Receptor
PDB id Resolution Class Description Source Keywords
1E40 2.2 Å EC: 3.2.1.1 TRIS/MALTOTRIOSE COMPLEX OF CHIMAERIC AMYLASE FROM B. AMYLOLIQUEFACIENS AND B. LICHENIFORMIS AT 2.2A BACILLUS AMYLOLIQUEFACIENS HYDROLASE AMYLASE FAMILY 13 MALTOTRIOSE TRIS 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
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...
GLC GLC GLC A:801;
Valid;
none;
submit data
504.438 n/a O1C(O...
NA A:505;
Part of Protein;
none;
submit data
22.99 Na [Na+]
TRS A:601;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
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: GLC GLC GLC; Similar ligands found: 169
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC GLC GLC GLC BGC 1 1
2 GLC GLC GLC 1 1
3 MAN MAN MAN 1 1
4 GLC GLC GLC GLC BGC 1 1
5 MLB 0.953488 1
6 MAN BMA 0.953488 1
7 GLA GLC 0.953488 1
8 BMA GLA 0.953488 1
9 BGC GLA 0.953488 1
10 LAK 0.953488 1
11 GAL GAL 0.953488 1
12 GLA BGC 0.953488 1
13 GLA BMA 0.953488 1
14 AHR AHR AHR 0.744681 0.857143
15 FUB AHR AHR 0.744681 0.857143
16 MAN MAN MAN MAN 0.736842 1
17 MAN MAN BMA MAN 0.736842 1
18 FUB AHR 0.717391 0.857143
19 AHR AHR 0.717391 0.857143
20 GLC GLC GLC GLC 0.684211 1
21 MAN MMA 0.666667 0.942857
22 GLC GLC GLC GLC GLC GLC 0.661017 1
23 GLC GLC GLC BGC 0.639344 1
24 M5S 0.612903 1
25 MAN BMA MAN MAN MAN 0.612903 1
26 MAN MAN MAN BMA MAN 0.58209 1
27 BMA BMA GLA BMA BMA 0.530303 1
28 MAN MMA MAN 0.52381 0.942857
29 FRU GLC GLA 0.523077 0.891892
30 RAF 0.523077 0.891892
31 MAN MAN MAN BMA MAN MAN MAN 0.506494 0.942857
32 NGB 0.492754 0.622642
33 GLA 0.488889 0.848485
34 BGC 0.488889 0.848485
35 MAN 0.488889 0.848485
36 ALL 0.488889 0.848485
37 GIV 0.488889 0.848485
38 BMA 0.488889 0.848485
39 GXL 0.488889 0.848485
40 GLC 0.488889 0.848485
41 WOO 0.488889 0.848485
42 GAL 0.488889 0.848485
43 SUC GLA 0.478873 0.891892
44 MAN H1M MAN 0.478261 0.868421
45 BMA BMA MAN 0.474576 0.970588
46 4CQ 0.46875 0.970588
47 WZ2 0.463768 0.868421
48 NAG MAN BMA 0.459459 0.733333
49 NAG MAN MAN 0.459459 0.733333
50 GAL GLC 0.45614 1
51 BGC GLC 0.45614 1
52 CBI 0.45614 1
53 MAL 0.45614 1
54 LAT 0.45614 1
55 LBT 0.45614 1
56 BGC GAL 0.45614 1
57 N9S 0.45614 1
58 B2G 0.45614 1
59 MAL MAL 0.45614 0.970588
60 MAB 0.45614 1
61 BMA GAL 0.45614 1
62 GAL BGC 0.45614 1
63 GLC BGC 0.45614 1
64 GLA GAL 0.45614 1
65 CBK 0.45614 1
66 GLC GAL 0.45614 1
67 BGC BMA 0.45614 1
68 GLA GLA 0.45614 1
69 BMA BMA 0.45614 1
70 RGG 0.454545 0.882353
71 WZ3 0.450704 0.916667
72 DEG 0.446429 0.769231
73 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.445783 0.6875
74 1GN ACY GAL ACY 1GN BGC GAL BGC 0.445783 0.6875
75 DMJ MAN 0.444444 0.727273
76 BMA BMA BMA BMA BMA BMA MAN 0.444444 0.970588
77 MAN BMA BMA BMA BMA BMA 0.444444 0.970588
78 NAG BMA MAN MAN MAN MAN 0.444444 0.733333
79 NOJ BGC 0.444444 0.727273
80 GLC BGC BGC BGC XYS BGC XYS XYS 0.4375 0.916667
81 IFM MAN 0.4375 0.744186
82 M6D 0.433962 0.674419
83 G6P 0.433962 0.674419
84 BG6 0.433962 0.674419
85 M6P 0.433962 0.674419
86 A6P 0.433962 0.674419
87 BGP 0.433962 0.674419
88 DGD 0.433735 0.733333
89 LB2 0.431034 1
90 MAN GLC 0.431034 1
91 M3M 0.431034 1
92 EBQ 0.431034 0.837838
93 EBG 0.431034 0.837838
94 BGC BGC XYS BGC 0.426667 0.942857
95 CT3 0.42623 1
96 MLR 0.42623 1
97 GLC GLC BGC GLC GLC GLC GLC 0.42623 1
98 CEY 0.42623 1
99 GLC BGC GLC 0.42623 1
100 GLC GAL GAL 0.42623 1
101 GLC GLC GLC GLC GLC GLC GLC GLC 0.42623 1
102 GLC GLC BGC 0.42623 1
103 GLC GLC GLC GLC GLC GLC GLC 0.42623 1
104 BGC GLC GLC GLC GLC 0.42623 1
105 MAN MAN BMA BMA BMA BMA 0.42623 1
106 B4G 0.42623 1
107 MAN BMA BMA BMA BMA 0.42623 1
108 CEX 0.42623 1
109 BMA BMA BMA BMA BMA 0.42623 1
110 DXI 0.42623 1
111 GLC BGC BGC BGC BGC BGC 0.42623 1
112 CTT 0.42623 1
113 CTR 0.42623 1
114 BMA BMA BMA 0.42623 1
115 GLC GLC GLC GLC GLC 0.42623 1
116 BGC GLC GLC 0.42623 1
117 GLC BGC BGC 0.42623 1
118 MAN BMA BMA 0.42623 1
119 MTT 0.42623 1
120 BMA BMA BMA BMA BMA BMA 0.42623 1
121 BGC GLC GLC GLC GLC GLC GLC 0.42623 1
122 CE5 0.42623 1
123 BMA MAN BMA 0.42623 1
124 BGC GLC GLC GLC 0.42623 1
125 GLA GAL GLC 0.42623 1
126 GAL GAL GAL 0.42623 1
127 CE6 0.42623 1
128 GLC BGC BGC BGC BGC 0.42623 1
129 BGC BGC BGC BGC BGC BGC 0.42623 1
130 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.42623 1
131 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.42623 1
132 MT7 0.42623 1
133 BGC BGC BGC GLC 0.42623 1
134 CE8 0.42623 1
135 HEX GLC 0.423729 0.714286
136 BHG 0.423729 0.714286
137 GLC HEX 0.423729 0.714286
138 JZR 0.423729 0.714286
139 TRE 0.42 1
140 WZ5 0.418605 0.702128
141 GAL GAL SO4 0.41791 0.702128
142 KGM 0.416667 0.738095
143 B7G 0.416667 0.738095
144 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.41573 0.733333
145 BGC BGC 0.413793 1
146 2M4 0.413793 1
147 MAN MAN 0.413793 1
148 MMA 0.411765 0.857143
149 AMG 0.411765 0.857143
150 MBG 0.411765 0.857143
151 GYP 0.411765 0.857143
152 GLC BGC BGC XYS BGC XYS XYS 0.410256 0.942857
153 BGC BGC BGC XYS BGC XYS XYS 0.410256 0.942857
154 BGC BGC XYS BGC XYS BGC XYS 0.410256 0.942857
155 SER MAN 0.409836 0.775
156 BOG 0.409836 0.738095
157 BNG 0.409836 0.738095
158 HSJ 0.409836 0.738095
159 GLC GLC XYS XYS 0.408451 0.914286
160 GL1 0.407407 0.697674
161 M1P 0.407407 0.697674
162 XGP 0.407407 0.697674
163 G1P 0.407407 0.697674
164 6SA 0.40625 0.733333
165 AXR BXY BXY BXX 0.405405 0.789474
166 NAG BMA MAN MAN MAN MAN MAN 0.405063 0.868421
167 GAL FUC 0.403226 0.941176
168 GAL BGC NAG GAL 0.402597 0.733333
169 GAL BGC BGC XYS 0.4 0.942857
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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