Receptor
PDB id Resolution Class Description Source Keywords
3RX5 1.99 Å EC: 3.2.1.4 STRUCTURE OF AACEL9A IN COMPLEX WITH CELLOTRIOSE-LIKE ISOFAG ALICYCLOBACILLUS ACIDOCALDARIUS SUBSP.ACIDOCALDARIUS GH9 FAMILY FOLD ENDOGLUCANASE HYDROLASE-HYDROLASE INHIBITO
Ref.: A FORTUITOUS BINDING OF INHIBITORS-DERIVED ISOFAGOM INVERTING GH9 BETA-GLYCOSIDASE ORG.BIOMOL.CHEM. V. 9 5945 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:538;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
G2I A:604;
 Valid;
 none;
 submit data
471.454 C18 H33 N O13 C1[C@...
ZN A:539;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
BGC BGC B:1;
 Valid;
 none;
 submit data
326.298 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RX5 1.99 Å EC: 3.2.1.4 STRUCTURE OF AACEL9A IN COMPLEX WITH CELLOTRIOSE-LIKE ISOFAG ALICYCLOBACILLUS ACIDOCALDARIUS SUBSP.ACIDOCALDARIUS GH9 FAMILY FOLD ENDOGLUCANASE HYDROLASE-HYDROLASE INHIBITO
Ref.: A FORTUITOUS BINDING OF INHIBITORS-DERIVED ISOFAGOM INVERTING GH9 BETA-GLYCOSIDASE ORG.BIOMOL.CHEM. V. 9 5945 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 40 families.
1 3RX7 - G3I C24 H43 N O18 C1[C@@H]([....
2 3RX5 - G2I C18 H33 N O13 C1[C@@H]([....
3 3H3K - GLC 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 38 families.
1 3RX7 - G3I C24 H43 N O18 C1[C@@H]([....
2 3RX5 - G2I C18 H33 N O13 C1[C@@H]([....
3 3H3K - GLC 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 29 families.
1 3RX7 - G3I C24 H43 N O18 C1[C@@H]([....
2 3RX5 - G2I C18 H33 N O13 C1[C@@H]([....
3 3H3K - GLC BGC BGC BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G2I; Similar ligands found: 147
No: Ligand ECFP6 Tc MDL keys Tc
1 G3I 1 1
2 G2I 1 1
3 9MR 0.836364 0.976744
4 LAT GLA 0.62069 0.767442
5 OXZ BGC BGC 0.594203 0.857143
6 DXI 0.571429 0.767442
7 B4G 0.571429 0.767442
8 MAN BMA BMA BMA BMA BMA 0.571429 0.767442
9 CT3 0.571429 0.767442
10 GLC GAL GAL 0.571429 0.767442
11 MAN MAN BMA BMA BMA BMA 0.571429 0.767442
12 BGC BGC GLC 0.571429 0.767442
13 CTT 0.571429 0.767442
14 BMA MAN BMA 0.571429 0.767442
15 CE6 0.571429 0.767442
16 BMA BMA BMA BMA BMA 0.571429 0.767442
17 BGC GLC GLC GLC GLC GLC GLC 0.571429 0.767442
18 MT7 0.571429 0.767442
19 MLR 0.571429 0.767442
20 BGC BGC BGC BGC 0.571429 0.767442
21 GLC BGC BGC BGC BGC 0.571429 0.767442
22 BGC BGC BGC 0.571429 0.767442
23 CE8 0.571429 0.767442
24 GLC BGC BGC BGC BGC BGC 0.571429 0.767442
25 BMA BMA BMA BMA BMA BMA 0.571429 0.767442
26 BGC GLC GLC GLC 0.571429 0.767442
27 BGC GLC GLC 0.571429 0.767442
28 BGC BGC BGC GLC 0.571429 0.767442
29 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.571429 0.767442
30 GAL GAL GAL 0.571429 0.767442
31 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.571429 0.767442
32 CTR 0.571429 0.767442
33 GLC BGC GLC 0.571429 0.767442
34 BMA BMA BMA 0.571429 0.767442
35 GLA GAL BGC 0.571429 0.767442
36 MAN BMA BMA 0.571429 0.767442
37 CEY 0.571429 0.767442
38 MTT 0.571429 0.767442
39 GLC BGC BGC BGC 0.571429 0.767442
40 GLC BGC BGC 0.571429 0.767442
41 CE5 0.571429 0.767442
42 GLA GAL GLC 0.571429 0.767442
43 CEX 0.571429 0.767442
44 GLC GLC GLC GLC GLC 0.571429 0.767442
45 BGC GLC GLC GLC GLC 0.571429 0.767442
46 MAN BMA BMA BMA BMA 0.571429 0.767442
47 MMA MAN 0.539683 0.733333
48 DR5 0.539683 0.733333
49 ISX 0.530303 0.953488
50 GLA GAL BGC 5VQ 0.521739 0.702128
51 G2F BGC BGC BGC BGC BGC 0.521127 0.6875
52 GLA GAL GLC NBU 0.521127 0.673469
53 GLA EGA 0.515152 0.733333
54 B2G 0.507937 0.767442
55 BGC BMA 0.507937 0.767442
56 MAL 0.507937 0.767442
57 MAB 0.507937 0.767442
58 CBK 0.507937 0.767442
59 LBT 0.507937 0.767442
60 LAT 0.507937 0.767442
61 BMA BMA 0.507937 0.767442
62 N9S 0.507937 0.767442
63 BGC GAL 0.507937 0.767442
64 BMA GAL 0.507937 0.767442
65 CBI 0.507937 0.767442
66 GLC GAL 0.507937 0.767442
67 GAL BGC 0.507937 0.767442
68 MAL EDO 0.507463 0.772727
69 GLC GLC XYP 0.506849 0.767442
70 LAG 0.506667 0.689655
71 BGC BGC BGC BGC BGC BGC BGC BGC 0.5 0.767442
72 GLC GLC XYS 0.493333 0.75
73 BGC BGC BGC FRU 0.493151 0.76087
74 IFM BMA 0.485294 0.933333
75 BMA IFM 0.485294 0.933333
76 IFM BGC 0.485294 0.933333
77 MVP 0.471429 0.660377
78 BMA BMA BMA GLA BMA 0.467532 0.767442
79 SOR GLC GLC GLC 0.467532 0.790698
80 BMA BMA GLA BMA BMA 0.467532 0.767442
81 GLO GLC GLC GLC 0.467532 0.790698
82 BGC OXZ 0.463768 0.836735
83 BGC BGC 0.462687 0.75
84 BQZ 0.459016 0.697674
85 GLC GLC GLC BGC 0.454545 0.767442
86 5QP 0.449275 0.727273
87 LMU 0.447368 0.666667
88 LMT 0.447368 0.666667
89 DMU 0.447368 0.666667
90 UMQ 0.447368 0.666667
91 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.447059 0.813953
92 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.447059 0.813953
93 BGC BGC BGC XYS BGC BGC 0.447059 0.813953
94 GLA GAL GAL 0.444444 0.767442
95 SOR GLC GLC 0.441558 0.790698
96 DOM 0.441176 0.813953
97 GLC BGC 0.439394 0.767442
98 M3M 0.439394 0.767442
99 GLA GAL 0.439394 0.767442
100 NGR 0.439394 0.767442
101 GLC GLC 0.439394 0.767442
102 MAN GLC 0.439394 0.767442
103 GLA GLA 0.439394 0.767442
104 LB2 0.439394 0.767442
105 MGL SGC GLC GLC 0.439024 0.6875
106 MGL SGC BGC BGC 0.439024 0.6875
107 BGC BGC SGC MGL 0.439024 0.6875
108 MAN MNM 0.43662 0.8
109 U63 0.434783 0.702128
110 TRE 0.431034 0.767442
111 6UZ 0.43038 0.708333
112 GTM BGC BGC 0.425 0.6875
113 BMA MAN 0.424242 0.767442
114 GLA MBG 0.424242 0.733333
115 2M4 0.424242 0.767442
116 BGC GLC 0.424242 0.767442
117 CM5 0.421687 0.73913
118 BMA BMA BMA BMA 0.421053 0.727273
119 NGA GAL BGC 0.419753 0.76
120 GLC GLC G6D ACI GLC GLC GLC 0.419355 0.795918
121 MA4 0.416667 0.73913
122 NOY BGC 0.416667 0.8
123 BGC BGC XYS BGC 0.416667 0.813953
124 BMA BMA MAN GLA GLA 0.415584 0.767442
125 GAL FUC 0.414286 0.727273
126 BGC BGC BGC XYS GAL 0.413793 0.813953
127 GAL BGC NAG GAL 0.411765 0.76
128 ABL 0.410959 0.8
129 GLO GLC GLC 0.409639 0.772727
130 ABD 0.409091 0.77551
131 GLC BGC BGC BGC BGC BGC BGC 0.408451 0.767442
132 GLC GLC BGC 0.408451 0.767442
133 GLC GLC GLC GLC 0.408451 0.767442
134 GLC GLC GLC 0.408451 0.767442
135 BGC BGC BGC GLC BGC BGC 0.408451 0.767442
136 BGC BGC BGC BGC BGC BGC 0.408451 0.767442
137 10M 0.407407 0.62963
138 RZM 0.405797 0.829787
139 GDQ GLC 0.405405 0.764706
140 4MU BGC BGC BGC BGC 0.404494 0.622642
141 TXT 0.404494 0.829787
142 GAC 0.404494 0.829787
143 GAL NGA GLA BGC GAL 0.404494 0.76
144 GAL NDG 0.4 0.76
145 NLC 0.4 0.76
146 8VZ 0.4 0.703704
147 BMA MAN MAN MAN 0.4 0.767442
Ligand no: 2; Ligand: BGC BGC; Similar ligands found: 226
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC 1 1
2 AGL GLC 0.607143 0.772727
3 GAL NAG GAL BGC 0.605634 0.723404
4 GAL BGC BGC XYS 0.590909 0.916667
5 G2F BGC BGC BGC BGC BGC 0.57377 0.846154
6 NAG BMA 0.57377 0.708333
7 BGC BGC XYS BGC XYS GAL 0.573333 0.944444
8 N9S 0.566038 0.914286
9 GLC GAL 0.566038 0.914286
10 BMA BMA 0.566038 0.914286
11 GAL BGC 0.566038 0.914286
12 B2G 0.566038 0.914286
13 CBK 0.566038 0.914286
14 BMA GAL 0.566038 0.914286
15 LAT 0.566038 0.914286
16 CBI 0.566038 0.914286
17 BGC GAL 0.566038 0.914286
18 MAB 0.566038 0.914286
19 MAL 0.566038 0.914286
20 BGC BMA 0.566038 0.914286
21 LBT 0.566038 0.914286
22 LAT GLA 0.54717 0.914286
23 TRE 0.543478 0.914286
24 BGC BGC BGC XYS GAL 0.541667 0.916667
25 BQZ 0.54 0.882353
26 M3M 0.537037 0.914286
27 GLC BGC 0.537037 0.914286
28 GLA GLA 0.537037 0.914286
29 LB2 0.537037 0.914286
30 MAN GLC 0.537037 0.914286
31 NGR 0.537037 0.914286
32 GLA GAL 0.537037 0.914286
33 GLC GLC 0.537037 0.914286
34 KHO 0.527273 0.864865
35 GLC BGC BGC BGC 0.526316 0.914286
36 CE6 0.526316 0.914286
37 GLC BGC BGC BGC BGC BGC 0.526316 0.914286
38 BGC GLC GLC GLC GLC GLC GLC 0.526316 0.914286
39 CE8 0.526316 0.914286
40 MAN BMA BMA BMA BMA 0.526316 0.914286
41 BMA BMA BMA BMA BMA 0.526316 0.914286
42 BGC BGC BGC BGC 0.526316 0.914286
43 BMA BMA BMA BMA BMA BMA 0.526316 0.914286
44 GLC GAL GAL 0.526316 0.914286
45 CTT 0.526316 0.914286
46 U63 0.526316 0.820513
47 GLC BGC BGC BGC BGC 0.526316 0.914286
48 CT3 0.526316 0.914286
49 BGC GLC GLC 0.526316 0.914286
50 BGC BGC BGC 0.526316 0.914286
51 DXI 0.526316 0.914286
52 MT7 0.526316 0.914286
53 BGC GLC GLC GLC GLC 0.526316 0.914286
54 BMA MAN BMA 0.526316 0.914286
55 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.526316 0.914286
56 MLR 0.526316 0.914286
57 GLC BGC BGC 0.526316 0.914286
58 GAL GAL GAL 0.526316 0.914286
59 GLC GLC GLC GLC GLC 0.526316 0.914286
60 MAN MAN BMA BMA BMA BMA 0.526316 0.914286
61 MAN BMA BMA BMA BMA BMA 0.526316 0.914286
62 CE5 0.526316 0.914286
63 GLA GAL GLC 0.526316 0.914286
64 B4G 0.526316 0.914286
65 BGC GLC GLC GLC 0.526316 0.914286
66 MTT 0.526316 0.914286
67 CEY 0.526316 0.914286
68 GLC BGC GLC 0.526316 0.914286
69 BMA BMA BMA 0.526316 0.914286
70 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.526316 0.914286
71 GLA GAL BGC 0.526316 0.914286
72 CTR 0.526316 0.914286
73 MAN BMA BMA 0.526316 0.914286
74 BGC BGC GLC 0.526316 0.914286
75 BGC BGC BGC GLC 0.526316 0.914286
76 CEX 0.526316 0.914286
77 NOJ GLC 0.525424 0.755556
78 BGC GLC 0.518519 0.914286
79 BMA MAN 0.518519 0.914286
80 2M4 0.518519 0.914286
81 DR5 0.517857 0.864865
82 RZM 0.517857 0.711111
83 MMA MAN 0.517857 0.864865
84 GLC BGC BGC BGC BGC BGC BGC 0.517241 0.914286
85 GLC GLC BGC 0.517241 0.914286
86 GLC GLC GLC 0.517241 0.914286
87 BGC BGC BGC GLC BGC BGC 0.517241 0.914286
88 BGC BGC BGC BGC BGC BGC 0.517241 0.914286
89 5QP 0.517241 0.970588
90 GLC GLC GLC GLC 0.517241 0.914286
91 DOM 0.508772 0.916667
92 IFM BGC 0.508475 0.733333
93 IFM BMA 0.508475 0.733333
94 MAL EDO 0.508475 0.916667
95 BMA IFM 0.508475 0.733333
96 GLA GAL GAL 0.508197 0.914286
97 QPU 0.507246 0.790698
98 BGC BGC XYS XYS GAL 0.506494 0.916667
99 GLC DMJ 0.5 0.755556
100 BGC BGC BGC XYS BGC BGC 0.5 0.916667
101 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.5 0.916667
102 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.5 0.916667
103 A2G GAL 0.5 0.708333
104 GAL BGC BGC BGC XYS BGC XYS 0.493671 0.916667
105 BGC BGC BGC XYS BGC XYS GAL 0.493671 0.916667
106 BMA BMA MAN GLA GLA 0.492308 0.914286
107 GLA EGA 0.491525 0.864865
108 GAL MBG 0.491228 0.864865
109 MAN MMA 0.491228 0.864865
110 M13 0.491228 0.864865
111 MDM 0.491228 0.864865
112 GLA MBG 0.490909 0.864865
113 GLC GLC XYP 0.484848 0.914286
114 9MR 0.483333 0.767442
115 BGC OXZ 0.483333 0.6875
116 BGC BGC XYS BGC XYS XYS GAL 0.481481 0.916667
117 GAL NAG GAL 0.479452 0.723404
118 BGC BGC BGC BGC BGC BGC BGC BGC 0.476923 0.914286
119 GAL NDG 0.47619 0.680851
120 NLC 0.47619 0.680851
121 NOY BGC 0.47541 0.653061
122 FMO 0.47541 0.8
123 MAN MNM 0.47541 0.653061
124 GAL FUC 0.474576 0.861111
125 NAG NAG BMA 0.472973 0.653846
126 NAG NDG BMA 0.472973 0.653846
127 GLC BGC BGC XYS BGC XYS XYS GAL 0.46988 0.916667
128 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.46988 0.916667
129 GAL XYS XYS BGC BGC XYS BGC BGC 0.46988 0.916667
130 GAL XYS BGC BGC XYS XYS BGC GAL BGC 0.46988 0.916667
131 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.46988 0.916667
132 GAL BGC BGC BGC XYS XYS 0.46988 0.916667
133 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.46988 0.916667
134 XYS BGC GAL BGC BGC BGC XYS GAL XYS 0.46988 0.916667
135 XYS GAL GLC BGC BGC XYS BGC XYS 0.46988 0.916667
136 MVP 0.467742 0.717391
137 ABL 0.467742 0.6875
138 CGC 0.467742 0.861111
139 G3I 0.462687 0.75
140 OXZ BGC BGC 0.462687 0.673469
141 G2I 0.462687 0.75
142 MAN G63 0.460317 0.708333
143 MAN MAN BMA 0.459016 0.914286
144 BMA BMA MAN 0.459016 0.914286
145 XYS BGC BGC XYS BGC XYS BGC GAL XYS BGC BGC 0.458824 0.916667
146 MAN 7D1 0.457627 0.916667
147 AHR XYS XYS 0.455882 0.891892
148 FUC GLC BGC GAL 0.454545 0.888889
149 FUC BGC GAL 0.454545 0.888889
150 GLC BDF 0.453125 0.944444
151 8VZ 0.453125 0.627451
152 BMA MAN MAN MAN 0.453125 0.914286
153 GLA GAL BGC 5VQ 0.453125 0.820513
154 BGC BGC BGC BGC BGC BGC BGC 0.451613 0.914286
155 BGC BGC BGC BGC BGC 0.451613 0.914286
156 GLC GLC XYS 0.449275 0.888889
157 BGC BGC BGC XYS BGC XYS XYS 0.447368 0.916667
158 BGC BGC XYS BGC XYS BGC XYS 0.447368 0.916667
159 XYS BGC BGC XYS BGC BGC XYS 0.447368 0.916667
160 XYS BGC BGC XYS BGC XYS BGC 0.447368 0.916667
161 GLC BGC BGC XYS BGC XYS XYS 0.447368 0.916667
162 MAN MAN MAN 0.446154 0.914286
163 MAN BMA MAN 0.446154 0.914286
164 BGC BGC XYS BGC 0.445946 0.916667
165 LSE 0.442857 0.64
166 BMA BMA BMA GLA BMA 0.442857 0.914286
167 BMA BMA GLA BMA BMA 0.442857 0.914286
168 W9T 0.442623 0.820513
169 FRU GAL 0.442623 0.820513
170 BMA FRU 0.442623 0.820513
171 FUC GLA GLA 0.439394 0.888889
172 GAL GAL FUC 0.439394 0.888889
173 GLA GLA FUC 0.439394 0.888889
174 FUC GAL GLA 0.439394 0.888889
175 GLA GAL FUC 0.439394 0.888889
176 NAG NAG BMA MAN 0.439024 0.653846
177 AHR XYP XYP XYP 0.438356 0.891892
178 GDQ GLC 0.4375 0.6875
179 MAN BMA NAG 0.43662 0.680851
180 GLA GAL NAG 0.43662 0.680851
181 GLA MMA ABE 0.43662 0.846154
182 XYS GAL FUC 0.43662 0.916667
183 GLA MAN ABE 0.43662 0.891892
184 GLA GAL GLC NBU 0.432836 0.780488
185 GAL GAL SO4 0.432836 0.615385
186 GAL NAG 0.430769 0.680851
187 GAL NGA 0.430769 0.680851
188 GAL A2G 0.430769 0.680851
189 NAG GAL 0.430769 0.680851
190 GAL MGC 0.430769 0.653061
191 GLC IFM 0.428571 0.711111
192 MAN IFM 0.428571 0.711111
193 MAN MAN MAN GLC 0.426471 0.914286
194 BGC BGC BGC FRU 0.426471 0.846154
195 UMQ 0.42029 0.767442
196 LMU 0.42029 0.767442
197 DMU 0.42029 0.767442
198 LMT 0.42029 0.767442
199 MAN DGO 0.419355 0.888889
200 10M 0.416667 0.717391
201 T6P 0.416667 0.711111
202 SOR GLC GLC 0.414286 0.942857
203 CM5 0.413333 0.868421
204 BGC GLA GAL FUC 0.413333 0.888889
205 ISX 0.412698 0.744186
206 GYP 0.411765 0.833333
207 AMG 0.411765 0.833333
208 MMA 0.411765 0.833333
209 MBG 0.411765 0.833333
210 NAG GAL GAL NAG GAL 0.410256 0.64
211 FUC NAG GLA GAL 0.409639 0.6875
212 GLC GLC GLC BGC 0.408451 0.914286
213 GAL NOK 0.408451 0.62963
214 M5S 0.408451 0.914286
215 MAN BMA MAN MAN MAN 0.408451 0.914286
216 EBG 0.40678 0.864865
217 GAL NAG MAN 0.405405 0.680851
218 AHR XYS XYP XYP XYP 0.405405 0.891892
219 XYT 0.402985 0.711111
220 GLO GLC GLC GLC 0.402778 0.942857
221 SOR GLC GLC GLC 0.402778 0.942857
222 6UZ 0.402778 0.825
223 GAL BGC NAG GAL 0.402597 0.680851
224 GLC 7LQ 0.4 0.861111
225 3CU GLC 0.4 0.634615
226 P3M 0.4 0.711111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RX5; Ligand: G2I; 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: 3rx5.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3RX5; Ligand: CBI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3rx5.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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