Receptor
PDB id Resolution Class Description Source Keywords
1BAG 2.5 Å EC: 3.2.1.1 ALPHA-AMYLASE FROM BACILLUS SUBTILIS COMPLEXED WITH MALTOPEN BACILLUS SUBTILIS ALPHA-AMYLASE BACILLUS SUBTILIS MALTOPENTAOSE CATALYTIC-SMUTANT
Ref.: CRYSTAL STRUCTURE OF A CATALYTIC-SITE MUTANT ALPHA-FROM BACILLUS SUBTILIS COMPLEXED WITH MALTOPENTAOSE J.MOL.BIOL. V. 277 393 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:431;
A:432;
A:433;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
BGC GLC GLC GLC GLC B:1;
Valid;
none;
submit data
828.72 n/a O(CC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UA7 2.21 Å EC: 3.2.1.1 CRYSTAL STRUCTURE ANALYSIS OF ALPHA-AMYLASE FROM BACILLUS SU COMPLEXED WITH ACARBOSE BACILLUS SUBTILIS BETA-ALPHA-BARRELS ACARBOSE GREEK-KEY MOTIF HYDROLASE
Ref.: CRYSTAL STRUCTURE OF BACILLUS SUBTILIS ALPHA-AMYLAS COMPLEX WITH ACARBOSE J.BACTERIOL. V. 185 6981 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1UA7 ic50 = 0.2 uM BGC G6D GLC ACI GLD ACI n/a n/a
2 1BAG - BGC GLC GLC GLC GLC n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1UA7 ic50 = 0.2 uM BGC G6D GLC ACI GLD ACI n/a n/a
2 1BAG - BGC GLC GLC GLC GLC n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1UA7 ic50 = 0.2 uM BGC G6D GLC ACI GLD ACI n/a n/a
2 1BAG - BGC GLC GLC GLC GLC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC GLC GLC GLC GLC; Similar ligands found: 96
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GLC GLC GLC GLC GLC 1 1
2 BGC GLC GLC GLC GLC 1 1
3 AHR AHR AHR AHR 0.744681 0.857143
4 AHR AHR AHR AHR AHR AHR 0.744681 0.857143
5 AHR AHR AHR AHR AHR 0.744681 0.857143
6 AHR AHR 0.717391 0.857143
7 BGC GLC GLC 0.684211 1
8 MMA MAN 0.666667 0.942857
9 BMA MAN MAN 0.649123 1
10 BGC GLC GLC GLC 0.639344 1
11 GLC GLC GLC GLC GLC 0.639344 1
12 BGC BGC BGC BGC 0.59375 1
13 GLC GLC GLC 0.571429 0.942857
14 MAN MAN MAN MAN MAN MAN MAN 0.56338 1
15 GAL NAG 0.539683 0.733333
16 GLC FRU GLA GLA 0.538462 0.891892
17 GLC FRU GLA GLA GLA 0.538462 0.891892
18 BMA BMA BMA BMA GLA 0.530303 1
19 MAN MAN MAN 0.529412 0.970588
20 Z9N GLC 0.525424 0.842105
21 MMA MAN MAN 0.52381 0.942857
22 FRU GLC GLA 0.523077 0.891892
23 MAN BMA MAN MAN MAN MAN MAN 0.506494 0.942857
24 MAN MAN BMA 0.5 0.942857
25 NGB 0.492754 0.622642
26 GLA 0.488889 0.848485
27 BGC 0.488889 0.848485
28 BGC GAL 0.488889 0.848485
29 GAL 0.488889 0.848485
30 GIV 0.488889 0.848485
31 WOO 0.488889 0.848485
32 GAL GAL 0.488889 0.848485
33 ALL 0.488889 0.848485
34 GLC GLC 0.488889 0.848485
35 MAN 0.488889 0.848485
36 GLC 0.488889 0.848485
37 BMA 0.488889 0.848485
38 GXL 0.488889 0.848485
39 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.485294 1
40 AHR AHR AHR 0.483333 0.805556
41 GLC FRU GLA 0.478873 0.891892
42 H1M MAN MAN 0.478261 0.868421
43 BMA MAN MAN MAN 0.464789 0.916667
44 BMA MAN MAN MAN MAN 0.459459 0.942857
45 RGG 0.454545 0.882353
46 NOJ BGC 0.451613 0.695652
47 DEG 0.446429 0.769231
48 1GN ACY GAL 1GN BGC ACY GAL BGC 0.445783 0.6875
49 IFM MAN 0.444444 0.711111
50 EMZ 0.44 0.783784
51 M6D 0.433962 0.674419
52 A6P 0.433962 0.674419
53 G6P 0.433962 0.674419
54 BGP 0.433962 0.674419
55 BG6 0.433962 0.674419
56 M6P 0.433962 0.674419
57 DGD 0.433735 0.733333
58 GAL SO4 GAL 0.432836 0.66
59 J5B 0.431034 0.789474
60 GAL GLA 0.431034 1
61 EBQ 0.431034 0.789474
62 BGC BGC BGC XYS 0.426667 0.942857
63 GLC GLC GLC GLC BGC GLC GLC 0.42623 1
64 MAN BMA BMA BMA BMA BMA BMA 0.42623 1
65 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.42623 1
66 BMA Z4Y NAG 0.425 0.717391
67 JZR 0.423729 0.714286
68 BHG 0.423729 0.714286
69 HEX GLC 0.423729 0.714286
70 YZ0 MAN MAN NAG MAN 0.418605 0.702128
71 B7G 0.416667 0.738095
72 KGM 0.416667 0.738095
73 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.41573 0.733333
74 Z4R MAN MAN 0.415584 0.846154
75 BGC BGC BGC XYS XYS GAL GAL 0.414634 0.942857
76 BGC BGC XYS XYS GAL 0.414634 0.942857
77 GYP 0.411765 0.857143
78 AMG 0.411765 0.857143
79 MBG 0.411765 0.857143
80 MMA 0.411765 0.857143
81 BGC BGC BGC XYS BGC XYS XYS 0.410256 0.942857
82 HSJ 0.409836 0.738095
83 BOG 0.409836 0.738095
84 BNG 0.409836 0.738095
85 GLC GLC XYS XYS 0.408451 0.914286
86 G1P 0.407407 0.697674
87 GL1 0.407407 0.697674
88 M1P 0.407407 0.697674
89 XGP 0.407407 0.697674
90 6SA 0.40625 0.733333
91 NAG BMA MAN MAN MAN MAN MAN 0.405063 0.868421
92 FUC GAL 0.403226 0.941176
93 SER MAN 0.403226 0.72093
94 NAG GAL BGC GAL 0.402597 0.733333
95 BGC BGC XYS GAL 0.4 0.942857
96 BQZ 0.4 0.909091
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC GLC GLC GLC GLC; Similar ligands found: 4
No: Ligand Similarity coefficient
1 ARE 0.9260
2 GLC GLC AGL HMC GLC 0.9228
3 BGC GLC DAF GLC 0.9160
4 GLC GLC GLC SGC PO4 GLC 0.9121
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UA7; Ligand: BGC G6D GLC ACI GLD ACI; 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: 1ua7.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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