Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT A:1012;
A:1014;
C:1008;
A:1011;
C:1010;
C:1014;
A:1007;
A:1010;
C:1015;
A:1009;
A:1019;
C:1007;
C:1012;
A:1006;
C:1011;
C:1009;
A:1008;
A:1013;
C:1013;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
CA D:201;
D:202;
B:202;
B:203;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
NAG C:1001;
A:1001;
C:1002;
A:1002;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
P6G A:1018;
C:1019;
A:1022;
C:1018;
A:1017;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
282.331 C12 H26 O7 C(COC...
EDO C:1003;
A:1005;
C:1004;
A:1004;
C:1006;
C:1005;
A:1003;
C:1020;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
PG4 C:1016;
D:203;
B:204;
A:1016;
A:1015;
B:201;
C:1017;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
OXM A:1020;
Valid;
none;
submit data
89.05 C2 H3 N O3 C(=O)...
GLC C:1022;
A:1021;
Valid;
Valid;
none;
none;
submit data
180.156 C6 H12 O6 C([C@...
TAR C:1021;
Invalid;
none;
submit data
150.087 C4 H6 O6 [C@H]...
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 - XD3 C12 H20 O8 C1[C@H]([C....
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 - XD3 C12 H20 O8 C1[C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OXM; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 OXM 1 1
2 MLM 0.466667 0.607143
3 PYM 0.461538 0.636364
4 HGY 0.4 0.904762
Ligand no: 2; Ligand: GLC; Similar ligands found: 141
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL 1 1
2 BMA 1 1
3 GXL 1 1
4 GLA 1 1
5 ALL 1 1
6 GLC 1 1
7 BGC 1 1
8 GIV 1 1
9 MAN 1 1
10 WOO 1 1
11 32O 0.653846 0.866667
12 RIB 0.653846 0.866667
13 FUB 0.653846 0.866667
14 Z6J 0.653846 0.866667
15 AHR 0.653846 0.866667
16 BMA BMA MAN 0.545455 0.823529
17 GLA BGC 0.511628 0.848485
18 LAK 0.511628 0.848485
19 BGC GLA 0.511628 0.848485
20 GLA BMA 0.511628 0.848485
21 MAN BMA 0.511628 0.848485
22 GLA GLC 0.511628 0.848485
23 GAL GAL 0.511628 0.848485
24 MLB 0.511628 0.848485
25 BMA GLA 0.511628 0.848485
26 BMA BMA BMA BMA BMA BMA MAN 0.5 0.823529
27 YDR 0.5 0.8
28 MAN BMA BMA BMA BMA BMA 0.5 0.823529
29 GLC GLC GLC GLC BGC 0.488889 0.848485
30 GLC GLC GLC 0.488889 0.848485
31 MAN MAN MAN 0.488889 0.848485
32 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
33 BGP 0.461538 0.675
34 G6P 0.461538 0.675
35 M6P 0.461538 0.675
36 A6P 0.461538 0.675
37 M6D 0.461538 0.675
38 BG6 0.461538 0.675
39 SHG 0.457143 0.875
40 GAF 0.457143 0.875
41 G2F 0.457143 0.875
42 X6X 0.457143 0.777778
43 2FG 0.457143 0.875
44 G3F 0.457143 0.875
45 PA1 0.457143 0.777778
46 1GN 0.457143 0.777778
47 GCS 0.457143 0.777778
48 2H5 0.457143 0.875
49 LB2 0.454545 0.848485
50 BGC BMA 0.454545 0.848485
51 BGC GAL 0.454545 0.848485
52 MAL 0.454545 0.848485
53 GLC GAL 0.454545 0.848485
54 M3M 0.454545 0.848485
55 GLA GAL 0.454545 0.848485
56 MAB 0.454545 0.848485
57 GLC BGC 0.454545 0.848485
58 BMA BMA 0.454545 0.848485
59 LBT 0.454545 0.848485
60 MAL MAL 0.454545 0.823529
61 CBK 0.454545 0.848485
62 GLA GLA 0.454545 0.848485
63 MAN GLC 0.454545 0.848485
64 CBI 0.454545 0.848485
65 N9S 0.454545 0.848485
66 GAL GLC 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 B2G 0.454545 0.848485
69 BGC GLC 0.454545 0.848485
70 LAT 0.454545 0.848485
71 GAL BGC 0.454545 0.848485
72 3MG 0.444444 0.875
73 TCB 0.444444 0.8
74 GLC SGC 0.444444 0.8
75 YIO 0.441176 0.870968
76 2GS 0.432432 0.875
77 BGC BGC 0.431818 0.848485
78 2M4 0.431818 0.848485
79 MAN MAN 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 CT3 0.416667 0.848485
84 GLC BGC GLC 0.416667 0.848485
85 MLR 0.416667 0.848485
86 GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
87 GLC GLC GLC GLC GLC 0.416667 0.848485
88 GAL FUC 0.416667 0.848485
89 BMA BMA BMA 0.416667 0.848485
90 CTR 0.416667 0.848485
91 BGC GLC GLC 0.416667 0.848485
92 BGC GLC GLC GLC GLC 0.416667 0.848485
93 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
94 GLC GAL GAL 0.416667 0.848485
95 B4G 0.416667 0.848485
96 CEX 0.416667 0.848485
97 MAN BMA BMA BMA BMA 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
100 CTT 0.416667 0.848485
101 GLC GLC BGC 0.416667 0.848485
102 DXI 0.416667 0.848485
103 GLC GLC BGC GLC GLC GLC GLC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
107 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
108 MTT 0.416667 0.848485
109 BMA MAN BMA 0.416667 0.848485
110 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
111 CE5 0.416667 0.848485
112 GAL GAL GAL 0.416667 0.848485
113 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
114 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
115 GLA GAL GLC 0.416667 0.848485
116 CE6 0.416667 0.848485
117 GLC BGC BGC BGC BGC 0.416667 0.848485
118 GLC BGC BGC 0.416667 0.848485
119 MAN BMA BMA 0.416667 0.848485
120 MT7 0.416667 0.848485
121 GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
122 CE8 0.416667 0.848485
123 CEY 0.416667 0.848485
124 BGC BGC BGC 0.408163 0.848485
125 BGC BGC BGC BGC BGC 0.408163 0.848485
126 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
127 SGC SGC BGC 0.408163 0.8
128 GLC BGC BGC BGC 0.408163 0.848485
129 BGC BGC BGC ASO BGC BGC ASO 0.408163 0.848485
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 TRE 0.405405 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 BM3 0.404762 0.7
135 NDG 0.404762 0.7
136 NAG 0.404762 0.7
137 HSQ 0.404762 0.7
138 A2G 0.404762 0.7
139 NGA 0.404762 0.7
140 FUB AHR AHR 0.4 0.764706
141 AHR AHR AHR 0.4 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5H9O; Ligand: OXM; Similar sites found: 2
This union binding pocket(no: 1) in the query (biounit: 5h9o.bio1) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EJR HN4 0.0001484 0.51186 6.30105
2 2P8O BVA 0.01037 0.40617 10.2273
Pocket No.: 2; Query (leader) PDB : 5H9O; Ligand: GLC; Similar sites found: 26
This union binding pocket(no: 2) in the query (biounit: 5h9o.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3H55 GLA 0.002076 0.43082 3.40909
2 1UAS GLA 0.001405 0.43041 4.54545
3 5D2H AKG 0.01051 0.40283 4.59364
4 3A23 GAL 0.002055 0.41968 5.68182
5 3KRB NAP 0.01877 0.40824 6.81818
6 5M12 7D0 0.001321 0.43982 9.09091
7 1UKQ GLC ACI G6D GLC 0.01085 0.41442 9.09091
8 5NBW 8SK 0.008231 0.40337 9.09091
9 1SQ5 PAU 0.01615 0.40223 10.2273
10 3S5Y DGJ 0.003382 0.42111 11.5578
11 4NZF ARB 0.002691 0.41494 14.2857
12 1Y0G 8PP 0.04701 0.40025 15.9091
13 2X6T NAP 0.02812 0.40073 20.4545
14 5AEE NSQ 0.0001918 0.48366 23.4694
15 5F7U GLC GLC GLC 0.00001385 0.50751 24.3874
16 3WMX THR 0.006986 0.4023 25
17 5X7Q BGC 0.000007643 0.60619 26.9545
18 2XVL PXN 0.001263 0.40035 28.3547
19 2F2H XTG 0.0000006233 0.61399 30.7891
20 5I0F GLC GLC 0.000003222 0.57199 31.6508
21 4AMW 5DI 0.0000000005787 0.65391 33.7223
22 4B9Z ACR 0.00000000242 0.71507 38.0661
23 3L4U DSK 0.00000000002566 0.81971 38.7398
24 3WEO ACR GLC GLC GLC GLC 0.000000001378 0.74714 38.9732
25 3LPP KTL 0.00000000007092 0.78227 43.7573
26 3MKK GLC BGC 0.0000000001771 0.73698 46.8468
Pocket No.: 3; Query (leader) PDB : 5H9O; Ligand: GLC; Similar sites found: 38
This union binding pocket(no: 3) in the query (biounit: 5h9o.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5I35 ANP 0.01628 0.40883 1.78117
2 4H8N NDP 0.01634 0.42539 2.90323
3 3B2Q ATP 0.01854 0.41442 3.40909
4 3UP3 XCA 0.0308 0.4028 3.7037
5 4NMC FAD 0.04282 0.4111 4.54545
6 4NMC 2OP 0.0412 0.4111 4.54545
7 2FGL XYS XYS XYS 0.004334 0.43299 5.68182
8 3AMN CBK 0.03125 0.40139 5.68182
9 3AMN CBI 0.03125 0.40139 5.68182
10 5G1N PAL 0.01775 0.40344 5.73248
11 1B3X XYP XYP XYP 0.011 0.41183 6.81818
12 5FUE UV4 0.01539 0.40943 6.81818
13 4M73 M72 0.04884 0.40649 6.81818
14 2CER PGI 0.04312 0.40329 6.81818
15 4H6Q TFB 0.0251 0.41568 7.05128
16 4H6Q FAD 0.02408 0.41289 7.05128
17 4XBT FLC 0.01054 0.41513 7.09677
18 2BGS NDP 0.02213 0.41994 7.95455
19 1R87 XYP XYP XYP 0.01089 0.4185 7.95455
20 1V0L XIF XYP 0.005839 0.41829 7.95455
21 1MI3 NAD 0.03079 0.41283 7.95455
22 2GOU FMN 0.03726 0.40981 7.95455
23 5KF6 FAD 0.04524 0.40611 7.95455
24 5KF6 TFB 0.04524 0.40611 7.95455
25 2WU6 DKI 0.02814 0.40533 7.95455
26 5D4Y BXP 0.003736 0.428 9.09091
27 1FH8 XYP XIF 0.005982 0.42031 9.29487
28 1EKX PAL 0.008446 0.4179 9.96785
29 3LGS SAH 0.0241 0.4036 10.2273
30 3LGS ADE 0.0241 0.4036 10.2273
31 1LQA NDP 0.03636 0.41185 12.4277
32 5IH9 6BF 0.04229 0.40932 12.5
33 5C2H 4PX 0.02577 0.42247 13.6364
34 1TIW FAD 0.04951 0.40877 13.6364
35 1TIW TFB 0.04951 0.40877 13.6364
36 4O8A FAD 0.03832 0.40816 13.6364
37 5M58 SAH 0.02725 0.40178 13.6364
38 5E1Q LAT GLA 0.004365 0.42376 14.7727
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