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: 246
No: Ligand ECFP6 Tc MDL keys Tc
1 TRE 1 1
2 LAT GLA 0.717949 1
3 T6P 0.666667 0.767442
4 BGC BGC 0.595238 1
5 2M4 0.595238 1
6 GLA MBG 0.595238 0.942857
7 MAN MAN 0.595238 1
8 GAL MBG 0.590909 0.942857
9 M13 0.590909 0.942857
10 MDM 0.590909 0.942857
11 MBG 0.583333 0.857143
12 GYP 0.583333 0.857143
13 AMG 0.583333 0.857143
14 MMA 0.583333 0.857143
15 CBK 0.581395 1
16 GLA GAL 0.581395 1
17 GAL BGC 0.581395 1
18 BMA BMA 0.581395 1
19 BMA GAL 0.581395 1
20 GLC GAL 0.581395 1
21 M3M 0.581395 1
22 MAB 0.581395 1
23 GAL GLC 0.581395 1
24 BGC BMA 0.581395 1
25 LB2 0.581395 1
26 LBT 0.581395 1
27 GLC BGC 0.581395 1
28 LAT 0.581395 1
29 BGC GLC 0.581395 1
30 CBI 0.581395 1
31 MAL MAL 0.581395 0.970588
32 GLA GLA 0.581395 1
33 B2G 0.581395 1
34 MAN GLC 0.581395 1
35 MAL 0.581395 1
36 N9S 0.581395 1
37 BGC GAL 0.581395 1
38 4RS 0.56 0.825
39 DR5 0.555556 0.942857
40 RZM 0.555556 0.688889
41 MMA MAN 0.555556 0.942857
42 DOM 0.543478 0.942857
43 MAN 7D1 0.543478 0.888889
44 BMA MAN 0.543478 0.914286
45 CE6 0.531915 1
46 GLA GAL GLC 0.531915 1
47 MAN BMA BMA BMA BMA 0.531915 1
48 GLC GAL GAL 0.531915 1
49 GLC GLC GLC GLC GLC GLC GLC GLC 0.531915 1
50 CEX 0.531915 1
51 GLC BGC BGC 0.531915 1
52 CE5 0.531915 1
53 CEY 0.531915 1
54 BMA MAN BMA 0.531915 1
55 BMA BMA BMA BMA BMA 0.531915 1
56 BGC GLC GLC GLC GLC GLC GLC 0.531915 1
57 BGC GLC GLC 0.531915 1
58 MTT 0.531915 1
59 GLC GLC GLC GLC GLC GLC GLC 0.531915 1
60 GAL GAL GAL 0.531915 1
61 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.531915 1
62 BGC BGC BGC BGC BGC BGC 0.531915 1
63 BMA BMA BMA BMA BMA BMA 0.531915 1
64 B4G 0.531915 1
65 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.531915 1
66 GLC BGC BGC BGC BGC 0.531915 1
67 MT7 0.531915 1
68 MAN MAN BMA BMA BMA BMA 0.531915 1
69 BGC BGC BGC GLC 0.531915 1
70 GLC BGC BGC BGC BGC BGC 0.531915 1
71 MLR 0.531915 1
72 GLC GLC BGC 0.531915 1
73 CE8 0.531915 1
74 GAL FUC 0.531915 0.941176
75 GLC GLC BGC GLC GLC GLC GLC 0.531915 1
76 U63 0.531915 0.891892
77 CT3 0.531915 1
78 DXI 0.531915 1
79 CTT 0.531915 1
80 BMA BMA MAN 0.531915 0.970588
81 GLC GLC GLC GLC GLC 0.531915 1
82 BMA BMA BMA 0.531915 1
83 GLC BGC GLC 0.531915 1
84 CTR 0.531915 1
85 MAN BMA BMA 0.531915 1
86 BGC GLC GLC GLC 0.531915 1
87 BGC GLC GLC GLC GLC 0.531915 1
88 GL1 0.525 0.697674
89 XGP 0.525 0.697674
90 G1P 0.525 0.697674
91 M1P 0.525 0.697674
92 BTU 0.520833 0.842105
93 NOY BGC 0.520833 0.75
94 BGC BGC BGC ASO BGC BGC ASO 0.520833 1
95 FRU GAL 0.520833 0.842105
96 BGC BGC BGC BGC BGC 0.520833 1
97 TUR 0.520833 0.842105
98 GLC BGC BGC BGC 0.520833 1
99 5QP 0.520833 0.885714
100 BMA FRU 0.520833 0.842105
101 BGC BGC BGC 0.520833 1
102 MAN DGO 0.520833 0.914286
103 GLA EGA 0.520833 0.942857
104 BGC BGC BGC GLC BGC BGC 0.520833 1
105 GLC BGC BGC BGC BGC BGC BGC 0.520833 1
106 GLC 7LQ 0.52 0.885714
107 MAN MNM 0.510204 0.75
108 MAN MAN BMA 0.510204 1
109 MAL EDO 0.510204 0.942857
110 ISX 0.510204 0.761905
111 IFM BMA 0.510204 0.744186
112 BMA IFM 0.510204 0.744186
113 BGC OXZ 0.510204 0.666667
114 9MR 0.510204 0.744186
115 IFM BGC 0.510204 0.744186
116 NOJ GLC 0.5 0.727273
117 MAN IFM 0.5 0.761905
118 FMO 0.5 0.868421
119 GLC DMJ 0.5 0.727273
120 GLC IFM 0.5 0.761905
121 CGC 0.490196 0.941176
122 MVP 0.490196 0.733333
123 BGC BGC GLC 0.490196 1
124 MAN BMA BMA BMA BMA BMA 0.490196 0.970588
125 BMA BMA BMA BMA BMA BMA MAN 0.490196 0.970588
126 ABL 0.490196 0.702128
127 GLA GAL GAL 0.480769 1
128 GLA GAL BGC 0.480769 1
129 BMA MAN MAN 0.480769 1
130 RGG 0.477273 0.882353
131 MAN MMA MAN 0.472727 0.942857
132 A2G GAL 0.471698 0.733333
133 GAL NDG 0.471698 0.733333
134 NDG GAL 0.471698 0.733333
135 GLA GAL BGC 5VQ 0.471698 0.891892
136 GAL MGC 0.471698 0.702128
137 GLC BDF 0.471698 0.916667
138 8VZ 0.471698 0.673469
139 NLC 0.471698 0.733333
140 GAL NGA 0.471698 0.733333
141 GAL A2G 0.471698 0.733333
142 DEG 0.466667 0.769231
143 2M8 0.456522 0.911765
144 GAL GAL SO4 0.454545 0.702128
145 GLA GAL FUC 0.454545 0.970588
146 GLA GLA FUC 0.454545 0.970588
147 FUC GAL GLA 0.454545 0.970588
148 FUC GLA GLA 0.454545 0.970588
149 3CU GLC 0.454545 0.607843
150 GAL GAL FUC 0.454545 0.970588
151 R1P 0.45 0.622222
152 EBG 0.446809 0.837838
153 EBQ 0.446809 0.837838
154 56N 0.446809 0.833333
155 FUC BGC GAL 0.446429 0.970588
156 G2F BGC BGC BGC BGC BGC 0.446429 0.868421
157 GLA GAL GLC NBU 0.446429 0.846154
158 NAG BMA 0.446429 0.653061
159 BGC BGC BGC BGC BGC BGC BGC BGC 0.446429 1
160 BGC BGC BGC BGC 0.446429 1
161 MAN MAN MAN GLC 0.438596 1
162 GAT 0.4375 0.697674
163 KHO 0.4375 0.888889
164 GLA GLC 0.4375 1
165 BHG 0.4375 0.714286
166 GAL GAL 0.4375 1
167 BMA GLA 0.4375 1
168 BGC GLA 0.4375 1
169 LAK 0.4375 1
170 MAN BMA 0.4375 1
171 JZR 0.4375 0.714286
172 MLB 0.4375 1
173 GLC HEX 0.4375 0.714286
174 HEX GLC 0.4375 0.714286
175 GLA BMA 0.4375 1
176 GLA BGC 0.4375 1
177 GLC GLC XYP 0.431034 1
178 LMT 0.431034 0.785714
179 MVL BMA 0.431034 0.6
180 LMU 0.431034 0.785714
181 BMA MVL 0.431034 0.6
182 UMQ 0.431034 0.785714
183 IDC 0.431034 0.6
184 GAL NGT 0.431034 0.66
185 GLC GLC GLC GLC GLC GLC 0.431034 1
186 G3I 0.431034 0.767442
187 OXZ BGC BGC 0.431034 0.6875
188 DMU 0.431034 0.785714
189 NGT GAL 0.431034 0.66
190 G2I 0.431034 0.767442
191 MAN MMA 0.428571 0.942857
192 KGM 0.428571 0.738095
193 B7G 0.428571 0.738095
194 RIB 0.424242 0.742857
195 32O 0.424242 0.742857
196 FUB 0.424242 0.742857
197 Z6J 0.424242 0.742857
198 AHR 0.424242 0.742857
199 MAN MAN BMA MAN 0.423729 1
200 SOR GLC GLC 0.423729 0.970588
201 MAN MAN MAN MAN 0.423729 1
202 GLC GLC GLC GLC 0.421053 1
203 MAN MAN MAN 0.42 1
204 SUC 0.42 0.864865
205 HSJ 0.42 0.738095
206 BNG 0.42 0.738095
207 SER MAN 0.42 0.775
208 GLC FRU 0.42 0.864865
209 BOG 0.42 0.738095
210 GLC GLC GLC GLC GLC BGC 0.42 1
211 GLC GLO 0.42 0.882353
212 GLC GLC GLC GLC BGC 0.42 1
213 SWE 0.42 0.864865
214 GLC GLC GLC 0.42 1
215 WZ3 0.419355 0.916667
216 TRE 6X6 0.41791 0.825
217 GAL NGA A2G 0.416667 0.673469
218 MAN BMA MAN MAN MAN 0.416667 1
219 M5S 0.416667 1
220 GLC GLC XYS 0.416667 0.970588
221 LSE 0.409836 0.6875
222 LAG 0.409836 0.6
223 6UZ 0.409836 0.846154
224 SOR GLC GLC GLC 0.409836 0.970588
225 BMA BMA GLA BMA BMA 0.409836 1
226 GIV 0.405405 0.848485
227 GLC 0.405405 0.848485
228 MAN 0.405405 0.848485
229 GAL 0.405405 0.848485
230 GXL 0.405405 0.848485
231 GLA 0.405405 0.848485
232 BMA 0.405405 0.848485
233 BGC 0.405405 0.848485
234 WOO 0.405405 0.848485
235 ALL 0.405405 0.848485
236 MYG 0.404255 0.731707
237 GAL PHB 0.403846 0.810811
238 NAG GAL GAL 0.403226 0.733333
239 GTM BGC BGC 0.403226 0.868421
240 MAN H1M MAN 0.403226 0.868421
241 10M 0.403226 0.733333
242 GLA GAL NAG 0.403226 0.733333
243 GLA MAN ABE 0.403226 0.916667
244 MAN BMA NAG 0.403226 0.733333
245 GLA MMA ABE 0.403226 0.868421
246 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: 16
This union binding pocket(no: 1) in the query (biounit: 2b1q.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1FDQ HXA 0.005323 0.44802 2.29008
2 2ZYJ PGU 0.0187 0.41783 2.45902
3 3KRU FMN 0.04854 0.40155 2.86885
4 4ZSI GLP 0.01656 0.40591 3.50877
5 5N9X ATP 0.01053 0.42332 3.68852
6 5N9X 8QN 0.01603 0.41551 3.68852
7 5X7Q GLC GLC GLC BGC 0.02203 0.40509 5.7377
8 3VNM SDD 0.01942 0.40434 6.14754
9 4OKZ 3E9 0.01392 0.4187 6.96721
10 4OCJ NDG 0.04735 0.40618 7.37705
11 5IE3 OXD 0.01729 0.42224 7.393
12 5IE3 AMP 0.01729 0.42224 7.393
13 4ZEV M6P 0.01703 0.40326 13.1148
14 4USF 6UI 0.00716 0.41984 13.9344
15 5DXI TRE 0.01066 0.41759 15.5738
16 4ZON 4Q1 0.005203 0.43536 19.2623
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