Receptor
PDB id Resolution Class Description Source Keywords
4E2O 2.1 Å EC: 3.2.1.1 CRYSTAL STRUCTURE OF ALPHA-AMYLASE FROM GEOBACILLUS THERMOLE GTA, COMPLEXED WITH ACARBOSE GEOBACILLUS THERMOLEOVORANS TIM BARREL CALCIUM BINDING HYDROLASE-HYDROLASE INHIBITOR C
Ref.: CRYSTAL STRUCTURE OF A COMPACT ALPHA-AMYLASE FROM GEOBACILLUS THERMOLEOVORANS. ENZYME.MICROB.TECHNOL. V. 53 46 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:501;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
ACI G6D GLC ACI G6D BGC A:502;
Valid;
none;
submit data
954.967 n/a O(C1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4E2O 2.1 Å EC: 3.2.1.1 CRYSTAL STRUCTURE OF ALPHA-AMYLASE FROM GEOBACILLUS THERMOLE GTA, COMPLEXED WITH ACARBOSE GEOBACILLUS THERMOLEOVORANS TIM BARREL CALCIUM BINDING HYDROLASE-HYDROLASE INHIBITOR C
Ref.: CRYSTAL STRUCTURE OF A COMPACT ALPHA-AMYLASE FROM GEOBACILLUS THERMOLEOVORANS. ENZYME.MICROB.TECHNOL. V. 53 46 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4E2O - ACI G6D GLC ACI G6D BGC n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 5A2C - MAL C12 H22 O11 C([C@@H]1[....
2 5A2B - MAL C12 H22 O11 C([C@@H]1[....
3 4E2O - ACI G6D GLC ACI G6D BGC n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 5A2C - MAL C12 H22 O11 C([C@@H]1[....
2 5A2B - MAL C12 H22 O11 C([C@@H]1[....
3 4E2O - ACI G6D GLC ACI G6D BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACI G6D 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 : 4E2O; Ligand: ACI G6D GLC ACI G6D BGC; Similar sites found: 37
This union binding pocket(no: 1) in the query (biounit: 4e2o.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4S3R 7SA 0.0002979 0.48549 3.0837
2 1ESW ACR 0.00125 0.41961 3.52423
3 2GDV BGC 0.000002147 0.55481 8.14978
4 3KLL MAL 0.00001814 0.5436 8.14978
5 4TVD BGC 0.00001617 0.56668 8.59031
6 3CZG GLC 0.00004186 0.46093 9.91189
7 3K8L MT7 0.00000004683 0.65554 13.4361
8 3K8L CEY 0.00000002794 0.65286 13.4361
9 3UER BTU 0.0000001296 0.57477 13.8931
10 2FHF GLC GLC GLC GLC 0.000008097 0.54679 15.1982
11 5CGM MAL 0.001278 0.44769 16.7401
12 3KIV ACA 0.009815 0.40003 17.7215
13 2PWG CTS 0.00002342 0.51224 18.9427
14 3AXI GLC 0.00003835 0.50025 19.3833
15 1JG9 GLC 0.000005199 0.58647 20.0441
16 4HPH SUC 0.000005661 0.51999 21.8062
17 3GBE NOJ 0.000001321 0.48796 22.0264
18 1GJW MAL 0.001336 0.41328 22.0264
19 2D3N GLC GLC GLC GLC 0.0000005684 0.62247 24.8899
20 2D3N GLC GLC GLC GLC GLC GLC 0.0000004825 0.62247 24.8899
21 2D3N GLC 0.000000405 0.62247 24.8899
22 1JDC GLC GLC GLC GLC 0.000001491 0.57027 27.0396
23 2ZID GLC GLC GLC 0.000007577 0.52272 31.7181
24 4U31 MVP 0.0003293 0.48346 32.1586
25 5BRP PNG 0.001284 0.46746 32.8194
26 4M56 GLO 0.001643 0.40142 33.9207
27 5DO8 BGC 0.000006037 0.48736 36.7841
28 1LWJ ACG 0.00000006314 0.62814 38.0952
29 3VM7 GLC 0.00000003302 0.45689 41.4097
30 3WY2 BGC 0.0000009047 0.55792 42.511
31 2CXG GLC G6D ACI GLC 0.000000000008356 0.84174 46.0352
32 1UKQ GLC ACI G6D GLC 0.0000000002764 0.74604 46.4758
33 3EDF CE6 0.00000001348 0.66098 46.9163
34 3EDF ACX 0.00000001138 0.66098 46.9163
35 8CGT TM6 0.0000000000364 0.77871 47.1366
36 1VB9 GLC GLC GLC GLC GLC GLC 0.0000000227 0.6444 47.3568
37 1QHO ABD 0.00000000007218 0.78173 48.8987
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