Receptor
PDB id Resolution Class Description Source Keywords
5HJO 2.29 Å EC: 3.2.1.84 MURINE ENDOPLASMIC RETICULUM ALPHA-GLUCOSIDASE II WITH BOUND ANALOGUE MUS MUSCULUS ENZYME GLYCOSYL HYDROLASE GH31 QUALITY CONTROL EXOGLYCOSIDHYDROLASE
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:1016;
C:1008;
A:1011;
A:1016;
A:1015;
C:1017;
C:1014;
C:1010;
A:1007;
A:1010;
C:1015;
A:1009;
C:1012;
C:1011;
A:1008;
C:1009;
A:1013;
C:1013;
 Invalid;
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;
none;
 submit data
46.025 C H2 O2 C(=O)...
CA D:202;
D:203;
B:203;
B:202;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
DGO B:201;
D:201;
 Invalid;
Invalid;
 none;
none;
 submit data
146.141 C6 H10 O4 C1=CO...
NAG NAG BMA MAN E:1;
F:1;
 Invalid;
Invalid;
 none;
none;
 submit data
732.686 n/a O=C(N...
ACT A:1005;
C:1006;
 Invalid;
Invalid;
 none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
EDO C:1007;
A:1006;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
DGO Z61 G:1;
H:1;
 Valid;
Valid;
 none;
none;
 submit data
292.284 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HJO 2.29 Å EC: 3.2.1.84 MURINE ENDOPLASMIC RETICULUM ALPHA-GLUCOSIDASE II WITH BOUND ANALOGUE MUS MUSCULUS ENZYME GLYCOSYL HYDROLASE GH31 QUALITY CONTROL EXOGLYCOSIDHYDROLASE
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 (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5HJO - DGO Z61 n/a n/a
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: DGO Z61; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DGO Z61 1 1
2 DGO MAN 0.483871 0.944444
Similar Ligands (3D)
Ligand no: 1; Ligand: DGO Z61; Similar ligands found: 80
No: Ligand Similarity coefficient
1 GLC IFM 0.9422
2 7D1 MAN 0.9411
3 GLC 7LQ 0.9370
4 GLC GLC 0.9338
5 MAN IFM 0.9315
6 GDQ GLC 0.9295
7 MAN G63 0.9255
8 MAN MNM 0.9246
9 GLC DMJ 0.9239
10 BGC GLC 0.9207
11 MAN MAN 0.9199
12 MAN GLC 0.9152
13 RZM 0.9141
14 XMM 0.9115
15 FRU GLC 0.9080
16 RR7 GLC 0.9057
17 TOP 0.9050
18 DS8 0.9017
19 GLC Z9N 0.9011
20 PNA 0.9004
21 NOJ GLC 0.8995
22 GAL GLA 0.8989
23 DSQ 0.8964
24 GLC BGC 0.8961
25 MA1 GLC 0.8925
26 GAT 0.8883
27 BNY 0.8882
28 SGC GLC 0.8878
29 XYS XYS 0.8876
30 MYG 0.8854
31 ADN 0.8850
32 XYP XYS 0.8849
33 5AD 0.8837
34 TW7 GLC 0.8835
35 XYP GCU 0.8828
36 7W7 0.8793
37 ZEL MAN 0.8790
38 XYP XYP 0.8790
39 MMA MAN 0.8788
40 AHR AHR 0.8785
41 DKX 0.8777
42 TLF 0.8773
43 C4F 0.8768
44 ID8 0.8745
45 MTP 0.8745
46 38E 0.8723
47 3D1 0.8718
48 26A 0.8716
49 NBZ GLA 0.8716
50 AQ1 0.8713
51 NOS 0.8711
52 F9W 0.8708
53 P2C 0.8698
54 9FN 0.8695
55 CJB 0.8693
56 FLF 0.8691
57 GLF B8D 0.8686
58 BGC BGC 0.8682
59 7WD 0.8678
60 XYP XDN 0.8675
61 MBG GLA 0.8675
62 XDL XYP 0.8673
63 KHP 0.8671
64 UA2 0.8668
65 IMH 0.8666
66 BDF GLC 0.8656
67 DIH 0.8653
68 5S9 0.8651
69 1DA 0.8641
70 VDM 0.8637
71 XIL 0.8637
72 IM5 0.8598
73 MHD GAL 0.8593
74 6EN 0.8579
75 FUB FUB 0.8571
76 AD3 0.8570
77 DBS 0.8562
78 A 0.8549
79 WCU 0.8537
80 XIF XYP 0.8536
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HJO; Ligand: DGO Z61; Similar sites found with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 5hjo.bio2) has 16 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 3LPP KTL 43.7573
6 3LPP KTL 43.7573
7 3MKK GLC BGC 46.8468
8 3MKK BGC GLC 46.8468
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