Receptor
PDB id Resolution Class Description Source Keywords
1UA7 2.21 Å EC: 3.2.1.1 CRYSTAL STRUCTURE ANALYSIS OF ALPHA-AMYLASE FROM BACILLUS SUBTILIS COMPLEXED WITH ACARBOSE BACILLUS SUBTILIS BETA-ALPHA-BARRELS ACARBOSE GREEK-KEY MOTIF HYDROLASE
Ref.: CRYSTAL STRUCTURE OF BACILLUS SUBTILIS ALPHA-AMYLASE IN COMPLEX WITH ACARBOSE J.BACTERIOL. V. 185 6981 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACI GLD GLC ACI G6D BGC A:501;
Valid;
none;
ic50 = 0.2 uM
954.967 n/a O(C1O...
CA A:601;
A:602;
A:603;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
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 SUBTILIS COMPLEXED WITH ACARBOSE BACILLUS SUBTILIS BETA-ALPHA-BARRELS ACARBOSE GREEK-KEY MOTIF HYDROLASE
Ref.: CRYSTAL STRUCTURE OF BACILLUS SUBTILIS ALPHA-AMYLASE IN 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 14 families.
1 1UA7 ic50 = 0.2 uM ACI GLD GLC ACI G6D BGC n/a n/a
2 1BAG - GLC GLC GLC GLC BGC 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 11 families.
1 1UA7 ic50 = 0.2 uM ACI GLD GLC ACI G6D BGC n/a n/a
2 1BAG - GLC GLC GLC GLC BGC 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 10 families.
1 1UA7 ic50 = 0.2 uM ACI GLD GLC ACI G6D BGC n/a n/a
2 1BAG - GLC GLC GLC GLC BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACI GLD GLC ACI G6D BGC; Similar ligands found: 108
No: Ligand ECFP6 Tc MDL keys Tc
1 DAF GLC DAF GLC GLC 1 1
2 BGC GLC AC1 GLC GLC GLC AC1 1 1
3 ACI GLD GLC ACI G6D BGC 1 1
4 AC1 GLC AC1 BGC 1 1
5 ACI G6D GLC ACI G6D BGC 1 1
6 ACI GLD GLC GLC GLC ACI GLD GLC GAL 1 1
7 DAF BGC GLC 0.909091 0.954545
8 DAF GLC GLC 0.909091 0.954545
9 ACI GLD GLC GAL 0.909091 0.954545
10 GLC GLC G6D ACI GLC GLC GLC 0.855422 0.954545
11 DAF BGC 0.844156 0.954545
12 DAF GLC 0.844156 0.954545
13 GLC ACI GLD GLC 0.807229 0.954545
14 GLC G6D ACI GLC 0.807229 0.954545
15 GLC ACI G6D BGC 0.807229 0.954545
16 GLC G6D ADH GLC 0.807229 0.954545
17 BGC GLC DAF GLC GLC GLC DAF 0.721649 0.916667
18 ACR GLC 0.536082 0.854167
19 ACR GLC GLC GLC GLC 0.536082 0.854167
20 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.504762 0.875
21 TXT 0.5 0.891304
22 GAC 0.5 0.891304
23 GLC GLC AGL HMC GLC 0.490566 0.854167
24 GLC GLC DAF BGC 0.490566 0.854167
25 GLC GLC ACI G6D GLC GLC 0.490566 0.854167
26 ACR GLC GLC GLC 0.490566 0.854167
27 HSD G6D GLC HSD G6D GLC BGC 0.485981 0.895833
28 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.485981 0.895833
29 HSD G6D GLC HSD G6D GLC GLC 0.485981 0.895833
30 ACI G6D GLC ACI G6D GLC GLC 0.485981 0.895833
31 AGL GLC HMC AGL GLC BGC 0.459459 0.875
32 CE6 0.457831 0.75
33 CTR 0.457831 0.75
34 CE8 0.457831 0.75
35 MAN BMA BMA BMA BMA 0.457831 0.75
36 BGC BGC BGC BGC BGC BGC 0.457831 0.75
37 GLC GAL GAL 0.457831 0.75
38 MAN MAN BMA BMA BMA BMA 0.457831 0.75
39 MAN BMA BMA 0.457831 0.75
40 MLR 0.457831 0.75
41 BGC BGC BGC GLC 0.457831 0.75
42 BMA BMA BMA 0.457831 0.75
43 BGC GLC GLC GLC 0.457831 0.75
44 CE5 0.457831 0.75
45 GLC GLC GLC GLC GLC 0.457831 0.75
46 DXI 0.457831 0.75
47 GLC BGC BGC BGC BGC BGC 0.457831 0.75
48 GLA GAL GLC 0.457831 0.75
49 BGC GLC GLC 0.457831 0.75
50 BGC GLC GLC GLC GLC 0.457831 0.75
51 GLC BGC GLC 0.457831 0.75
52 CEY 0.457831 0.75
53 GLC GLC BGC 0.457831 0.75
54 GLC BGC BGC 0.457831 0.75
55 GLC GLC BGC GLC GLC GLC GLC 0.457831 0.75
56 BMA BMA BMA BMA BMA BMA 0.457831 0.75
57 CT3 0.457831 0.75
58 GLC GLC GLC GLC GLC GLC GLC GLC 0.457831 0.75
59 GLC BGC BGC BGC BGC 0.457831 0.75
60 MT7 0.457831 0.75
61 MTT 0.457831 0.75
62 CTT 0.457831 0.75
63 BMA BMA BMA BMA BMA 0.457831 0.75
64 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.457831 0.75
65 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.457831 0.75
66 GLC GLC GLC GLC GLC GLC GLC 0.457831 0.75
67 GAL GAL GAL 0.457831 0.75
68 B4G 0.457831 0.75
69 CEX 0.457831 0.75
70 BGC GLC GLC GLC GLC GLC GLC 0.457831 0.75
71 BMA MAN BMA 0.457831 0.75
72 BMA BMA BMA BMA BMA BMA MAN 0.453488 0.733333
73 MAN BMA BMA BMA BMA BMA 0.453488 0.733333
74 GLC ACI G6D GLC 0.45283 0.854167
75 GLC ACI GLD GAL 0.45283 0.854167
76 GLC GAL FUC 0.434783 0.772727
77 LAT FUC 0.434783 0.772727
78 BGC GAL FUC 0.434783 0.772727
79 FUC GAL GLC 0.434783 0.772727
80 FUC LAT 0.434783 0.772727
81 BGC BGC BGC BGC 0.428571 0.75
82 BGC BGC BGC BGC BGC BGC BGC BGC 0.428571 0.75
83 ABD 0.417476 0.833333
84 NGA GAL BGC 0.412371 0.816327
85 GLA GAL 0.409639 0.75
86 MAL 0.409639 0.75
87 MAB 0.409639 0.75
88 BGC GAL 0.409639 0.75
89 GAL GLC 0.409639 0.75
90 BMA GAL 0.409639 0.75
91 GAL BGC 0.409639 0.75
92 CBK 0.409639 0.75
93 BMA BMA 0.409639 0.75
94 MAL MAL 0.409639 0.733333
95 CBI 0.409639 0.75
96 B2G 0.409639 0.75
97 BGC GLC 0.409639 0.75
98 GLA GLA 0.409639 0.75
99 BGC BMA 0.409639 0.75
100 GLC BGC 0.409639 0.75
101 GLC GAL 0.409639 0.75
102 LAT 0.409639 0.75
103 N9S 0.409639 0.75
104 LBT 0.409639 0.75
105 BMA BMA GLA BMA BMA 0.40625 0.75
106 BGC BGC GLC 0.404494 0.75
107 QPS 0.401869 0.816327
108 ACR 0.401869 0.816327
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UA7; Ligand: ACI GLD GLC ACI G6D BGC; Similar sites found: 32
This union binding pocket(no: 1) in the query (biounit: 1ua7.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4S3R 7SA 0.001166 0.43546 1.89573
2 2D3N GLC 0.000004545 0.53861 2.60664
3 2D3N GLC GLC GLC GLC GLC GLC 0.00000543 0.53861 2.60664
4 2D3N GLC GLC GLC GLC 0.00000641 0.53861 2.60664
5 4TVD BGC 0.000003319 0.41415 3.08057
6 2Z9I GLY ALA THR VAL 0.00961 0.4376 4.32099
7 4HPH SUC 0.00001775 0.44801 5.92417
8 2GDV BGC 0.00002155 0.46018 6.3981
9 2PWG CTS 0.00007214 0.4454 6.3981
10 2FHF GLC GLC GLC GLC 0.000005059 0.52156 7.34597
11 3AXI GLC 0.00005023 0.44505 7.58294
12 3KLL MAL 0.00003396 0.50061 7.81991
13 4U31 MVP 0.001073 0.43695 8.76777
14 1JG9 GLC 0.00008466 0.49959 9.00474
15 3K8L MT7 0.00002704 0.49797 9.00474
16 3K8L CEY 0.00001374 0.49661 9.00474
17 5JBE GLC GLC GLC GLC GLC 0.0002337 0.46858 9.24171
18 3UER BTU 0.000006136 0.45698 9.24171
19 3WY2 BGC 0.000006362 0.48234 13.5071
20 2ZID GLC GLC GLC 0.00002371 0.45154 13.5071
21 1J0I GLC GLC GLC 0.000007547 0.45236 15.4028
22 3EDF ACX 0.000001479 0.51602 15.6398
23 3EDF CE6 0.00000218 0.51602 15.6398
24 1VB9 GLC GLC GLC GLC GLC GLC 0.00001051 0.47727 15.6398
25 1UKQ GLC ACI G6D GLC 0.00000003304 0.6068 16.8246
26 1QHO ABD 0.00000009587 0.59572 17.7725
27 3VM7 GLC 0.00000007136 0.40603 22.0379
28 2CXG GLC G6D ACI GLC 0.00000004238 0.62332 22.5118
29 3BMW GLC GLC G6D ACI GLC GLC GLC 0.0000000226 0.59054 22.5118
30 1LWJ ACG 0.000001046 0.51876 26.5403
31 1JDC GLC GLC GLC GLC 0.000005169 0.50129 36.7299
32 8CGT TM6 0.00000002126 0.59926 40.0474
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