Receptor
PDB id Resolution Class Description Source Keywords
5IEF 2.38 Å EC: 3.2.1.84 MURINE ENDOPLASMIC RETICULUM ALPHA-GLUCOSIDASE II WITH N-BUT DEOXYNOJIRIMYCIN MUS MUSCULUS ENZYME GLYCOSYL HYDROLASE GH31 QUALITY CONTROL EXOGLYCOSIDASHYDROLASE NB-DNJ
Ref.: STRUCTURES OF MAMMALIAN ER ALPHA-GLUCOSIDASE II CAP BINDING MODES OF BROAD-SPECTRUM IMINOSUGAR ANTIVIRA PROC.NATL.ACAD.SCI.USA V. 113 E4630 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:202;
B:201;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
P6G A:1006;
A:1007;
 Invalid;
Invalid;
 none;
none;
 submit data
282.331 C12 H26 O7 C(COC...
FMT A:1003;
 Invalid;
 none;
 submit data
46.025 C H2 O2 C(=O)...
NAG NAG C:1;
 Invalid;
 none;
 submit data
408.404 n/a O=C(N...
NBV A:1005;
 Valid;
 none;
 submit data
219.278 C10 H21 N O4 CCCC[...
ACT A:1004;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5H9O 2.37 Å EC: 3.2.1.84 COMPLEX OF MURINE ENDOPLASMIC RETICULUM ALPHA-GLUCOSIDASE II GLUCOSE MUS MUSCULUS ENZYME GLYCOSYL HYDROLASE GH31 QUALITY CONTROL EXOGLYCOSIDASHYDROLASE
Ref.: STRUCTURES OF MAMMALIAN ER ALPHA-GLUCOSIDASE II CAP BINDING MODES OF BROAD-SPECTRUM IMINOSUGAR ANTIVIRA PROC.NATL.ACAD.SCI.USA V. 113 E4630 2016
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5IED - CTS C8 H15 N O4 C1C[N@]2C[....
2 5IEF - NBV C10 H21 N O4 CCCC[N@@]1....
3 5IEE - NOJ C6 H13 N O4 C1[C@@H]([....
4 5IEG - 6A9 C16 H33 N O5 COCCCCCCCC....
5 5H9O - OXM C2 H3 N O3 C(=O)(C(=O....
6 5HJR - OXM C2 H3 N O3 C(=O)(C(=O....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5IED - CTS C8 H15 N O4 C1C[N@]2C[....
2 5IEF - NBV C10 H21 N O4 CCCC[N@@]1....
3 5IEE - NOJ C6 H13 N O4 C1[C@@H]([....
4 5IEG - 6A9 C16 H33 N O5 COCCCCCCCC....
5 5H9O - OXM C2 H3 N O3 C(=O)(C(=O....
6 5HJR - OXM C2 H3 N O3 C(=O)(C(=O....
7 5HJO - DGO Z61 n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5IED - CTS C8 H15 N O4 C1C[N@]2C[....
2 5IEF - NBV C10 H21 N O4 CCCC[N@@]1....
3 5IEE - NOJ C6 H13 N O4 C1[C@@H]([....
4 5IEG - 6A9 C16 H33 N O5 COCCCCCCCC....
5 5H9O - OXM C2 H3 N O3 C(=O)(C(=O....
6 5HJR - OXM C2 H3 N O3 C(=O)(C(=O....
7 5HJO - DGO Z61 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NBV; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 NBV 1 1
2 NND 0.727273 0.960784
3 MIG 0.625 0.897959
4 6A9 0.591837 0.90566
5 D0J 0.434783 0.701493
Similar Ligands (3D)
Ligand no: 1; Ligand: NBV; Similar ligands found: 248
No: Ligand Similarity coefficient
1 NPL 0.9448
2 3RI 0.9403
3 NBG 0.9365
4 6HP 0.9359
5 K3Q 0.9314
6 CR1 0.9235
7 5WU 0.9220
8 KG1 0.9219
9 HPT 0.9185
10 PLP 0.9175
11 CKX 0.9163
12 EMZ 0.9161
13 IPT 0.9142
14 PMP 0.9138
15 57O 0.9128
16 G1P 0.9120
17 1QV 0.9103
18 SRO 0.9098
19 BK9 0.9097
20 V1T 0.9094
21 15A 0.9092
22 JXK 0.9088
23 GI3 0.9086
24 JY2 0.9084
25 9GP 0.9072
26 28S 0.9065
27 IBM 0.9056
28 EV3 0.9048
29 ONZ 0.9047
30 BGC 0.9045
31 2JK 0.9042
32 4MX 0.9041
33 O2Y 0.9039
34 L21 0.9038
35 SYR 0.9038
36 NAG 0.9027
37 PZP 0.9026
38 F5C 0.9023
39 CIY 0.9019
40 CKU 0.9014
41 4GP 0.9009
42 7MX 0.9003
43 J5B 0.9001
44 G6P 0.8999
45 DNC 0.8997
46 FXH 0.8993
47 E7R 0.8984
48 FWD 0.8983
49 SBK 0.8983
50 APQ 0.8980
51 PXP 0.8976
52 BG6 0.8974
53 MFZ 0.8974
54 4KL 0.8971
55 K37 0.8970
56 8S0 0.8970
57 PVQ 0.8962
58 JYT 0.8955
59 T6Z 0.8954
60 1X7 0.8949
61 PVK 0.8930
62 CPW 0.8930
63 N7I 0.8926
64 AMR 0.8920
65 UFO 0.8919
66 X04 0.8918
67 GSY 0.8918
68 P0P 0.8917
69 LIP 0.8916
70 IPD 0.8915
71 AC2 0.8907
72 GI4 0.8906
73 GLC 0.8906
74 JYB 0.8904
75 4R1 0.8903
76 TSS 0.8902
77 67Y 0.8899
78 EBQ 0.8897
79 8GK 0.8892
80 CWD 0.8889
81 4B0 0.8889
82 CX4 0.8887
83 CGW 0.8887
84 OUB 0.8887
85 FLV 0.8886
86 3R6 0.8886
87 LGC 0.8885
88 GT1 0.8882
89 BDI 0.8882
90 UAN 0.8880
91 JYK 0.8877
92 M6D 0.8877
93 JHY 0.8874
94 327 0.8874
95 IWD 0.8874
96 IAC 0.8873
97 EGR 0.8871
98 OX2 0.8865
99 GAL 0.8861
100 F52 0.8859
101 BWD 0.8858
102 NLA 0.8856
103 GT0 0.8856
104 GI1 0.8856
105 M3Q 0.8854
106 GLP 0.8853
107 JXT 0.8851
108 8RK 0.8848
109 3LJ 0.8847
110 SG6 0.8847
111 0LH 0.8837
112 M6P 0.8829
113 9R5 0.8829
114 9F8 0.8828
115 TSR 0.8827
116 SNY 0.8823
117 I4D 0.8823
118 EYA 0.8820
119 64E 0.8820
120 FF2 0.8816
121 QMS 0.8816
122 55D 0.8815
123 YO5 0.8813
124 8W9 0.8808
125 5OF 0.8806
126 JXW 0.8801
127 X0T 0.8796
128 7VS 0.8795
129 LOG 0.8792
130 CLZ 0.8792
131 B0K 0.8790
132 IOP 0.8788
133 A1Y 0.8787
134 RGG 0.8787
135 FER 0.8785
136 IBC 0.8784
137 1X8 0.8783
138 H7Y 0.8779
139 92P 0.8779
140 C9E 0.8773
141 TXW 0.8773
142 MAG 0.8772
143 9BF 0.8770
144 GJK 0.8770
145 GLA 0.8770
146 790 0.8770
147 GO8 0.8765
148 3Z8 0.8760
149 PH2 0.8759
150 JND 0.8759
151 KBG 0.8754
152 GOX 0.8753
153 S3B 0.8753
154 4KR 0.8752
155 GDL 0.8751
156 M78 0.8749
157 UQ1 0.8749
158 ZIP 0.8745
159 AZC 0.8745
160 CFA 0.8745
161 G3F 0.8739
162 505 0.8738
163 KLK 0.8737
164 2GQ 0.8736
165 HBO 0.8736
166 L46 0.8733
167 JAA 0.8731
168 NTF 0.8730
169 1QP 0.8726
170 H33 0.8725
171 R9Y 0.8724
172 2FG 0.8722
173 PLR 0.8721
174 ALN 0.8720
175 VYM 0.8716
176 6GP 0.8715
177 96Z 0.8714
178 209 0.8714
179 ARP 0.8712
180 BY5 0.8708
181 4VS 0.8708
182 DHC 0.8706
183 3IL 0.8703
184 B2E 0.8700
185 982 0.8684
186 DPZ 0.8676
187 6VD 0.8671
188 NFM 0.8671
189 2H5 0.8669
190 5OO 0.8667
191 OW7 0.8666
192 DK1 0.8663
193 B4O 0.8656
194 D6G 0.8656
195 C9M 0.8654
196 CHQ 0.8653
197 BB4 0.8652
198 SHG 0.8644
199 GI2 0.8644
200 GIM 0.8644
201 W81 0.8640
202 8WT 0.8638
203 KMY 0.8638
204 MD6 0.8637
205 NDM 0.8636
206 6Q3 0.8635
207 GPM 0.8635
208 P7Y 0.8633
209 4AV 0.8631
210 L07 0.8631
211 XEN 0.8629
212 MBG 0.8628
213 JYE 0.8620
214 ASE 0.8616
215 EYM 0.8615
216 61M 0.8611
217 APS 0.8603
218 N1E 0.8603
219 K82 0.8599
220 M5H 0.8598
221 5WN 0.8597
222 NTZ 0.8597
223 DTR 0.8597
224 F34 0.8596
225 H4B NO 0.8593
226 5V7 0.8587
227 RD4 0.8586
228 AEH 0.8586
229 LLG 0.8582
230 QBM 0.8581
231 52F 0.8571
232 15L 0.8570
233 B61 0.8570
234 149 0.8569
235 HA5 0.8568
236 M1H 0.8563
237 GCW 0.8561
238 GRX 0.8554
239 TL6 0.8548
240 8ZE 0.8548
241 SNG 0.8542
242 XQI 0.8542
243 AY4 0.8540
244 TB8 0.8540
245 1GN 0.8525
246 M9N 0.8525
247 C2Y 0.8524
248 OSB 0.8509
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5H9O; Ligand: OXM; 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: 5h9o.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5H9O; Ligand: GLC; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 5h9o.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4B9Z GLC GLC AC1 38.0661
2 3L4U DSK 38.7398
3 3WEO GLC GLC GLC GLC GLC GLC AC1 38.9732
4 5NN6 MIG 40.7235
5 3LPP KTL 43.7573
6 3LPP KTL 43.7573
7 3MKK BGC GLC 46.8468
Pocket No.: 3; Query (leader) PDB : 5H9O; Ligand: GLC; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 5h9o.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4AMW 5DI 33.7223
2 4B9Z GLC GLC AC1 38.0661
3 3WEO GLC GLC GLC GLC GLC GLC AC1 38.9732
4 5NN6 MIG 40.7235
5 3MKK BGC GLC 46.8468
6 3MKK GLC BGC 46.8468
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