Receptor
PDB id Resolution Class Description Source Keywords
1VB9 2.2 Å EC: 3.2.1.135 CRYSTAL STRUCTURE OF THERMOACTINOMYCES VULGARIS R-47 ALPHA- AMYLASE II (TVA II) COMPLEXED WITH TRANSGLYCOSYLATED P RODUCT THERMOACTINOMYCES VULGARIS (BETA/ALPHA)8 BARREL GH FAMILY 13 HYDROLASE
Ref.: THE CRYSTAL STRUCTURE OF THERMOACTINOMYCES VULGARIS R-47 ALPHA-AMYLASE II (TVA II) COMPLEXED WITH TRANSGLYCOSYLATED PRODUCT EUR.J.BIOCHEM. V. 271 2530 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:601;
B:602;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
GLC GLC GLC GLC GLC GLC A:701;
B:701;
Valid;
Valid;
none;
none;
submit data
990.861 n/a O(C1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1VB9 2.2 Å EC: 3.2.1.135 CRYSTAL STRUCTURE OF THERMOACTINOMYCES VULGARIS R-47 ALPHA- AMYLASE II (TVA II) COMPLEXED WITH TRANSGLYCOSYLATED P RODUCT THERMOACTINOMYCES VULGARIS (BETA/ALPHA)8 BARREL GH FAMILY 13 HYDROLASE
Ref.: THE CRYSTAL STRUCTURE OF THERMOACTINOMYCES VULGARIS R-47 ALPHA-AMYLASE II (TVA II) COMPLEXED WITH TRANSGLYCOSYLATED PRODUCT EUR.J.BIOCHEM. V. 271 2530 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1VB9 - GLC GLC GLC GLC GLC GLC n/a n/a
2 2D2O - GLC GLC GLC GLC GLC GLC n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1VB9 - GLC GLC GLC GLC GLC GLC n/a n/a
2 2D2O - GLC GLC GLC GLC GLC GLC 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 1 families.
1 1J0I - GLC GLC GLC n/a n/a
2 1VB9 - GLC GLC GLC GLC GLC GLC n/a n/a
3 2D2O - GLC GLC GLC GLC GLC GLC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLC GLC GLC GLC GLC GLC; Similar ligands found: 243
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC GLC GLC GLC GLC 1 1
2 GLC GLC GLC BGC 0.777778 1
3 BMA BMA GLA BMA BMA 0.712121 1
4 BMA BMA BMA BMA BMA BMA MAN 0.688525 0.970588
5 MAN BMA BMA BMA BMA BMA 0.688525 0.970588
6 BMA GLA 0.684211 1
7 GLA GLC 0.684211 1
8 GLA BMA 0.684211 1
9 MLB 0.684211 1
10 LAK 0.684211 1
11 GAL GAL 0.684211 1
12 MAN BMA 0.684211 1
13 GLA BGC 0.684211 1
14 BGC GLA 0.684211 1
15 GLA GAL GLC 0.677966 1
16 B4G 0.677966 1
17 GLC GLC GLC GLC GLC 0.677966 1
18 BGC GLC GLC GLC GLC GLC GLC 0.677966 1
19 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.677966 1
20 BMA MAN BMA 0.677966 1
21 MAN BMA BMA 0.677966 1
22 MTT 0.677966 1
23 DXI 0.677966 1
24 BMA BMA BMA BMA BMA BMA 0.677966 1
25 BMA BMA BMA 0.677966 1
26 GLC BGC BGC BGC BGC BGC 0.677966 1
27 BGC GLC GLC GLC 0.677966 1
28 GAL GAL GAL 0.677966 1
29 BGC GLC GLC 0.677966 1
30 CE5 0.677966 1
31 CE6 0.677966 1
32 BGC BGC BGC BGC BGC BGC 0.677966 1
33 GLC GLC GLC GLC GLC GLC GLC 0.677966 1
34 BGC BGC BGC GLC 0.677966 1
35 CTR 0.677966 1
36 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.677966 1
37 CTT 0.677966 1
38 CT3 0.677966 1
39 GLC GLC BGC GLC GLC GLC GLC 0.677966 1
40 BGC GLC GLC GLC GLC 0.677966 1
41 CE8 0.677966 1
42 MT7 0.677966 1
43 GLC GAL GAL 0.677966 1
44 MLR 0.677966 1
45 GLC GLC GLC GLC GLC GLC GLC GLC 0.677966 1
46 MAN BMA BMA BMA BMA 0.677966 1
47 GLC BGC GLC 0.677966 1
48 GLC BGC BGC 0.677966 1
49 CEY 0.677966 1
50 GLC BGC BGC BGC BGC 0.677966 1
51 CEX 0.677966 1
52 GLC GLC BGC 0.677966 1
53 MAN MAN BMA BMA BMA BMA 0.677966 1
54 BMA BMA BMA BMA BMA 0.677966 1
55 GLC GLC GLC GLC GLC BGC 0.661017 1
56 GLC GLC GLC GLC BGC 0.661017 1
57 MAN MAN MAN 0.661017 1
58 GLC GLC GLC 0.661017 1
59 MAN MAN MAN MAN 0.656716 1
60 MAN MAN BMA MAN 0.656716 1
61 GLA EGA 0.639344 0.942857
62 GAL BGC NAG GAL 0.621622 0.733333
63 LAT GLA 0.62069 1
64 GLA GAL BGC 5VQ 0.615385 0.891892
65 GLC GLC GLC GLC 0.61194 1
66 LAT 0.610169 1
67 N9S 0.610169 1
68 LBT 0.610169 1
69 CBI 0.610169 1
70 BGC GAL 0.610169 1
71 GLA GLA 0.610169 1
72 MAL 0.610169 1
73 GAL GLC 0.610169 1
74 GLC BGC 0.610169 1
75 GAL BGC 0.610169 1
76 MAB 0.610169 1
77 BMA GAL 0.610169 1
78 BMA BMA 0.610169 1
79 CBK 0.610169 1
80 GLA GAL 0.610169 1
81 MAL MAL 0.610169 0.970588
82 GLC GAL 0.610169 1
83 BGC GLC 0.610169 1
84 BGC BMA 0.610169 1
85 B2G 0.610169 1
86 BGC BGC GLC 0.609375 1
87 MAL EDO 0.603175 0.942857
88 6SA 0.597826 0.733333
89 MAN MAN MAN BMA MAN 0.594595 1
90 BGC BGC BGC BGC BGC BGC BGC BGC 0.588235 1
91 BGC BGC BGC BGC 0.588235 1
92 GLA GAL GLC NBU 0.588235 0.846154
93 BGC BGC XYS BGC 0.586667 0.942857
94 M5S 0.577465 1
95 MAN BMA MAN MAN MAN 0.577465 1
96 BGC BGC BGC XYS BGC BGC 0.576923 0.942857
97 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.576923 0.942857
98 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.576923 0.942857
99 GLC GLC BGC XYS BGC XYS 0.551282 0.942857
100 GLC BGC BGC BGC XYS BGC XYS XYS 0.548781 0.916667
101 IAB 0.544444 0.733333
102 FUB AHR 0.542373 0.857143
103 AHR AHR 0.542373 0.857143
104 AHR AHR AHR 0.540984 0.857143
105 FUB AHR AHR 0.540984 0.857143
106 DR5 0.539683 0.942857
107 MMA MAN 0.539683 0.942857
108 GLA GAL GAL 0.529412 1
109 GLA GAL BGC 0.529412 1
110 GLC GLC XYP 0.527778 1
111 UMQ 0.527778 0.785714
112 LMT 0.527778 0.785714
113 LMU 0.527778 0.785714
114 DMU 0.527778 0.785714
115 GLC BGC BGC XYS BGC XYS XYS 0.525 0.942857
116 BGC BGC XYS BGC XYS BGC XYS 0.525 0.942857
117 BGC BGC BGC XYS BGC XYS XYS 0.525 0.942857
118 MAN MAN MAN BMA MAN MAN MAN 0.52381 0.942857
119 BMA BMA MAN 0.523077 0.970588
120 G2F BGC BGC BGC BGC BGC 0.521127 0.868421
121 BGC BGC BGC XYS GAL 0.518519 0.942857
122 6UZ 0.506667 0.846154
123 GLC BGC BGC XYS BGC XYS XYS GAL 0.505618 0.942857
124 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.505618 0.942857
125 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.505618 0.942857
126 GAL BGC BGC BGC XYS XYS 0.505618 0.942857
127 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.505618 0.942857
128 MAN MMA MAN 0.5 0.942857
129 GAL BGC BGC XYS 0.5 0.942857
130 GAL BGC BGC BGC XYS BGC XYS 0.494253 0.942857
131 BGC BGC BGC XYS BGC XYS GAL 0.494253 0.942857
132 ABD 0.493976 0.75
133 G3I 0.486486 0.767442
134 G2I 0.486486 0.767442
135 OXZ BGC BGC 0.486486 0.6875
136 M3M 0.484375 1
137 MAN GLC 0.484375 1
138 LB2 0.484375 1
139 NAG MAN GAL MAN MAN NAG GAL 0.483516 0.6875
140 BMA BMA BMA BMA GLA BMA GLA 0.478261 0.846154
141 U63 0.477612 0.891892
142 CM5 0.475 0.891892
143 NGA GAL BGC 0.474359 0.733333
144 GLC GLC XYS 0.473684 0.970588
145 MVP 0.471429 0.733333
146 GAL NGA GLA BGC GAL 0.470588 0.733333
147 MAN MMA 0.469697 0.942857
148 BGC BGC G2F SHG 0.469136 0.846154
149 MA4 0.469136 0.891892
150 MAN MAN 0.46875 1
151 2M4 0.46875 1
152 BGC BGC 0.46875 1
153 LAG 0.467532 0.6
154 SOR GLC GLC GLC 0.467532 0.970588
155 NAG BMA MAN MAN MAN MAN 0.465909 0.733333
156 GAL GAL SO4 0.465753 0.702128
157 BMA MAN MAN 0.464789 1
158 NAG MAN MAN 0.463415 0.733333
159 NAG MAN BMA 0.463415 0.733333
160 MAN H1M MAN 0.461538 0.868421
161 BGC BGC XYS BGC XYS GAL 0.460674 0.916667
162 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.460674 0.916667
163 BGC BGC XYS BGC BGC XYS XYS GAL GAL 0.460674 0.916667
164 GAL FUC 0.455882 0.941176
165 WZ3 0.455696 0.916667
166 GLC GLC XYS XYS 0.454545 0.914286
167 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.452632 0.733333
168 MAN MAN NAG MAN NAG 0.451613 0.6875
169 NAG NAG BMA MAN MAN 0.451613 0.6875
170 QV4 0.450549 0.733333
171 GLC GLC G6D ACI GLC GLC GLC 0.450549 0.785714
172 BGC BGC BGC BGC BGC 0.449275 1
173 BGC BGC BGC ASO BGC BGC ASO 0.449275 1
174 BGC BGC BGC GLC BGC BGC 0.449275 1
175 BGC BGC BGC 0.449275 1
176 GLC BGC BGC BGC 0.449275 1
177 GLC BGC BGC BGC BGC BGC BGC 0.449275 1
178 LSE 0.448718 0.6875
179 RCB 0.444444 0.622642
180 GLC GLC FRU 0.444444 0.868421
181 MAN MAN BMA 0.442857 1
182 NGA GLA GAL BGC 0.44186 0.733333
183 SOR GLC GLC 0.441558 0.970588
184 BMA MAN 0.441176 0.914286
185 FUC BGC GAL 0.44 0.970588
186 BGC GLA GAL FUC 0.439024 0.970588
187 NDG GAL 0.438356 0.733333
188 GAL NDG 0.438356 0.733333
189 NLC 0.438356 0.733333
190 GLO GLC GLC GLC 0.433735 0.942857
191 GLC GLC AGL HMC GLC 0.431579 0.733333
192 ACR GLC GLC GLC 0.431579 0.733333
193 GLC GLC ACI G6D GLC GLC 0.431579 0.733333
194 GLC GLC DAF BGC 0.431579 0.733333
195 TRE 0.431034 1
196 GLC GAL NAG GAL 0.430233 0.733333
197 NAG BMA MAN MAN MAN MAN MAN 0.430233 0.868421
198 LAT FUC 0.428571 0.970588
199 BMA NGT MAN MAN 0.428571 0.66
200 GLC GAL FUC 0.428571 0.970588
201 BGC GAL FUC 0.428571 0.970588
202 FUC GAL GLC 0.428571 0.970588
203 FUC LAT 0.428571 0.970588
204 10M 0.425 0.733333
205 GLA MBG 0.424242 0.942857
206 BGC GAL NAG GAL 0.423529 0.733333
207 LAT NAG GAL 0.423529 0.733333
208 GAL NAG GAL BGC 0.423529 0.733333
209 4MU BGC BGC BGC BGC 0.420455 0.767442
210 NPJ 0.419753 0.622642
211 ARE 0.416667 0.733333
212 AAO 0.416667 0.733333
213 GAL NAG MAN 0.414634 0.733333
214 MAN NAG GAL 0.414634 0.733333
215 M5G 0.413462 0.6875
216 NBG BGC BGC XYS BGC XYS XYS 0.413043 0.702128
217 GLC GLC GLC G6D ADH GLC 0.412371 0.6875
218 LAT SPH DAO 0.410526 0.611111
219 LAT SPH OLA 0.410526 0.611111
220 P3M 0.410256 0.767442
221 NAG MAN MAN MAN NAG GAL NAG GAL 0.41 0.673469
222 MAN BMA NAG NAG MAN NAG GAL GAL 0.41 0.673469
223 NAG MAN GAL BMA NAG MAN NAG GAL 0.41 0.673469
224 NAG MAN GAL BMA NDG MAN NAG GAL 0.41 0.673469
225 GLO GLC GLC 0.409639 0.942857
226 4MU BGC BGC 0.409091 0.767442
227 GLC G6D ADH GLC 0.406593 0.785714
228 GLC G6D ACI GLC 0.406593 0.785714
229 GLC ACI G6D BGC 0.406593 0.785714
230 GLC ACI GLD GLC 0.406593 0.785714
231 GAL GAL GLC EMB MEC 0.40625 0.622642
232 T6P 0.405797 0.767442
233 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.40566 0.6875
234 FRU GLC GLA 0.405063 0.891892
235 RAF 0.405063 0.891892
236 BGC BGC SGC MGL 0.404762 0.868421
237 MGL SGC GLC GLC 0.404762 0.868421
238 MAN MAN MAN MAN MAN MAN MAN MAN 0.404255 0.846154
239 1GN ACY GAL ACY 1GN BGC GAL BGC 0.404255 0.6875
240 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.404255 0.6875
241 NAG GAL GAL NAG GAL 0.402299 0.6875
242 8VZ 0.4 0.673469
243 DOM 0.4 0.942857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1VB9; Ligand: GLC GLC GLC GLC GLC GLC; Similar sites found: 47
This union binding pocket(no: 1) in the query (biounit: 1vb9.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ESW ACR 0.001847 0.44233 1.6
2 4TVD BGC 0.00006149 0.53476 1.7094
3 4UCF GLA 0.009124 0.4138 2.05128
4 2CW6 3HG 0.01103 0.40907 2.68456
5 4U6D 3DY 0.014 0.41534 3.1401
6 4W93 3L9 0.0001294 0.49723 3.42742
7 2GJP BGC GLC DAF GLC GLC GLC DAF 0.0001316 0.52424 6.18557
8 3ZVS MLI 0.02651 0.4071 6.25
9 2D3N GLC GLC GLC GLC GLC GLC 0.0001496 0.50005 6.39175
10 2D3N GLC GLC GLC GLC 0.0001703 0.50005 6.39175
11 2D3N GLC 0.0001302 0.50005 6.39175
12 1PIG AGL GLC HMC AGL GLC BGC 0.0000432 0.52351 6.45161
13 3TTY GLA 0.01291 0.41073 7.00855
14 2GDV BGC 0.00001238 0.51133 7.34127
15 3CZG GLC 0.000004363 0.59156 8.54701
16 3K8L CEY 0.0000001253 0.55501 10.2564
17 3K8L MT7 0.0000001913 0.50225 10.2564
18 2FHF GLC GLC GLC GLC 0.000018 0.45944 10.5983
19 3UER BTU 0.0000001835 0.63048 10.9924
20 1JDC GLC GLC GLC GLC 0.000004478 0.54261 12.1212
21 4U31 MVP 0.00004724 0.41439 12.8205
22 5CGM MAL 0.0001137 0.49924 13.8462
23 1UA7 ACI GLD GLC ACI G6D BGC 0.00001051 0.47727 15.6398
24 3AXI GLC 0.000009736 0.52895 18.8034
25 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.0001432 0.49671 18.9744
26 1GJW MAL 0.00005488 0.52088 20.6838
27 1G94 DAF GLC DAF GLC GLC 0.00001081 0.48479 26.3393
28 2CXG GLC G6D ACI GLC 0.0000004379 0.46135 28.0342
29 1UKQ GLC ACI G6D GLC 0.000001353 0.51194 28.3761
30 3BMW GLC GLC G6D ACI GLC GLC GLC 0.0000001173 0.61131 29.0598
31 8CGT TM6 0.0000008752 0.53618 30.4274
32 1QHO ABD 0.0000000739 0.63597 30.5983
33 4M56 GLO 0.00008943 0.43821 31.3725
34 1LWJ ACG 0.000003007 0.54747 32.6531
35 2GVY GLC GLC 0.000000007215 0.73275 34.9372
36 3EDF ACX 0.00000007881 0.59891 35.7265
37 3EDF CE6 0.0000000872 0.58449 35.7265
38 2ZID GLC GLC GLC 0.000001065 0.57852 35.7274
39 3WY2 BGC 0.000002102 0.55138 36.0595
40 2PWG CTS 0.000005517 0.5334 39.7482
41 3VM7 GLC 0.001181 0.4771 40.0406
42 5BRP PNG 0.00003175 0.5516 41.1966
43 4HPH SUC 0.000001271 0.53285 41.8605
44 3GBE NOJ 0.000000125 0.50708 41.9355
45 5DO8 BGC 0.000000473 0.51441 42.7027
46 5A2B MAL 0.000000002436 0.74319 46.2777
47 4E2O ACI G6D GLC ACI G6D BGC 0.0000000227 0.6444 47.3568
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