Receptor
PDB id Resolution Class Description Source Keywords
2B1Q 2.2 Å EC: 3.1.3.24 X-RAY STRUCTURE OF THE SUCROSE-PHOSPHATASE (SPP) FROM SYNECH SP.PCC6803 IN COMPLEX WITH TREHALOSE SYNECHOCYSTIS SP. PHOSPHOHYDROLASE HAD SUPERFAMILY TREHALOSE CYANOBACTERIAHYDROLASE
Ref.: CRYSTAL STRUCTURE OF A CYANOBACTERIAL SUCROSE-PHOSP COMPLEX WITH GLUCOSE-CONTAINING DISACCHARIDES PROTEINS V. 68 796 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:245;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
TRE A:246;
Valid;
none;
Ki = 26 mM
342.296 C12 H22 O11 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2B1Q 2.2 Å EC: 3.1.3.24 X-RAY STRUCTURE OF THE SUCROSE-PHOSPHATASE (SPP) FROM SYNECH SP.PCC6803 IN COMPLEX WITH TREHALOSE SYNECHOCYSTIS SP. PHOSPHOHYDROLASE HAD SUPERFAMILY TREHALOSE CYANOBACTERIAHYDROLASE
Ref.: CRYSTAL STRUCTURE OF A CYANOBACTERIAL SUCROSE-PHOSP COMPLEX WITH GLUCOSE-CONTAINING DISACCHARIDES PROTEINS V. 68 796 2007
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2D2V Ki = 100 mM MAL C12 H22 O11 C([C@@H]1[....
2 2B1Q Ki = 26 mM TRE C12 H22 O11 C([C@@H]1[....
3 1TJ5 - SUC C12 H22 O11 C([C@@H]1[....
4 2B1R Ki = 101 mM CBI C12 H22 O11 C([C@@H]1[....
5 1U2S - GLC C6 H12 O6 C([C@@H]1[....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2D2V Ki = 100 mM MAL C12 H22 O11 C([C@@H]1[....
2 2B1Q Ki = 26 mM TRE C12 H22 O11 C([C@@H]1[....
3 1TJ5 - SUC C12 H22 O11 C([C@@H]1[....
4 2B1R Ki = 101 mM CBI C12 H22 O11 C([C@@H]1[....
5 1U2S - GLC C6 H12 O6 C([C@@H]1[....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2D2V Ki = 100 mM MAL C12 H22 O11 C([C@@H]1[....
2 2B1Q Ki = 26 mM TRE C12 H22 O11 C([C@@H]1[....
3 1TJ5 - SUC C12 H22 O11 C([C@@H]1[....
4 2B1R Ki = 101 mM CBI C12 H22 O11 C([C@@H]1[....
5 1U2S - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TRE; Similar ligands found: 243
No: Ligand ECFP6 Tc MDL keys Tc
1 TRE 1 1
2 LAT GLA 0.717949 1
3 BQZ 0.675676 0.909091
4 T6P 0.666667 0.767442
5 GLA MBG 0.595238 0.942857
6 2M4 0.595238 1
7 GAL MBG 0.590909 0.942857
8 M13 0.590909 0.942857
9 MDM 0.590909 0.942857
10 MMA 0.583333 0.857143
11 MBG 0.583333 0.857143
12 GYP 0.583333 0.857143
13 AMG 0.583333 0.857143
14 GAL BGC 0.581395 1
15 M3M 0.581395 1
16 CBI 0.581395 1
17 LB2 0.581395 1
18 LAT 0.581395 1
19 LBT 0.581395 1
20 BMA GAL 0.581395 1
21 BGC BMA 0.581395 1
22 NGR 0.581395 1
23 MAN GLC 0.581395 1
24 GLC GAL 0.581395 1
25 GLA GLA 0.581395 1
26 BGC GAL 0.581395 1
27 MAL 0.581395 1
28 CBK 0.581395 1
29 B2G 0.581395 1
30 MAB 0.581395 1
31 N9S 0.581395 1
32 GLA GAL 0.581395 1
33 4RS 0.56 0.825
34 DR5 0.555556 0.942857
35 RZM 0.555556 0.688889
36 MMA MAN 0.555556 0.942857
37 DOM 0.543478 0.942857
38 BGC BGC 0.543478 0.914286
39 BMA BMA 0.543478 0.914286
40 MAN 7D1 0.543478 0.888889
41 GAL GAL GAL 0.531915 1
42 GAL FUC 0.531915 0.941176
43 BGC BGC BGC BGC 0.531915 1
44 BGC BGC GLC 0.531915 1
45 GLA GAL BGC 0.531915 1
46 BGC BGC BGC 0.531915 1
47 BMA BMA BMA BMA BMA BMA 0.531915 1
48 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.531915 1
49 BGC GLC GLC GLC GLC 0.531915 1
50 MTT 0.531915 1
51 CEY 0.531915 1
52 CT3 0.531915 1
53 GLA GAL GLC 0.531915 1
54 BGC GLC GLC GLC 0.531915 1
55 B4G 0.531915 1
56 BGC BGC BGC BGC BGC BGC 0.531915 1
57 MAN BMA BMA BMA BMA BMA 0.531915 1
58 GLC BGC BGC 0.531915 1
59 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.531915 1
60 BMA BMA BMA 0.531915 1
61 CTT 0.531915 1
62 CTR 0.531915 1
63 GLC GLC BGC 0.531915 1
64 CE8 0.531915 1
65 GLC BGC BGC BGC BGC 0.531915 1
66 CE6 0.531915 1
67 BMA BMA BMA BMA BMA 0.531915 1
68 MAN BMA BMA 0.531915 1
69 GLC BGC BGC BGC BGC BGC 0.531915 1
70 MAN MAN BMA BMA BMA BMA 0.531915 1
71 GLC GAL GAL 0.531915 1
72 CEX 0.531915 1
73 GLC GLC GLC GLC GLC 0.531915 1
74 BGC GLC GLC 0.531915 1
75 CE5 0.531915 1
76 BGC BGC BGC BGC BGC 0.531915 1
77 MLR 0.531915 1
78 MT7 0.531915 1
79 MAN BMA BMA BMA BMA 0.531915 1
80 BGC BGC BGC GLC 0.531915 1
81 GLC BGC GLC 0.531915 1
82 U63 0.531915 0.891892
83 DXI 0.531915 1
84 GLC BGC BGC BGC 0.531915 1
85 BGC GLC GLC GLC GLC GLC GLC 0.531915 1
86 BMA MAN BMA 0.531915 1
87 GL1 0.525 0.697674
88 M1P 0.525 0.697674
89 G1P 0.525 0.697674
90 XGP 0.525 0.697674
91 GLC FRU 0.520833 0.842105
92 GLC BGC BGC BGC BGC BGC BGC 0.520833 1
93 FRU GAL 0.520833 0.842105
94 GLA EGA 0.520833 0.942857
95 BTU 0.520833 0.842105
96 TUR 0.520833 0.842105
97 BMA FRU 0.520833 0.842105
98 MAN DGO 0.520833 0.914286
99 5QP 0.520833 0.885714
100 BGC BGC BGC GLC BGC BGC 0.520833 1
101 GLC 7LQ 0.52 0.885714
102 IFM BMA 0.510204 0.711111
103 IFM BGC 0.510204 0.711111
104 BMA IFM 0.510204 0.711111
105 MAN MAN BMA 0.510204 1
106 9MR 0.510204 0.744186
107 BGC OXZ 0.510204 0.666667
108 BMA BMA MAN 0.510204 1
109 ISX 0.510204 0.761905
110 MAL EDO 0.510204 0.942857
111 FMO 0.5 0.868421
112 NOJ GLC 0.5 0.695652
113 MAN IFM 0.5 0.727273
114 GLC IFM 0.5 0.727273
115 NOY BGC 0.5 0.702128
116 GLC DMJ 0.5 0.695652
117 MAN MNM 0.5 0.702128
118 MVP 0.490196 0.733333
119 CGC 0.490196 0.941176
120 ABL 0.490196 0.702128
121 MAN G63 0.480769 0.653061
122 GDQ GLC 0.480769 0.666667
123 GLA GAL GAL 0.480769 1
124 RGG 0.477273 0.882353
125 MAN MMA MAN 0.472727 0.942857
126 A2G GAL 0.471698 0.733333
127 GAL A2G 0.471698 0.733333
128 8VZ 0.471698 0.673469
129 GLA GAL BGC 5VQ 0.471698 0.891892
130 GLC BDF 0.471698 0.916667
131 GAL NGA 0.471698 0.733333
132 NLC 0.471698 0.733333
133 GAL NDG 0.471698 0.733333
134 NDG GAL 0.471698 0.733333
135 GAL MGC 0.471698 0.702128
136 BMA MAN MAN MAN 0.471698 1
137 DEG 0.466667 0.769231
138 MAN BMA MAN 0.462963 1
139 2M8 0.456522 0.911765
140 GLA GAL FUC 0.454545 0.970588
141 FUC GLA GLA 0.454545 0.970588
142 GLA GLA FUC 0.454545 0.970588
143 GAL GAL FUC 0.454545 0.970588
144 FUC GAL GLA 0.454545 0.970588
145 R1P 0.45 0.622222
146 56N 0.446809 0.833333
147 EBQ 0.446809 0.789474
148 EBG 0.446809 0.837838
149 G2F BGC BGC BGC BGC BGC 0.446429 0.868421
150 GAL GAL SO4 0.446429 0.66
151 GLA GAL GLC NBU 0.446429 0.846154
152 BGC BGC BGC BGC BGC BGC BGC BGC 0.446429 1
153 FUC BGC GAL 0.446429 0.970588
154 NAG BMA 0.446429 0.653061
155 MAN MAN MAN GLC 0.438596 1
156 BGC BGC BGC FRU 0.438596 0.868421
157 GLC HEX 0.4375 0.714286
158 JZR 0.4375 0.714286
159 GAL GLC 0.4375 1
160 MAN MAN 0.4375 1
161 MAN BMA 0.4375 1
162 MLB 0.4375 1
163 BGC GLC 0.4375 1
164 GLA GLC 0.4375 1
165 KHO 0.4375 0.888889
166 GLC BGC 0.4375 1
167 BMA MAN 0.4375 1
168 GLA BGC 0.4375 1
169 BHG 0.4375 0.714286
170 LAK 0.4375 1
171 GAT 0.4375 0.697674
172 BMA GLA 0.4375 1
173 GLC GLC 0.4375 1
174 BGC GLA 0.4375 1
175 GLA BMA 0.4375 1
176 GAL GAL 0.4375 1
177 BMA MVL 0.431034 0.6
178 OXZ BGC BGC 0.431034 0.6875
179 UMQ 0.431034 0.785714
180 MVL BMA 0.431034 0.6
181 GAL NGT 0.431034 0.66
182 LMT 0.431034 0.785714
183 IDC 0.431034 0.6
184 LMU 0.431034 0.785714
185 DMU 0.431034 0.785714
186 G3I 0.431034 0.767442
187 GLC GLC XYP 0.431034 1
188 G2I 0.431034 0.767442
189 NGT GAL 0.431034 0.66
190 B7G 0.428571 0.738095
191 KGM 0.428571 0.738095
192 MAN MMA 0.428571 0.942857
193 AHR 0.424242 0.742857
194 32O 0.424242 0.742857
195 RIB 0.424242 0.742857
196 Z6J 0.424242 0.742857
197 FUB 0.424242 0.742857
198 MAN MAN MAN MAN 0.423729 1
199 MAN MAN BMA MAN 0.423729 1
200 SOR GLC GLC 0.423729 0.970588
201 EQV 0.421875 0.727273
202 GLC GLC GLC 0.42 1
203 SWE 0.42 0.864865
204 BMA MAN MAN 0.42 1
205 MAN MAN MAN 0.42 1
206 BNG 0.42 0.738095
207 GLC GLC GLC GLC GLC BGC 0.42 1
208 BOG 0.42 0.738095
209 SUC 0.42 0.864865
210 GLC GLC GLC GLC BGC 0.42 1
211 HSJ 0.42 0.738095
212 GLC GLO 0.42 0.882353
213 WZ3 0.419355 0.916667
214 TRE 6X6 0.41791 0.825
215 M5S 0.416667 1
216 GLC GLC XYS 0.416667 0.970588
217 MAN BMA MAN MAN MAN 0.416667 1
218 SER MAN 0.411765 0.72093
219 BMA BMA GLA BMA BMA 0.409836 1
220 SOR GLC GLC GLC 0.409836 0.970588
221 LSE 0.409836 0.6875
222 LAG 0.409836 0.6
223 GLO GLC GLC GLC 0.409836 0.970588
224 6UZ 0.409836 0.846154
225 GLC 0.405405 0.848485
226 GAL 0.405405 0.848485
227 BGC 0.405405 0.848485
228 BMA 0.405405 0.848485
229 WOO 0.405405 0.848485
230 MAN 0.405405 0.848485
231 GIV 0.405405 0.848485
232 GLA 0.405405 0.848485
233 GXL 0.405405 0.848485
234 ALL 0.405405 0.848485
235 MYG 0.404255 0.731707
236 GAL PHB 0.403846 0.810811
237 GLA GAL NAG 0.403226 0.733333
238 10M 0.403226 0.733333
239 MAN BMA NAG 0.403226 0.733333
240 GLA MMA ABE 0.403226 0.868421
241 GTM BGC BGC 0.403226 0.868421
242 GLA MAN ABE 0.403226 0.916667
243 SCG 0.402985 0.767442
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2B1Q; Ligand: TRE; 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: 2b1q.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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