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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 O(CC1...
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 1 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 1 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: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN MAN MAN 1 1
2 BMA MAN MAN 1 1
3 GLC GLC GLC 1 1
4 GLC GLC GLC GLC BGC 1 1
5 GLC GLC GLC GLC GLC BGC 1 1
6 MAN BMA 0.953488 1
7 BMA MAN 0.953488 1
8 BMA GLA 0.953488 1
9 GLA GLC 0.953488 1
10 LAK 0.953488 1
11 GLA BGC 0.953488 1
12 MLB 0.953488 1
13 GAL GAL 0.953488 1
14 MAN MAN 0.953488 1
15 GLC BGC 0.953488 1
16 BGC GLA 0.953488 1
17 GLA BMA 0.953488 1
18 GLC GLC 0.953488 1
19 GAL GLC 0.953488 1
20 BGC GLC 0.953488 1
21 FUB AHR AHR 0.744681 0.857143
22 AHR AHR AHR AHR AHR AHR 0.744681 0.857143
23 MAN MAN BMA MAN 0.736842 1
24 MAN MAN MAN MAN 0.736842 1
25 AHR AHR 0.717391 0.857143
26 FUB AHR 0.717391 0.857143
27 MAN MMA 0.666667 0.942857
28 MAN BMA MAN 0.649123 1
29 GLC GLC GLC BGC 0.639344 1
30 M5S 0.612903 1
31 MAN BMA MAN MAN MAN 0.612903 1
32 MAN MAN MAN BMA MAN 0.58209 1
33 MAN MAN MAN MAN MAN MAN MAN 0.56338 1
34 STW 0.538462 0.891892
35 BMA BMA GLA BMA BMA 0.530303 1
36 MAN MMA MAN 0.52381 0.942857
37 RAF 0.523077 0.891892
38 MAN MAN MAN BMA MAN MAN MAN 0.506494 0.942857
39 NGB 0.492754 0.622642
40 BGC 0.488889 0.848485
41 GXL 0.488889 0.848485
42 GLC 0.488889 0.848485
43 GIV 0.488889 0.848485
44 MAN 0.488889 0.848485
45 BMA 0.488889 0.848485
46 WOO 0.488889 0.848485
47 GLA 0.488889 0.848485
48 GAL 0.488889 0.848485
49 ALL 0.488889 0.848485
50 AHR AHR AHR 0.483333 0.805556
51 SUC GLA 0.478873 0.891892
52 BMA MAN MAN MAN MAN 0.471429 1
53 4CQ 0.46875 0.970588
54 WZ2 0.463768 0.868421
55 NAG MAN MAN 0.459459 0.733333
56 B2G 0.45614 1
57 CBI 0.45614 1
58 LAT 0.45614 1
59 GLA GAL 0.45614 1
60 MAL 0.45614 1
61 GLA GLA 0.45614 1
62 BGC BMA 0.45614 1
63 GLC GAL 0.45614 1
64 BMA GAL 0.45614 1
65 BGC GAL 0.45614 1
66 MAB 0.45614 1
67 GAL BGC 0.45614 1
68 N9S 0.45614 1
69 CBK 0.45614 1
70 LBT 0.45614 1
71 RGG 0.454545 0.882353
72 NOJ BGC 0.451613 0.695652
73 DMJ MAN 0.451613 0.695652
74 WZ3 0.450704 0.916667
75 DEG 0.446429 0.769231
76 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.445783 0.6875
77 1GN ACY GAL ACY 1GN BGC GAL BGC 0.445783 0.6875
78 IFM MAN 0.444444 0.711111
79 EMZ 0.44 0.783784
80 M6P 0.433962 0.674419
81 M6D 0.433962 0.674419
82 BGP 0.433962 0.674419
83 G6P 0.433962 0.674419
84 BG6 0.433962 0.674419
85 A6P 0.433962 0.674419
86 DGD 0.433735 0.733333
87 GAL GAL SO4 0.432836 0.66
88 EBQ 0.431034 0.789474
89 MAN GLC 0.431034 1
90 M3M 0.431034 1
91 EBG 0.431034 0.837838
92 LB2 0.431034 1
93 NGR 0.431034 1
94 BGC BGC XYS BGC 0.426667 0.942857
95 BMA MAN BMA 0.42623 1
96 CTR 0.42623 1
97 CE5 0.42623 1
98 GLC BGC BGC BGC BGC 0.42623 1
99 MT7 0.42623 1
100 BMA BMA BMA 0.42623 1
101 MAN MAN BMA BMA BMA BMA 0.42623 1
102 BMA BMA BMA BMA BMA 0.42623 1
103 MTT 0.42623 1
104 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.42623 1
105 BGC BGC BGC BGC BGC 0.42623 1
106 MLR 0.42623 1
107 BGC GLC GLC 0.42623 1
108 BGC GLC GLC GLC GLC GLC GLC 0.42623 1
109 MAN BMA BMA BMA BMA 0.42623 1
110 GLA GAL BGC 0.42623 1
111 CE6 0.42623 1
112 MAN BMA BMA 0.42623 1
113 DXI 0.42623 1
114 GLC BGC BGC BGC 0.42623 1
115 CE8 0.42623 1
116 BGC GLC GLC GLC GLC 0.42623 1
117 GLC BGC BGC 0.42623 1
118 B4G 0.42623 1
119 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.42623 1
120 MAN BMA BMA BMA BMA BMA 0.42623 1
121 CEY 0.42623 1
122 GLA GAL GLC 0.42623 1
123 BGC BGC BGC BGC BGC BGC 0.42623 1
124 CT3 0.42623 1
125 BGC GLC GLC GLC 0.42623 1
126 GLC GLC BGC 0.42623 1
127 GLC BGC BGC BGC BGC BGC 0.42623 1
128 GLC BGC GLC 0.42623 1
129 BGC BGC GLC 0.42623 1
130 CEX 0.42623 1
131 BGC BGC BGC 0.42623 1
132 GAL GAL GAL 0.42623 1
133 BGC BGC BGC BGC 0.42623 1
134 GLC GLC GLC GLC GLC 0.42623 1
135 BGC BGC BGC GLC 0.42623 1
136 GLC GAL GAL 0.42623 1
137 CTT 0.42623 1
138 BMA BMA BMA BMA BMA BMA 0.42623 1
139 BMA Z4Y NAG 0.425 0.717391
140 BHG 0.423729 0.714286
141 GLC HEX 0.423729 0.714286
142 JZR 0.423729 0.714286
143 TRE 0.42 1
144 WZ5 0.418605 0.702128
145 KGM 0.416667 0.738095
146 B7G 0.416667 0.738095
147 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.41573 0.733333
148 2M4 0.413793 1
149 MMA 0.411765 0.857143
150 GYP 0.411765 0.857143
151 AMG 0.411765 0.857143
152 MBG 0.411765 0.857143
153 BGC BGC BGC XYS BGC XYS XYS 0.410256 0.942857
154 GLC BGC BGC XYS BGC XYS XYS 0.410256 0.942857
155 BGC BGC XYS BGC XYS BGC XYS 0.410256 0.942857
156 BNG 0.409836 0.738095
157 BOG 0.409836 0.738095
158 HSJ 0.409836 0.738095
159 XGP 0.407407 0.697674
160 G1P 0.407407 0.697674
161 GL1 0.407407 0.697674
162 M1P 0.407407 0.697674
163 6SA 0.40625 0.733333
164 NAG BMA MAN MAN MAN MAN MAN 0.405063 0.868421
165 SER MAN 0.403226 0.72093
166 GAL FUC 0.403226 0.941176
167 XYT 0.402985 0.767442
168 GAL BGC NAG GAL 0.402597 0.733333
169 BQZ 0.4 0.909091
170 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 with APoc: 48
This union binding pocket(no: 1) in the query (biounit: 1e3z.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 1GJW MAL 2.07039
2 4UHL VFV 2.24215
3 3HAV SRY 2.34114
4 4M51 BEZ 3.0445
5 3W9F I3P 3.07692
6 3CZG GLC 3.10559
7 3KYG 5GP 5GP 3.96476
8 5NC9 8SZ 4.04858
9 5CGM MAL 4.14079
10 2GDV BGC 4.14079
11 2FHF GLC GLC GLC GLC 4.14079
12 5N1P 8GK 4.85437
13 2DVZ GLU 5.41401
14 1ESW ACR 5.59006
15 2WW2 SWA 5.7971
16 3MBC NAP 5.7971
17 3AXI GLC 8.07453
18 1C3M MAN MAN 8.16327
19 5WCZ NOJ 8.48861
20 3GBE NOJ 8.90269
21 2ZID GLC GLC GLC 8.90269
22 6BS6 GLC GLC GLC GLC GLC GLC GLC 8.90269
23 6BS6 GLC GLC GLC GLC 8.90269
24 2W92 NGT 9.10973
25 2PWG CTS 9.31677
26 4HPH SUC 9.31677
27 5JBE GLC GLC GLC GLC GLC 10.559
28 3UER TUR 13.5878
29 3UER BTU 13.5878
30 1VB9 GLC GLC GLC GLC GLC GLC 13.8716
31 3EDF ACX 14.0787
32 3EDF CE6 14.0787
33 3WY2 BGC 15.735
34 1JDC GLC GLC GLC GLC 17.4825
35 5BRP PNG 19.2547
36 5ZCE MTT 19.4617
37 5DO8 BGC 19.6687
38 3KLL MAL 22.5673
39 4TVD BGC 23.6025
40 3VM7 GLC 26.7081
41 1QHO ABD 29.1925
42 1J0I GLC GLC GLC 29.1925
43 6A0J GLC GLC GLC GLC 29.9363
44 1LWJ ACG 34.6939
45 8CGT TM6 35.8178
46 3BMW GLC GLC G6D ACI GLC GLC GLC 37.2671
47 1UKQ GLC ACI G6D GLC 37.6812
48 2CXG GLC G6D ACI GLC 40.9938
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