELLULOSE BINDI TYPE-A CELLULOSE-BINDING MODULE (CBM) AND BACTERIAL EXPANSIN. PROC.NATL.ACAD.SCI.USA V. 109 14830 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:302;
A:303;
B:309;
B:310;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
60.052 C2 H4 O2 CC(=O...
BGC BGC BGC BGC BGC BGC BGC BGC C:1;
 Valid;
 none;
 submit data
1315.14 n/a O(C1C...
SO4 A:301;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4FER 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BACILLUS SUBTILIS EXPANSIN (EXLX1) IN C WITH CELLOHEXAOSE BACILLUS SUBTILIS SUBSP. SUBTILIS EXPANSIN BACTERIA AUTOLYSIS CELLULOSE-BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR ENTROPY-DRIVEN CELLULOSE BINDI TYPE-A CELLULOSE-BINDING MODULE (CBM) AND BACTERIAL EXPANSIN. PROC.NATL.ACAD.SCI.USA V. 109 14830 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 4FER - BGC BGC BGC BGC BGC BGC n/a n/a
2 4FG2 - BGC BGC BGC BGC n/a n/a
3 4FFT - BGC BGC BGC BGC BGC BGC BGC 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 1312 families.
1 4FER - BGC BGC BGC BGC BGC BGC n/a n/a
2 4FG2 - BGC BGC BGC BGC n/a n/a
3 4FFT - BGC BGC BGC BGC BGC BGC BGC 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 1130 families.
1 4FER - BGC BGC BGC BGC BGC BGC n/a n/a
2 4FG2 - BGC BGC BGC BGC n/a n/a
3 4FFT - BGC BGC BGC BGC BGC BGC BGC BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC BGC BGC BGC BGC BGC BGC BGC; Similar ligands found: 286
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC BGC BGC BGC BGC BGC BGC 1 1
2 GLA GAL GAL 0.924528 1
3 BMA BMA BMA BMA BMA BMA 0.830189 1
4 MLR 0.830189 1
5 GLC BGC BGC BGC BGC BGC 0.830189 1
6 MAN MAN BMA BMA BMA BMA 0.830189 1
7 MTT 0.830189 1
8 GLC GLC GLC GLC GLC 0.830189 1
9 GAL GAL GAL 0.830189 1
10 DXI 0.830189 1
11 GLA GAL BGC 0.830189 1
12 CE8 0.830189 1
13 MAN BMA BMA BMA BMA 0.830189 1
14 B4G 0.830189 1
15 CTT 0.830189 1
16 BGC GLC GLC 0.830189 1
17 CT3 0.830189 1
18 MAN BMA BMA BMA BMA BMA 0.830189 1
19 GLC BGC BGC BGC 0.830189 1
20 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.830189 1
21 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.830189 1
22 MAN BMA BMA 0.830189 1
23 BGC BGC BGC GLC 0.830189 1
24 GLC BGC BGC 0.830189 1
25 BGC GLC GLC GLC GLC 0.830189 1
26 CTR 0.830189 1
27 GLA GAL GLC 0.830189 1
28 BGC BGC BGC 0.830189 1
29 CE6 0.830189 1
30 BGC GLC GLC GLC GLC GLC GLC 0.830189 1
31 CE5 0.830189 1
32 MT7 0.830189 1
33 CEX 0.830189 1
34 BMA BMA BMA 0.830189 1
35 GLC BGC BGC BGC BGC 0.830189 1
36 BGC GLC GLC GLC 0.830189 1
37 BGC BGC GLC 0.830189 1
38 CEY 0.830189 1
39 BGC BGC BGC BGC 0.830189 1
40 BMA MAN BMA 0.830189 1
41 BMA BMA BMA BMA BMA 0.830189 1
42 GLC GAL GAL 0.830189 1
43 GLC BGC GLC 0.830189 1
44 B2G 0.754717 1
45 BGC GAL 0.754717 1
46 MAL 0.754717 1
47 BGC BMA 0.754717 1
48 BMA BMA 0.754717 1
49 CBI 0.754717 1
50 BMA GAL 0.754717 1
51 LBT 0.754717 1
52 LAT 0.754717 1
53 N9S 0.754717 1
54 CBK 0.754717 1
55 GLC GAL 0.754717 1
56 GAL BGC 0.754717 1
57 MAB 0.754717 1
58 GAL NGA GLA BGC GAL 0.732394 0.733333
59 NGA GLA GAL BGC 0.694444 0.733333
60 BGC BGC BGC GLC BGC BGC 0.689655 1
61 GLC GLC GLC GLC 0.689655 1
62 GLC BGC BGC BGC BGC BGC BGC 0.689655 1
63 GLC GLC GLC 0.689655 1
64 GLC GLC BGC 0.689655 1
65 BGC BGC BGC BGC BGC BGC 0.689655 1
66 LAT NAG GAL 0.680556 0.733333
67 GLC GAL NAG GAL 0.680556 0.733333
68 GAL NAG GAL GLC 0.676056 0.733333
69 BGC GAL NAG GAL 0.676056 0.733333
70 BMA BMA GLA BMA BMA 0.656716 1
71 BMA BMA BMA GLA BMA 0.656716 1
72 LAT GLA 0.642857 1
73 GLC GLC GLC BGC 0.641791 1
74 NAG GAL BGC 0.625 0.733333
75 MAN GLC 0.603448 1
76 NGR 0.603448 1
77 GLC GLC 0.603448 1
78 M3M 0.603448 1
79 GLA GLA 0.603448 1
80 GLA GAL 0.603448 1
81 LB2 0.603448 1
82 GLC BGC 0.603448 1
83 MAN BMA NAG 0.6 0.733333
84 GLA GAL NAG 0.6 0.733333
85 BMA BMA BMA BMA 0.58209 0.941176
86 MAN MAN MAN GLC 0.573529 1
87 BGC BGC BGC XYS BGC BGC 0.571429 0.942857
88 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.571429 0.942857
89 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.571429 0.942857
90 NGA GAL BGC 0.569444 0.733333
91 ABD 0.564103 0.75
92 5GO 0.560606 0.66
93 NAG GAL GAL NAG GAL 0.558442 0.6875
94 GAL MBG 0.557377 0.942857
95 MDM 0.557377 0.942857
96 DR5 0.557377 0.942857
97 M13 0.557377 0.942857
98 MMA MAN 0.557377 0.942857
99 MAN MMA 0.557377 0.942857
100 GLA EGA 0.555556 0.942857
101 SGA BGC 0.552239 0.66
102 XYT 0.552239 0.767442
103 BMA BMA MAN GLA GLA 0.550725 1
104 BGC GLA GAL FUC 0.546667 0.970588
105 GAL BGC NAG NAG GAL GAL 0.546512 0.6875
106 P3M 0.542857 0.767442
107 GLC GLC XYP 0.542857 1
108 BGC BGC XYS BGC 0.539474 0.942857
109 GLA GAL NAG FUC GAL GLC 0.539326 0.717391
110 NAG GAL GAL NAG 0.538462 0.6875
111 GAL NAG GAL NAG GAL NAG 0.538462 0.673469
112 GLA GAL BGC 5VQ 0.537313 0.891892
113 G2F BGC BGC BGC BGC BGC 0.536232 0.868421
114 GAL GLC NAG GAL FUC 0.534884 0.717391
115 FUC GAL NAG GAL BGC 0.534884 0.717391
116 GLC NAG GAL GAL FUC 0.534884 0.717391
117 BGC BGC BGC XYS GAL 0.531646 0.942857
118 BQZ 0.526316 0.909091
119 MAL EDO 0.523077 0.942857
120 U63 0.515625 0.891892
121 BMA MAN MAN MAN 0.514706 1
122 GLA GAL GLC NBU 0.514286 0.846154
123 GLC GLC G6D ACI GLC GLC GLC 0.511628 0.733333
124 GLC GAL NAG GAL FUC FUC 0.511111 0.702128
125 BGC GAL NAG GAL FUC FUC 0.511111 0.702128
126 BMA MAN 0.508197 1
127 2M4 0.508197 1
128 BGC GLC 0.508197 1
129 BGC BGC BGC FRU 0.507042 0.868421
130 LAT FUC 0.5 0.970588
131 GLC GAL FUC 0.5 0.970588
132 FUC GAL GLC 0.5 0.970588
133 G3I 0.5 0.767442
134 FUC GAL GLC BGC 0.5 0.970588
135 8B7 0.5 0.970588
136 G2I 0.5 0.767442
137 OXZ BGC BGC 0.5 0.6875
138 BGC GAL FUC 0.5 0.970588
139 FUC BGC GAL NAG GAL 0.494382 0.717391
140 MAN MAN BMA MAN 0.493151 1
141 MAN MAN MAN MAN 0.493151 1
142 GAL FUC 0.492308 0.941176
143 GLC GLC AGL HMC GLC 0.488889 0.702128
144 ACR GLC GLC GLC 0.488889 0.702128
145 AAO 0.488889 0.733333
146 GLC GLC ACI G6D GLC GLC 0.488889 0.702128
147 ARE 0.488889 0.733333
148 XYS BGC BGC XYS BGC XYS BGC GAL XYS BGC BGC 0.488889 0.942857
149 GLC GLC DAF BGC 0.488889 0.702128
150 BGC BGC BGC XYS BGC XYS GAL 0.488372 0.942857
151 GAL BGC BGC BGC XYS BGC XYS 0.488372 0.942857
152 ACI GLD GLC GAL 0.487805 0.733333
153 DAF GLC GLC 0.487805 0.733333
154 DAF BGC GLC 0.487805 0.733333
155 M5S 0.486486 1
156 MAN BMA MAN MAN MAN 0.486486 1
157 GLC GLC XYS 0.486486 0.970588
158 MAN BMA MAN 0.485714 1
159 MAN MAN MAN 0.485714 1
160 GLC BGC BGC XYS BGC XYS XYS 0.481481 0.942857
161 XYS BGC BGC XYS BGC XYS BGC 0.481481 0.942857
162 BGC BGC XYS BGC XYS BGC XYS 0.481481 0.942857
163 BGC BGC BGC XYS BGC XYS XYS 0.481481 0.942857
164 XYS BGC BGC XYS BGC BGC XYS 0.481481 0.942857
165 LAG 0.48 0.6
166 SOR GLC GLC GLC 0.48 0.970588
167 GLO GLC GLC GLC 0.48 0.970588
168 A2G GAL NAG FUC GAL GLC 0.479167 0.673469
169 GLC GAL NAG GAL FUC A2G 0.479167 0.673469
170 BGC BGC 0.476923 0.914286
171 GAL NAG GAL BGC 0.47619 0.702128
172 GAL BGC BGC XYS 0.474359 0.942857
173 GAL GAL SO4 0.472222 0.66
174 GLC GLC GLC PO4 SGC GLC 0.47191 0.66
175 NLC 0.471429 0.733333
176 GAL NDG 0.471429 0.733333
177 NAG NAG BMA MAN 0.471264 0.634615
178 MAN MAN MAN BMA MAN 0.468354 1
179 XYS BGC GAL BGC BGC BGC XYS GAL XYS 0.466667 0.942857
180 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.466667 0.942857
181 XYS GAL GLC BGC BGC XYS BGC XYS 0.466667 0.942857
182 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.466667 0.942857
183 GAL XYS BGC BGC XYS XYS BGC GAL BGC 0.466667 0.942857
184 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.466667 0.942857
185 GAL BGC BGC BGC XYS XYS 0.466667 0.942857
186 GLC BGC BGC XYS BGC XYS XYS GAL 0.466667 0.942857
187 GAL XYS XYS BGC BGC XYS BGC BGC 0.466667 0.942857
188 GLC G6D ADH GLC 0.465116 0.733333
189 GLC ACI G6D BGC 0.465116 0.733333
190 GLC ACI GLD GLC 0.465116 0.733333
191 GLC G6D ACI GLC 0.465116 0.733333
192 GAC 0.464286 0.767442
193 TXT 0.464286 0.767442
194 MVP 0.463768 0.733333
195 DEL 0.462687 0.970588
196 NAG GAL NAG 0.4625 0.6875
197 LMU 0.459459 0.785714
198 DMU 0.459459 0.785714
199 LMT 0.459459 0.785714
200 UMQ 0.459459 0.785714
201 GAL BGC NAG GAL 0.45679 0.733333
202 MAN MAN BMA 0.455882 1
203 BMA BMA MAN 0.455882 1
204 RCB 0.455696 0.622642
205 SOR GLC GLC 0.453333 0.970588
206 BGC BGC ZZ1 0.452381 0.767442
207 4MU MAN MAN 0.452381 0.767442
208 FUC GLC BGC GAL 0.452055 0.970588
209 FUC BGC GAL 0.452055 0.970588
210 BGC BGC BGC BGC BGC BGC BGC 0.449275 1
211 BGC BGC BGC BGC BGC 0.449275 1
212 ACR 0.448276 0.733333
213 QPS 0.448276 0.733333
214 4MU BGC BGC BGC BGC 0.447059 0.767442
215 TRE 0.446429 1
216 NAG NAG BMA MAN MAN 0.445652 0.6875
217 GLC ACI G6D GLC 0.444444 0.702128
218 QV4 0.444444 0.733333
219 ACI GLD GLC ACI G6D BGC 0.444444 0.702128
220 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.444444 0.702128
221 BGC GLC AC1 GLC GLC GLC AC1 0.444444 0.702128
222 AC1 GLC AC1 BGC 0.444444 0.702128
223 DAF GLC DAF GLC GLC 0.444444 0.702128
224 ACI G6D GLC ACI G6D BGC 0.444444 0.702128
225 GLC ACI GLD GAL 0.444444 0.702128
226 NAG BMA MAN MAN MAN MAN 0.444444 0.733333
227 GAL NAG MAN 0.443038 0.733333
228 CGC 0.442857 0.941176
229 6UZ 0.441558 0.846154
230 GLO GLC GLC 0.4375 0.942857
231 GLA MBG 0.4375 0.942857
232 SIA GAL NGA GLA GAL BGC 0.436364 0.634615
233 4MU BGC BGC 0.435294 0.767442
234 MAN MMA MAN 0.432432 0.942857
235 MGL SGC GLC GLC 0.432099 0.868421
236 BGC BGC SGC MGL 0.432099 0.868421
237 MGL SGC BGC BGC 0.432099 0.868421
238 ACR GLC GLC GLC GLC 0.431818 0.702128
239 ACR GLC 0.431818 0.702128
240 BMA MAN MAN MAN MAN 0.43038 1
241 NPJ 0.43038 0.622642
242 BGC BGC XYS BGC XYS XYS GAL 0.428571 0.942857
243 NAG BMA MAN MAN MAN MAN MAN MAN 0.427083 0.733333
244 FUC BGC GAL NAG 0.426966 0.717391
245 DAF GLC 0.426829 0.733333
246 DAF BGC 0.426829 0.733333
247 OPM MAN MAN 0.425 0.804878
248 GLA MAN RAM RAM ABE MAN GLA 0.42 0.868421
249 NAG MAN MAN MAN NAG GAL NAG GAL 0.418367 0.673469
250 NAG BMA MAN MAN NAG GAL NAG GAL 0.418367 0.673469
251 MAN BMA NAG NAG MAN NAG GAL GAL 0.418367 0.673469
252 10M 0.417722 0.733333
253 GTM BGC BGC 0.417722 0.868421
254 A2G GAL BGC FUC 0.417582 0.717391
255 A2G GAL GLC FUC 0.417582 0.717391
256 NAG BMA MAN MAN MAN MAN MAN 0.416667 0.733333
257 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.416667 0.733333
258 SIA GAL NAG GAL GLC 0.415929 0.622642
259 SIA GAL NAG GAL BGC 0.415929 0.622642
260 BGC GAL NAG SIA GAL 0.415929 0.622642
261 BGC BGC XYS XYS GAL 0.41573 0.942857
262 CM5 0.414634 0.891892
263 DOM 0.411765 0.942857
264 GAL NGA 0.410959 0.733333
265 NAG GAL 0.410959 0.733333
266 8VZ 0.410959 0.673469
267 GAL NAG 0.410959 0.733333
268 GAL A2G 0.410959 0.733333
269 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.410526 0.653061
270 MA4 0.409639 0.891892
271 FMO 0.408451 0.868421
272 BGC SGC BGC SGC BGC SGC BGC SGC 0.407407 0.916667
273 TM6 0.407407 0.916667
274 BMA NGT MAN MAN 0.406593 0.66
275 ACG 0.40625 0.695652
276 FUC C4W NAG BMA MAN 0.405941 0.634615
277 LSE 0.405063 0.6875
278 7SA 0.402062 0.702128
279 FUC GLA GLA 0.4 0.970588
280 5QP 0.4 0.885714
281 FUC GAL GLA 0.4 0.970588
282 GLA GLA FUC 0.4 0.970588
283 GAL GAL FUC 0.4 0.970588
284 GLA GAL FUC 0.4 0.970588
285 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.4 0.6875
286 MAN MAN MAN BMA MAN MAN MAN 0.4 0.942857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4FER; Ligand: CE6; 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: 4fer.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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