Receptor
PDB id Resolution Class Description Source Keywords
2VI0 1.51 Å EC: 3.2.1.4 LICHENASE CTLIC26 IN COMPLEX WITH A THIO-OLIGOSACCHARIDE CLOSTRIDIUM THERMOCELLUM CARBOHYDRATE METABOLISM POLYSACCHARIDE DEGRADATION HYDROLASE GLYCOSIDASE CELLULOSE DEGRADATION ENZYME GLYCOSIDE HYDROLASE LICHENASE BETA GLUCANASE GH26 G
Ref.: PROBING THE BETA-1,3:1,4 GLUCANASE, CTLIC26A, WITH A THIO-OLIGOSACCHARIDE AND ENZYME VARIANTS. ORG.BIOMOL.CHEM. V. 6 851 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC BGC A:1284;
Valid;
none;
submit data
342.297 n/a O(C1O...
VAM A:1283;
Valid;
none;
submit data
372.389 C13 H24 O10 S CO[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BVD 1.6 Å EC: 3.2.1.4 HOW FAMILY 26 GLYCOSIDE HYDROLASES ORCHESTRATE CATALYSIS ON DIFFERENT POLYSACCHARIDES. STRUCTURE AND ACTIVITY OF A C LOSTRIDIUM THERMOCELLUM LICHENASE, CTLIC26A CLOSTRIDIUM THERMOCELLUM HYDROLASE LICHENASE BETA-1 4 BETA-1 3 GLUCANASE GLYCOSIDE HYDROLASE FAMILY 26
Ref.: HOW FAMILY 26 GLYCOSIDE HYDROLASES ORCHESTRATE CATALYSIS ON DIFFERENT POLYSACCHARIDES: STRUCTURE AND ACTIVITY OF A CLOSTRIDIUM THERMOCELLUM LICHENASE, CTLIC26A. J.BIOL.CHEM. V. 280 32761 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 2VI0 - VAM C13 H24 O10 S CO[C@H]1[C....
2 2BVD Ki = 1 uM ISX C12 H23 N O8 C1[C@@H]([....
3 2CIP - BGC BGC ZZ1 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 37 families.
1 2VI0 - VAM C13 H24 O10 S CO[C@H]1[C....
2 2BVD Ki = 1 uM ISX C12 H23 N O8 C1[C@@H]([....
3 2CIP - BGC BGC ZZ1 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 27 families.
1 2VI0 - VAM C13 H24 O10 S CO[C@H]1[C....
2 2BVD Ki = 1 uM ISX C12 H23 N O8 C1[C@@H]([....
3 2CIP - BGC BGC ZZ1 n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC BGC; Similar ligands found: 243
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN MAN 1 1
2 BGC BGC 1 1
3 2M4 1 1
4 BMA BMA MAN 0.886364 0.970588
5 MAN MAN BMA 0.808511 1
6 MAN MAN MAN GLC 0.690909 1
7 FUC GAL 0.66 0.941176
8 GAL NAG MAN 0.612903 0.733333
9 MAN NAG GAL 0.612903 0.733333
10 BGC GLC 0.612245 1
11 GLC BGC 0.612245 1
12 B2G 0.612245 1
13 GLA GAL 0.612245 1
14 LAT 0.612245 1
15 GLC GAL 0.612245 1
16 CBK 0.612245 1
17 BGC GAL 0.612245 1
18 MAL MAL 0.612245 0.970588
19 GLA GLA 0.612245 1
20 GAL GLC 0.612245 1
21 BMA GAL 0.612245 1
22 MAB 0.612245 1
23 GAL BGC 0.612245 1
24 CBI 0.612245 1
25 BMA BMA 0.612245 1
26 BGC BMA 0.612245 1
27 LB2 0.612245 1
28 MAN GLC 0.612245 1
29 LBT 0.612245 1
30 N9S 0.612245 1
31 M3M 0.612245 1
32 MAL 0.612245 1
33 TRE 0.595238 1
34 GLA MBG 0.591837 0.942857
35 BGC BGC BGC ASO BGC BGC ASO 0.584906 1
36 GLC BGC BGC BGC BGC BGC BGC 0.584906 1
37 BGC BGC BGC 0.584906 1
38 BGC BGC BGC GLC BGC BGC 0.584906 1
39 BGC BGC BGC BGC BGC 0.584906 1
40 GLC BGC BGC BGC 0.584906 1
41 M6P MAN MAN 0.580645 0.785714
42 BMA MAN MAN 0.571429 1
43 GLA GAL GLC 0.566038 1
44 BGC GLC GLC GLC 0.566038 1
45 GAL GAL GAL 0.566038 1
46 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.566038 1
47 BGC BGC BGC BGC BGC BGC 0.566038 1
48 BMA MAN BMA 0.566038 1
49 GLC BGC BGC BGC BGC 0.566038 1
50 CE6 0.566038 1
51 BGC GLC GLC GLC GLC GLC GLC 0.566038 1
52 MTT 0.566038 1
53 GLC BGC BGC 0.566038 1
54 CEY 0.566038 1
55 MT7 0.566038 1
56 CE5 0.566038 1
57 BMA BMA BMA BMA BMA BMA 0.566038 1
58 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.566038 1
59 BGC BGC BGC GLC 0.566038 1
60 GLC GLC GLC GLC GLC GLC GLC GLC 0.566038 1
61 MLR 0.566038 1
62 BMA BMA BMA 0.566038 1
63 CEX 0.566038 1
64 BGC GLC GLC 0.566038 1
65 CTR 0.566038 1
66 BGC GLC GLC GLC GLC 0.566038 1
67 GLC BGC GLC 0.566038 1
68 CT3 0.566038 1
69 GLC GLC BGC GLC GLC GLC GLC 0.566038 1
70 MAN MAN BMA BMA BMA BMA 0.566038 1
71 CTT 0.566038 1
72 DXI 0.566038 1
73 MAN BMA BMA BMA BMA 0.566038 1
74 GLC GAL GAL 0.566038 1
75 BMA BMA BMA BMA BMA 0.566038 1
76 B4G 0.566038 1
77 MAN BMA BMA 0.566038 1
78 GLC BGC BGC BGC BGC BGC 0.566038 1
79 CE8 0.566038 1
80 GLC GLC GLC GLC GLC GLC GLC 0.566038 1
81 GLC GLC GLC GLC GLC 0.566038 1
82 GLC GLC BGC 0.566038 1
83 LAT GLA 0.56 1
84 MAN BMA BMA BMA BMA BMA 0.553571 0.970588
85 BMA BMA BMA BMA BMA BMA MAN 0.553571 0.970588
86 BGC BGC GLC 0.553571 1
87 MAN NAG 0.551724 0.733333
88 GLA GAL GAL 0.54386 1
89 GLA GAL BGC 0.54386 1
90 GAL GAL FUC 0.542373 0.970588
91 GLA GAL FUC 0.542373 0.970588
92 GLA GLA FUC 0.542373 0.970588
93 FUC GLA GLA 0.542373 0.970588
94 FUC GAL GLA 0.542373 0.970588
95 U63 0.537037 0.891892
96 GAL FUC 0.537037 0.941176
97 RZM 0.528302 0.688889
98 M13 0.528302 0.942857
99 MDM 0.528302 0.942857
100 GAL MBG 0.528302 0.942857
101 DR5 0.528302 0.942857
102 MMA MAN 0.528302 0.942857
103 GLA EGA 0.527273 0.942857
104 DOM 0.518519 0.942857
105 BMA MAN 0.518519 0.914286
106 FMO 0.508772 0.868421
107 A2G GAL 0.508475 0.733333
108 GAL A2G 0.508475 0.733333
109 GAL NGA 0.508475 0.733333
110 BGC BGC BGC BGC BGC BGC BGC BGC 0.508197 1
111 BGC BGC BGC BGC 0.508197 1
112 MAL EDO 0.491228 0.942857
113 GLA MAN ABE 0.484848 0.916667
114 NDG GAL 0.483333 0.733333
115 GAL NDG 0.483333 0.733333
116 NLC 0.483333 0.733333
117 NOJ GLC 0.482759 0.727273
118 AMG 0.478261 0.857143
119 MMA 0.478261 0.857143
120 GYP 0.478261 0.857143
121 MBG 0.478261 0.857143
122 GAL NGA A2G 0.476923 0.673469
123 ABL 0.474576 0.702128
124 MVP 0.474576 0.733333
125 CGC 0.474576 0.941176
126 5QP 0.473684 0.885714
127 FRU GAL 0.473684 0.842105
128 NOY BGC 0.473684 0.75
129 BMA FRU 0.473684 0.842105
130 T6P 0.472727 0.767442
131 GLC GLC GLC GLC GLC GLC 0.46875 1
132 GAL GAL SO4 0.467742 0.702128
133 BMA IFM 0.465517 0.744186
134 MAN MNM 0.465517 0.75
135 IFM BMA 0.465517 0.744186
136 9MR 0.465517 0.744186
137 BGC OXZ 0.465517 0.666667
138 IFM BGC 0.465517 0.744186
139 FUC BGC GAL 0.460317 0.970588
140 G2F BGC BGC BGC BGC BGC 0.460317 0.868421
141 GLA GAL BGC 5VQ 0.459016 0.891892
142 GLC DMJ 0.457627 0.727273
143 MAN DGO 0.448276 0.914286
144 BMA BMA GLA BMA BMA 0.447761 1
145 2GS 0.446809 0.857143
146 GLC GLC XYP 0.446154 1
147 P3M 0.446154 0.767442
148 GAL BGC BGC XYS 0.442857 0.942857
149 GLA GAL NAG 0.441176 0.733333
150 NAG GAL GAL 0.441176 0.733333
151 MAN BMA NAG 0.441176 0.733333
152 MAN MAN MAN MAN 0.439394 1
153 SOR GLC GLC 0.439394 0.970588
154 MAN MAN BMA MAN 0.439394 1
155 MAN 7D1 0.438596 0.888889
156 NAG BMA 0.4375 0.653061
157 GLC GLC GLC GLC 0.4375 1
158 GLA GAL GLC NBU 0.4375 0.846154
159 MAN MAN MAN BMA MAN 0.43662 1
160 8VZ 0.435484 0.673469
161 GAL MGC 0.435484 0.702128
162 GLC GLC GLC BGC 0.432836 1
163 MAN BMA MAN MAN MAN 0.432836 1
164 M5S 0.432836 1
165 MAN 0.431818 0.848485
166 GAL 0.431818 0.848485
167 BMA 0.431818 0.848485
168 ALL 0.431818 0.848485
169 WOO 0.431818 0.848485
170 GXL 0.431818 0.848485
171 GLC 0.431818 0.848485
172 GLA 0.431818 0.848485
173 BGC 0.431818 0.848485
174 GIV 0.431818 0.848485
175 BGC BGC G2F SHG 0.430556 0.846154
176 MLB 0.428571 1
177 BGC GLA 0.428571 1
178 KHO 0.428571 0.888889
179 GLA BGC 0.428571 1
180 MAN BMA 0.428571 1
181 GAL GAL 0.428571 1
182 LAK 0.428571 1
183 GLA GLC 0.428571 1
184 GLA BMA 0.428571 1
185 BMA GLA 0.428571 1
186 SOR GLC GLC GLC 0.426471 0.970588
187 LAG 0.426471 0.6
188 GAL BGC NAG GAL 0.424658 0.733333
189 OXZ BGC BGC 0.424242 0.6875
190 LAT FUC 0.424242 0.970588
191 BGC GAL FUC 0.424242 0.970588
192 FUC GAL GLC 0.424242 0.970588
193 UMQ 0.424242 0.785714
194 GLC GAL FUC 0.424242 0.970588
195 G3I 0.424242 0.767442
196 DMU 0.424242 0.785714
197 LMU 0.424242 0.785714
198 FUC LAT 0.424242 0.970588
199 LMT 0.424242 0.785714
200 G2I 0.424242 0.767442
201 BTU 0.423729 0.842105
202 TUR 0.423729 0.842105
203 LAT NAG GAL 0.418919 0.733333
204 BGC GAL NAG GAL 0.418919 0.733333
205 GAL NAG GAL BGC 0.418919 0.733333
206 BGC GLA GAL FUC 0.416667 0.970588
207 ISX 0.416667 0.761905
208 MAN MMA MAN 0.415385 0.942857
209 NPJ 0.414286 0.622642
210 GLC GLC GLC 0.413793 1
211 MAN MAN MAN 0.413793 1
212 GLC GLC GLC GLC GLC BGC 0.413793 1
213 GLC GLC GLC GLC BGC 0.413793 1
214 NAG GAL GAL NAG GAL 0.413333 0.6875
215 GLC GLC XYS 0.411765 0.970588
216 G1P 0.411765 0.697674
217 ALX 0.411765 0.697674
218 GL1 0.411765 0.697674
219 BNX 0.411765 0.697674
220 M1P 0.411765 0.697674
221 XGP 0.411765 0.697674
222 56N 0.410714 0.833333
223 MAN IFM 0.409836 0.761905
224 GLC IFM 0.409836 0.761905
225 FUC NDG GAL 0.408451 0.717391
226 OPM MAN MAN 0.408451 0.804878
227 GAL NDG FUC 0.408451 0.717391
228 FUC NAG GAL 0.408451 0.717391
229 GAL NAG FUC 0.408451 0.717391
230 GLC GAL NAG GAL 0.407895 0.733333
231 LSE 0.405797 0.6875
232 6UZ 0.405797 0.846154
233 GLC 7LQ 0.403226 0.885714
234 GAL NGT 0.402985 0.66
235 BMA MVL 0.402985 0.6
236 MVL BMA 0.402985 0.6
237 IDC 0.402985 0.6
238 NGT GAL 0.402985 0.66
239 RCB 0.402778 0.622642
240 GLO GLC GLC 0.402778 0.942857
241 GTM BGC BGC 0.4 0.868421
242 GLC GLC BGC XYS BGC XYS 0.4 0.942857
243 10M 0.4 0.733333
Ligand no: 2; Ligand: VAM; Similar ligands found: 92
No: Ligand ECFP6 Tc MDL keys Tc
1 VAM 1 1
2 MMA MAN 0.660377 0.921053
3 DR5 0.660377 0.921053
4 MA3 0.625 0.921053
5 BGC BGC SGC MGL 0.493151 1
6 MGL SGC GLC GLC 0.493151 1
7 BGC SGC BGC SGC BGC SGC BGC SGC SGC 0.486486 0.947368
8 SGC BGC SGC GS1 0.48 0.947368
9 GLC SGC SGC MGL 0.472973 1
10 MBG A2G 0.470588 0.7
11 A2G MBG 0.470588 0.7
12 GLA EGA 0.467742 0.871795
13 LAT GLA 0.465517 0.868421
14 GTM BGC BGC 0.438356 1
15 GLF B8D 0.4375 0.767442
16 GTM BGC BGC GDA 0.435897 0.8
17 GLA GAL BGC 5VQ 0.432836 0.829268
18 BMA BMA BMA 0.428571 0.868421
19 CE8 0.428571 0.868421
20 MLR 0.428571 0.868421
21 MAN BMA BMA 0.428571 0.868421
22 GLC GLC GLC GLC GLC 0.428571 0.868421
23 BGC GLC GLC GLC 0.428571 0.868421
24 BGC BGC BGC GLC 0.428571 0.868421
25 CTR 0.428571 0.868421
26 BGC GLC GLC GLC GLC 0.428571 0.868421
27 MAN MAN BMA BMA BMA BMA 0.428571 0.868421
28 GLC GAL GAL 0.428571 0.868421
29 BGC BGC BGC BGC BGC BGC 0.428571 0.868421
30 MAN BMA BMA BMA BMA 0.428571 0.868421
31 GLA GAL GLC 0.428571 0.868421
32 GLC BGC BGC BGC BGC BGC 0.428571 0.868421
33 DXI 0.428571 0.868421
34 CTT 0.428571 0.868421
35 CE5 0.428571 0.868421
36 BGC GLC GLC 0.428571 0.868421
37 CEY 0.428571 0.868421
38 GLC GLC BGC GLC GLC GLC GLC 0.428571 0.868421
39 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.428571 0.868421
40 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.428571 0.868421
41 B4G 0.428571 0.868421
42 MTT 0.428571 0.868421
43 GAL GAL GAL 0.428571 0.868421
44 BMA BMA BMA BMA BMA BMA 0.428571 0.868421
45 GLC GLC GLC GLC GLC GLC GLC 0.428571 0.868421
46 GLC BGC BGC BGC BGC 0.428571 0.868421
47 GLC GLC BGC 0.428571 0.868421
48 MT7 0.428571 0.868421
49 CE6 0.428571 0.868421
50 GLC BGC GLC 0.428571 0.868421
51 GLC BGC BGC 0.428571 0.868421
52 BGC GLC GLC GLC GLC GLC GLC 0.428571 0.868421
53 BMA MAN BMA 0.428571 0.868421
54 BMA BMA BMA BMA BMA 0.428571 0.868421
55 CEX 0.428571 0.868421
56 CT3 0.428571 0.868421
57 GLC GLC GLC GLC GLC GLC GLC GLC 0.428571 0.868421
58 GLA MBG 0.416667 0.921053
59 MAL EDO 0.415385 0.825
60 MMA 0.415094 0.842105
61 GYP 0.415094 0.842105
62 MBG 0.415094 0.842105
63 AMG 0.415094 0.842105
64 GLA GAL GLC NBU 0.414286 0.790698
65 N9S 0.409836 0.868421
66 CBK 0.409836 0.868421
67 GAL BGC 0.409836 0.868421
68 BGC GLC 0.409836 0.868421
69 BMA GAL 0.409836 0.868421
70 LAT 0.409836 0.868421
71 MAL MAL 0.409836 0.846154
72 GLC BGC 0.409836 0.868421
73 GAL GLC 0.409836 0.868421
74 MAB 0.409836 0.868421
75 GLC GAL 0.409836 0.868421
76 GLA GLA 0.409836 0.868421
77 MAL 0.409836 0.868421
78 BMA BMA 0.409836 0.868421
79 CBI 0.409836 0.868421
80 BGC GAL 0.409836 0.868421
81 BGC BMA 0.409836 0.868421
82 GLA GAL 0.409836 0.868421
83 B2G 0.409836 0.868421
84 LBT 0.409836 0.868421
85 BMA BMA BMA BMA BMA BMA MAN 0.402985 0.846154
86 MAN BMA BMA BMA BMA BMA 0.402985 0.846154
87 BGC BGC GLC 0.402985 0.868421
88 DMU 0.402778 0.73913
89 UMQ 0.402778 0.73913
90 LMT 0.402778 0.73913
91 LMU 0.402778 0.73913
92 GLC GLC XYP 0.402778 0.868421
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BVD; Ligand: ISX; Similar sites found: 9
This union binding pocket(no: 1) in the query (biounit: 2bvd.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OBF F83 0.01212 0.4052 2.82686
2 5A6M XYP XYP 0.01576 0.40505 4.24028
3 2E40 LGC 0.03056 0.40293 5.30035
4 5MGD GLC GAL GAL 0.0009258 0.43781 5.65371
5 5H4R CTT 0.01749 0.40668 6.31313
6 5GNX BGC 0.02835 0.40578 7.42049
7 3OGV PTQ 0.001989 0.43933 9.54064
8 4CD5 BMA MVL 0.0004508 0.43452 16.2544
9 1NC4 DOF 0.02147 0.40858 19.9095
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