Receptor
PDB id Resolution Class Description Source Keywords
1E3Z 1.93 Å EC: 3.2.1.1 ACARBOSE COMPLEX OF CHIMAERIC AMYLASE FROM B. AMYLOLIQUEFACIENS AND B. LICHENIFORMIS AT 1.93A BACILLUS AMYLOLIQUEFACIENS HYDROLASE AMYLASE FAMILY 13 ACARBOSE COMPLEX
Ref.: STRUCTURAL ANALYSIS OF A CHIMERIC BACTERIAL ALPHA-AMYLASE. HIGH RESOLUTION ANALYSIS OF NATIVE AND LIGAND COMPLEXES BIOCHEMISTRY V. 39 9099 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC A:801;
Valid;
none;
submit data
1579.54 n/a O(C1O...
CA A:501;
A:502;
A:503;
A:504;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
NA A:505;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1E3Z 1.93 Å EC: 3.2.1.1 ACARBOSE COMPLEX OF CHIMAERIC AMYLASE FROM B. AMYLOLIQUEFACIENS AND B. LICHENIFORMIS AT 1.93A BACILLUS AMYLOLIQUEFACIENS HYDROLASE AMYLASE FAMILY 13 ACARBOSE COMPLEX
Ref.: STRUCTURAL ANALYSIS OF A CHIMERIC BACTERIAL ALPHA-AMYLASE. HIGH RESOLUTION ANALYSIS OF NATIVE AND LIGAND COMPLEXES BIOCHEMISTRY V. 39 9099 2000
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1E3Z - ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC n/a n/a
2 1E40 - GLC GLC GLC 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 11 families.
1 2GJP - GLC C6 H12 O6 C([C@@H]1[....
2 1W9X - BGC GLC AC1 GLC GLC GLC AC1 n/a n/a
3 1E3Z - ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC n/a n/a
4 1E40 - GLC GLC GLC n/a n/a
5 2D3N - GLC C6 H12 O6 C([C@@H]1[....
6 2D3L - GLC C6 H12 O6 C([C@@H]1[....
7 1WPC - GLC GLC 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 10 families.
1 2GJP - GLC C6 H12 O6 C([C@@H]1[....
2 1W9X - BGC GLC AC1 GLC GLC GLC AC1 n/a n/a
3 1E3Z - ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC n/a n/a
4 1E40 - GLC GLC GLC n/a n/a
5 2D3N - GLC C6 H12 O6 C([C@@H]1[....
6 2D3L - GLC C6 H12 O6 C([C@@H]1[....
7 1WPC - GLC GLC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC; Similar ligands found: 85
No: Ligand ECFP6 Tc MDL keys Tc
1 ACI G6D GLC ACI G6D GLC GLC 1 1
2 HSD G6D GLC HSD G6D GLC GLC 1 1
3 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 1 1
4 HSD G6D GLC HSD G6D GLC BGC 1 1
5 ACR GLC GLC GLC GLC 0.878049 0.957447
6 ACR GLC 0.878049 0.957447
7 GLC GLC AGL HMC GLC 0.831461 0.957447
8 GLC GLC DAF BGC 0.831461 0.957447
9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.831461 0.978723
10 ACR GLC GLC GLC 0.831461 0.957447
11 GLC GLC ACI G6D GLC GLC 0.831461 0.957447
12 AGL GLC HMC AGL GLC BGC 0.795699 0.978723
13 GLC ACI G6D GLC 0.786517 0.957447
14 GLC ACI GLD GAL 0.786517 0.957447
15 BGC GLC DAF GLC GLC GLC DAF 0.72 0.979167
16 7SA 0.571429 0.958333
17 ACR 0.534653 0.916667
18 QPS 0.534653 0.916667
19 DAF GLC GLC 0.52 0.854167
20 ACI GLD GLC GAL 0.52 0.854167
21 DAF BGC GLC 0.52 0.854167
22 AAO 0.509259 0.916667
23 ARE 0.509259 0.916667
24 ACG 0.504587 0.916667
25 AC1 GLC AC1 BGC 0.485981 0.895833
26 GLC GLC G6D ACI GLC GLC GLC 0.485981 0.854167
27 DAF GLC DAF GLC GLC 0.485981 0.895833
28 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.485981 0.895833
29 ACI G6D GLC ACI G6D BGC 0.485981 0.895833
30 ACI GLD GLC ACI G6D BGC 0.485981 0.895833
31 BGC GLC AC1 GLC GLC GLC AC1 0.485981 0.895833
32 3SA 0.485149 0.916667
33 DAF BGC 0.47 0.854167
34 DAF GLC 0.47 0.854167
35 ABC 0.46087 0.916667
36 GLC GLC GLC G6D ADH GLC 0.451327 0.9
37 GLC AGL GLC HMC 0.45045 0.897959
38 GLC ACI G6D BGC 0.448598 0.854167
39 GLC G6D ACI GLC 0.448598 0.854167
40 GLC G6D ADH GLC 0.448598 0.854167
41 GLC ACI GLD GLC 0.448598 0.854167
42 QV4 0.445455 0.916667
43 HMC AGL GLC 0.428571 0.897959
44 6SA 0.42623 0.916667
45 IAB 0.418803 0.916667
46 GLC BGC BGC BGC BGC BGC 0.41573 0.702128
47 BGC GLC GLC GLC GLC 0.41573 0.702128
48 MAN MAN BMA BMA BMA BMA 0.41573 0.702128
49 GLC GAL GAL 0.41573 0.702128
50 BGC BGC BGC BGC BGC BGC 0.41573 0.702128
51 MAN BMA BMA BMA BMA 0.41573 0.702128
52 BGC GLC GLC 0.41573 0.702128
53 CE5 0.41573 0.702128
54 CE6 0.41573 0.702128
55 GLA GAL GLC 0.41573 0.702128
56 CTT 0.41573 0.702128
57 DXI 0.41573 0.702128
58 CTR 0.41573 0.702128
59 BGC BGC BGC GLC 0.41573 0.702128
60 GLC BGC BGC BGC BGC 0.41573 0.702128
61 BMA BMA BMA BMA BMA BMA 0.41573 0.702128
62 GLC GLC BGC 0.41573 0.702128
63 MTT 0.41573 0.702128
64 BMA BMA BMA BMA BMA 0.41573 0.702128
65 CEX 0.41573 0.702128
66 BGC GLC GLC GLC GLC GLC GLC 0.41573 0.702128
67 B4G 0.41573 0.702128
68 GAL GAL GAL 0.41573 0.702128
69 GLC GLC GLC GLC GLC GLC GLC 0.41573 0.702128
70 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.41573 0.702128
71 MT7 0.41573 0.702128
72 GLC GLC BGC GLC GLC GLC GLC 0.41573 0.702128
73 CT3 0.41573 0.702128
74 BMA BMA BMA 0.41573 0.702128
75 BGC GLC GLC GLC 0.41573 0.702128
76 GLC GLC GLC GLC GLC 0.41573 0.702128
77 MLR 0.41573 0.702128
78 CE8 0.41573 0.702128
79 BMA MAN BMA 0.41573 0.702128
80 MAN BMA BMA 0.41573 0.702128
81 CEY 0.41573 0.702128
82 GLC BGC BGC 0.41573 0.702128
83 GLC BGC GLC 0.41573 0.702128
84 GLC GLC GLC GLC GLC GLC GLC GLC 0.41573 0.702128
85 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.41573 0.702128
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1E3Z; Ligand: ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC; Similar sites found: 33
This union binding pocket(no: 1) in the query (biounit: 1e3z.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GJW MAL 0.01326 0.42449 2.07039
2 4M51 BEZ 0.01615 0.42277 3.0445
3 3W9F I3P 0.04998 0.40989 3.07692
4 3CZG GLC 0.007972 0.44508 3.10559
5 2FHF GLC GLC GLC GLC 0.0004218 0.45158 4.14079
6 5CGM MAL 0.006066 0.43751 4.14079
7 2DVZ GLU 0.03325 0.40391 5.41401
8 1ESW ACR 0.01312 0.42075 5.59006
9 2WW2 SWA 0.005475 0.45701 5.7971
10 3MBC NAP 0.013 0.44097 5.7971
11 3AXI GLC 0.00009354 0.51038 8.07453
12 1C3M MAN MAN 0.02759 0.41595 8.16327
13 3K8L CEY 0.00003411 0.50506 8.90269
14 3K8L MT7 0.0001195 0.4629 8.90269
15 2PWG CTS 0.00008926 0.50609 9.31677
16 4HPH SUC 0.0000143 0.40147 9.31677
17 5JBE GLC GLC GLC GLC GLC 0.00000264 0.49789 10.559
18 3UER BTU 0.0000249 0.55637 13.5878
19 3EDF ACX 0.0000127 0.42714 14.0787
20 3EDF CE6 0.00001959 0.42661 14.0787
21 3WY2 BGC 0.0000155 0.54083 15.735
22 1JDC GLC GLC GLC GLC 0.0000003126 0.47717 17.4825
23 5BRP PNG 0.01517 0.43179 19.2547
24 3KLL MAL 0.001831 0.40666 22.5673
25 4TVD BGC 0.0000002695 0.69566 23.6025
26 3VM7 GLC 0.000000562 0.69788 26.7081
27 1J0I GLC GLC GLC 0.0001073 0.5312 29.1925
28 1QHO ABD 0.000002226 0.48869 29.1925
29 1LWJ ACG 0.000005944 0.43782 34.6939
30 8CGT TM6 0.000009106 0.53449 35.8178
31 3BMW GLC GLC G6D ACI GLC GLC GLC 0.000001093 0.46571 37.2671
32 1UKQ GLC ACI G6D GLC 0.00002503 0.50612 37.6812
33 2CXG GLC G6D ACI GLC 0.00002023 0.47225 40.9938
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