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 B:301;
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 1443 families.
1 4FER - CE6 C36 H62 O31 C(C1C(C(C(....
2 4FG2 - CTT C24 H42 O21 C([C@@H]1[....
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 1205 families.
1 4FER - CE6 C36 H62 O31 C(C1C(C(C(....
2 4FG2 - CTT C24 H42 O21 C([C@@H]1[....
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 1039 families.
1 4FER - CE6 C36 H62 O31 C(C1C(C(C(....
2 4FG2 - CTT C24 H42 O21 C([C@@H]1[....
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: 258
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 BGC BGC GLC 0.830189 1
4 MAN BMA BMA BMA BMA BMA 0.830189 1
5 BGC BGC BGC BGC BGC BGC 0.830189 1
6 B4G 0.830189 1
7 GLC BGC BGC BGC BGC 0.830189 1
8 BGC GLC GLC GLC GLC 0.830189 1
9 GAL GAL GAL 0.830189 1
10 GLC GLC BGC 0.830189 1
11 BGC BGC BGC BGC 0.830189 1
12 CE5 0.830189 1
13 GLC BGC GLC 0.830189 1
14 BMA MAN BMA 0.830189 1
15 GLC GLC GLC GLC GLC 0.830189 1
16 GLC GAL GAL 0.830189 1
17 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.830189 1
18 BGC BGC BGC 0.830189 1
19 BMA BMA BMA BMA BMA BMA 0.830189 1
20 BMA BMA BMA BMA BMA 0.830189 1
21 DXI 0.830189 1
22 CTT 0.830189 1
23 GLA GAL BGC 0.830189 1
24 GLC BGC BGC 0.830189 1
25 CE8 0.830189 1
26 GLA GAL GLC 0.830189 1
27 CT3 0.830189 1
28 BGC GLC GLC GLC 0.830189 1
29 BGC BGC BGC GLC 0.830189 1
30 CEY 0.830189 1
31 MTT 0.830189 1
32 BGC BGC BGC BGC BGC 0.830189 1
33 CE6 0.830189 1
34 CTR 0.830189 1
35 BGC GLC GLC GLC GLC GLC GLC 0.830189 1
36 MAN MAN BMA BMA BMA BMA 0.830189 1
37 BGC GLC GLC 0.830189 1
38 GLC BGC BGC BGC BGC BGC 0.830189 1
39 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.830189 1
40 CEX 0.830189 1
41 MAN BMA BMA 0.830189 1
42 MAN BMA BMA BMA BMA 0.830189 1
43 MLR 0.830189 1
44 GLC BGC BGC BGC 0.830189 1
45 MT7 0.830189 1
46 BMA BMA BMA 0.830189 1
47 BGC BMA 0.754717 1
48 GLA GAL 0.754717 1
49 GLA GLA 0.754717 1
50 MAL 0.754717 1
51 CBK 0.754717 1
52 N9S 0.754717 1
53 GLC GAL 0.754717 1
54 MAB 0.754717 1
55 LBT 0.754717 1
56 LAT 0.754717 1
57 CBI 0.754717 1
58 GAL BGC 0.754717 1
59 BGC GAL 0.754717 1
60 B2G 0.754717 1
61 BMA GAL 0.754717 1
62 GAL NGA GLA BGC GAL 0.732394 0.733333
63 NGA GLA GAL BGC 0.694444 0.733333
64 GLC BGC BGC BGC BGC BGC BGC 0.689655 1
65 BGC BGC BGC GLC 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 LAT GLA 0.642857 1
72 GLC GLC GLC BGC 0.641791 1
73 NAG GAL BGC 0.625 0.733333
74 NGR 0.603448 1
75 M3M 0.603448 1
76 MAN GLC 0.603448 1
77 LB2 0.603448 1
78 MAN BMA NAG 0.6 0.733333
79 GLA GAL NAG 0.6 0.733333
80 BMA BMA BMA BMA 0.58209 0.941176
81 MAN MAN MAN GLC 0.573529 1
82 BGC BGC BGC XYS BGC BGC 0.571429 0.942857
83 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.571429 0.942857
84 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.571429 0.942857
85 NGA GAL BGC 0.569444 0.733333
86 ABD 0.564103 0.75
87 5GO 0.560606 0.66
88 NAG GAL GAL NAG GAL 0.558442 0.6875
89 MMA MAN 0.557377 0.942857
90 DR5 0.557377 0.942857
91 GAL MBG 0.557377 0.942857
92 M13 0.557377 0.942857
93 MDM 0.557377 0.942857
94 GLA EGA 0.555556 0.942857
95 XYT 0.552239 0.767442
96 SGA BGC 0.552239 0.66
97 BGC GLA GAL FUC 0.546667 0.970588
98 P3M 0.542857 0.767442
99 GLC GLC XYP 0.542857 1
100 BGC BGC XYS BGC 0.539474 0.942857
101 GLA GAL NAG FUC GAL GLC 0.539326 0.717391
102 NAG GAL GAL NAG 0.538462 0.6875
103 GAL NAG GAL NAG GAL NAG 0.538462 0.673469
104 GLA GAL BGC 5VQ 0.537313 0.891892
105 G2F BGC BGC BGC BGC BGC 0.536232 0.868421
106 GAL GLC NAG GAL FUC 0.534884 0.717391
107 FUC GAL NAG GAL BGC 0.534884 0.717391
108 GLC NAG GAL GAL FUC 0.534884 0.717391
109 BGC BGC BGC XYS GAL 0.531646 0.942857
110 BQZ 0.526316 0.909091
111 MAL EDO 0.523077 0.942857
112 U63 0.515625 0.891892
113 BMA MAN MAN MAN 0.514706 1
114 GLA GAL GLC NBU 0.514286 0.846154
115 GLC GLC G6D ACI GLC GLC GLC 0.511628 0.733333
116 GLC GAL NAG GAL FUC FUC 0.511111 0.702128
117 BGC GAL NAG GAL FUC FUC 0.511111 0.702128
118 2M4 0.508197 1
119 BGC BGC BGC FRU 0.507042 0.868421
120 8B7 0.5 0.970588
121 LAT FUC 0.5 0.970588
122 FUC GAL GLC 0.5 0.970588
123 BGC GAL FUC 0.5 0.970588
124 G3I 0.5 0.767442
125 G2I 0.5 0.767442
126 OXZ BGC BGC 0.5 0.6875
127 GLC GAL FUC 0.5 0.970588
128 FUC BGC GAL NAG GAL 0.494382 0.717391
129 MAN MAN BMA MAN 0.493151 1
130 MAN MAN MAN MAN 0.493151 1
131 GAL FUC 0.492308 0.941176
132 GLC GLC DAF BGC 0.488889 0.702128
133 GLC GLC AGL HMC GLC 0.488889 0.702128
134 ACR GLC GLC GLC 0.488889 0.702128
135 AAO 0.488889 0.733333
136 ARE 0.488889 0.733333
137 GLC GLC ACI G6D GLC GLC 0.488889 0.702128
138 BGC BGC BGC XYS BGC XYS GAL 0.488372 0.942857
139 GAL BGC BGC BGC XYS BGC XYS 0.488372 0.942857
140 DAF BGC GLC 0.487805 0.733333
141 DAF GLC GLC 0.487805 0.733333
142 ACI GLD GLC GAL 0.487805 0.733333
143 M5S 0.486486 1
144 GLC GLC XYS 0.486486 0.970588
145 MAN BMA MAN MAN MAN 0.486486 1
146 MAN BMA MAN 0.485714 1
147 GLC BGC BGC XYS BGC XYS XYS 0.481481 0.942857
148 BGC BGC BGC XYS BGC XYS XYS 0.481481 0.942857
149 BGC BGC XYS BGC XYS BGC XYS 0.481481 0.942857
150 LAG 0.48 0.6
151 GLO GLC GLC GLC 0.48 0.970588
152 SOR GLC GLC GLC 0.48 0.970588
153 GLC GAL NAG GAL FUC A2G 0.479167 0.673469
154 A2G GAL NAG FUC GAL GLC 0.479167 0.673469
155 BGC BGC 0.476923 0.914286
156 BMA BMA 0.476923 0.914286
157 GAL NAG GAL BGC 0.47619 0.702128
158 GAL BGC BGC XYS 0.474359 0.942857
159 GAL GAL SO4 0.472222 0.66
160 GLC GLC GLC PO4 SGC GLC 0.47191 0.66
161 NDG GAL 0.471429 0.733333
162 GAL NDG 0.471429 0.733333
163 NLC 0.471429 0.733333
164 NAG NAG BMA MAN 0.471264 0.634615
165 MAN MAN MAN BMA MAN 0.468354 1
166 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.466667 0.942857
167 GAL BGC BGC BGC XYS XYS 0.466667 0.942857
168 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.466667 0.942857
169 GLC BGC BGC XYS BGC XYS XYS GAL 0.466667 0.942857
170 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.466667 0.942857
171 GLC ACI GLD GLC 0.465116 0.733333
172 GLC G6D ADH GLC 0.465116 0.733333
173 GLC G6D ACI GLC 0.465116 0.733333
174 GLC ACI G6D BGC 0.465116 0.733333
175 TXT 0.464286 0.767442
176 GAC 0.464286 0.767442
177 MVP 0.463768 0.733333
178 DEL 0.462687 0.970588
179 NAG GAL NAG 0.4625 0.6875
180 DMU 0.459459 0.785714
181 LMT 0.459459 0.785714
182 LMU 0.459459 0.785714
183 UMQ 0.459459 0.785714
184 GAL BGC NAG GAL 0.45679 0.733333
185 MAN MAN BMA 0.455882 1
186 BMA BMA MAN 0.455882 1
187 RCB 0.455696 0.622642
188 SOR GLC GLC 0.453333 0.970588
189 BGC BGC ZZ1 0.452381 0.767442
190 4MU MAN MAN 0.452381 0.767442
191 FUC BGC GAL 0.452055 0.970588
192 ACR 0.448276 0.733333
193 QPS 0.448276 0.733333
194 4MU BGC BGC BGC BGC 0.447059 0.767442
195 TRE 0.446429 1
196 NAG NAG BMA MAN MAN 0.445652 0.6875
197 GLC ACI GLD GAL 0.444444 0.702128
198 NAG BMA MAN MAN MAN MAN 0.444444 0.733333
199 AC1 GLC AC1 BGC 0.444444 0.702128
200 BGC GLC AC1 GLC GLC GLC AC1 0.444444 0.702128
201 GLC ACI G6D GLC 0.444444 0.702128
202 DAF GLC DAF GLC GLC 0.444444 0.702128
203 QV4 0.444444 0.733333
204 ACI GLD GLC ACI G6D BGC 0.444444 0.702128
205 ACI G6D GLC ACI G6D BGC 0.444444 0.702128
206 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.444444 0.702128
207 GAL NAG MAN 0.443038 0.733333
208 CGC 0.442857 0.941176
209 6UZ 0.441558 0.846154
210 GLO GLC GLC 0.4375 0.942857
211 GLA MBG 0.4375 0.942857
212 4MU BGC BGC 0.435294 0.767442
213 MAN MMA MAN 0.432432 0.942857
214 MGL SGC BGC BGC 0.432099 0.868421
215 BGC BGC SGC MGL 0.432099 0.868421
216 MGL SGC GLC GLC 0.432099 0.868421
217 ACR GLC GLC GLC GLC 0.431818 0.702128
218 ACR GLC 0.431818 0.702128
219 BMA MAN MAN MAN MAN 0.43038 1
220 NPJ 0.43038 0.622642
221 FUC BGC GAL NAG 0.426966 0.717391
222 DAF BGC 0.426829 0.733333
223 DAF GLC 0.426829 0.733333
224 OPM MAN MAN 0.425 0.804878
225 GLA MAN RAM RAM ABE MAN GLA 0.42 0.868421
226 NAG MAN MAN MAN NAG GAL NAG GAL 0.418367 0.673469
227 MAN BMA NAG NAG MAN NAG GAL GAL 0.418367 0.673469
228 GTM BGC BGC 0.417722 0.868421
229 10M 0.417722 0.733333
230 A2G GAL BGC FUC 0.417582 0.717391
231 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.416667 0.733333
232 BGC GAL NAG SIA GAL 0.415929 0.622642
233 SIA GAL NAG GAL GLC 0.415929 0.622642
234 SIA GAL NAG GAL BGC 0.415929 0.622642
235 CM5 0.414634 0.891892
236 DOM 0.411765 0.942857
237 GAL A2G 0.410959 0.733333
238 A2G GAL 0.410959 0.733333
239 8VZ 0.410959 0.673469
240 GAL NGA 0.410959 0.733333
241 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.410526 0.653061
242 MA4 0.409639 0.891892
243 FMO 0.408451 0.868421
244 TM6 0.407407 0.916667
245 BGC SGC BGC SGC BGC SGC BGC SGC 0.407407 0.916667
246 BMA NGT MAN MAN 0.406593 0.66
247 ACG 0.40625 0.695652
248 FUC C4W NAG BMA MAN 0.405941 0.634615
249 LSE 0.405063 0.6875
250 7SA 0.402062 0.702128
251 GLA GAL FUC 0.4 0.970588
252 FUC GLA GLA 0.4 0.970588
253 MAN MAN MAN BMA MAN MAN MAN 0.4 0.942857
254 GLA GLA FUC 0.4 0.970588
255 GAL GAL FUC 0.4 0.970588
256 5QP 0.4 0.885714
257 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.4 0.6875
258 FUC GAL GLA 0.4 0.970588
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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