Receptor
PDB id Resolution Class Description Source Keywords
1WPC 1.9 Å EC: 3.2.1.98 CRYSTAL STRUCTURE OF MALTOHEXAOSE-PRODUCING AMYLASE COMPLEXE PSEUDO-MALTONONAOSE BACILLUS SP. MALTOHEXAOSE-PRODUCING AMYLASE ALPHA-AMYLASE ACARBOSE HYD
Ref.: BIOCHEMICAL AND CRYSTALLOGRAPHIC ANALYSES OF MALTOHEXAOSE-PRODUCING AMYLASE FROM ALKALOPHILIC BA SP. 707 BIOCHEMISTRY V. 43 14047 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACI GLD GLC GLC GLC ACI GLD GLC GAL A:601;
Valid;
none;
submit data
1441.39 n/a O(C1C...
CA A:501;
A:502;
A:503;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
GLC GLC A:611;
A:621;
Valid;
Valid;
none;
none;
submit data
342.297 n/a O(CC1...
NA A:504;
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
2D3N 1.9 Å EC: 3.2.1.98 CRYSTAL STRUCTURE OF MALTOHEXAOSE-PRODUCING AMYLASE FROM BAC SP.707 COMPLEXED WITH MALTOHEXAOSE BACILLUS SP. PROTEIN-CARBOHYDRATE COMPLEX LIGAND BINDING MALTOHEXAOSE
Ref.: ROLE OF TRP140 AT SUBSITE -6 ON THE MALTOHEXAOSE PR OF MALTOHEXAOSE-PRODUCING AMYLASE FROM ALKALOPHILIC SP.707 PROTEIN SCI. V. 15 468 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2D3N - GLC C6 H12 O6 C([C@@H]1[....
2 2D3L - GLC C6 H12 O6 C([C@@H]1[....
3 1WPC - 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: ACI GLD GLC GLC GLC ACI GLD GLC GAL; Similar ligands found: 102
No: Ligand ECFP6 Tc MDL keys Tc
1 ACI GLD GLC ACI G6D BGC 1 1
2 ACI G6D GLC ACI G6D BGC 1 1
3 AC1 GLC AC1 BGC 1 1
4 BGC GLC AC1 GLC GLC GLC AC1 1 1
5 ACI GLD GLC GLC GLC ACI GLD GLC GAL 1 1
6 DAF GLC DAF GLC GLC 1 1
7 ACI GLD GLC GAL 0.896104 0.957447
8 DAF BGC GLC 0.896104 0.957447
9 DAF GLC GLC 0.896104 0.957447
10 GLC GLC G6D ACI GLC GLC GLC 0.855422 0.957447
11 DAF BGC 0.831169 0.957447
12 DAF GLC 0.831169 0.957447
13 GLC ACI GLD GLC 0.807229 0.957447
14 GLC G6D ACI GLC 0.807229 0.957447
15 GLC G6D ADH GLC 0.807229 0.957447
16 GLC ACI G6D BGC 0.807229 0.957447
17 BGC GLC DAF GLC GLC GLC DAF 0.714286 0.921569
18 ACR GLC 0.530612 0.843137
19 ACR GLC GLC GLC GLC 0.530612 0.843137
20 GAC 0.515464 0.914894
21 TXT 0.515464 0.914894
22 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.504762 0.862745
23 GLC GLC AGL HMC GLC 0.504762 0.843137
24 GLC GLC ACI G6D GLC GLC 0.504762 0.843137
25 ACR GLC GLC GLC 0.504762 0.843137
26 GLC GLC DAF BGC 0.504762 0.843137
27 HSD G6D GLC HSD G6D GLC BGC 0.485981 0.882353
28 HSD G6D GLC HSD G6D GLC GLC 0.485981 0.882353
29 ACI G6D GLC ACI G6D GLC GLC 0.485981 0.882353
30 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.485981 0.882353
31 AGL GLC HMC AGL GLC BGC 0.481481 0.862745
32 GLC ACI G6D GLC 0.466667 0.843137
33 GLC ACI GLD GAL 0.466667 0.843137
34 BGC GLC GLC 0.457831 0.702128
35 GLC BGC BGC 0.457831 0.702128
36 MAN MAN BMA BMA BMA BMA 0.457831 0.702128
37 MAN BMA BMA BMA BMA BMA 0.457831 0.702128
38 GLC BGC BGC BGC BGC 0.457831 0.702128
39 CT3 0.457831 0.702128
40 GLA GAL BGC 0.457831 0.702128
41 BGC GLC GLC GLC 0.457831 0.702128
42 BGC BGC BGC 0.457831 0.702128
43 BMA BMA BMA BMA BMA BMA 0.457831 0.702128
44 GLC GLC BGC 0.457831 0.702128
45 CEY 0.457831 0.702128
46 BMA MAN BMA 0.457831 0.702128
47 BGC BGC BGC BGC BGC BGC 0.457831 0.702128
48 BGC BGC BGC BGC BGC 0.457831 0.702128
49 CTT 0.457831 0.702128
50 B4G 0.457831 0.702128
51 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.457831 0.702128
52 GLA GAL GLC 0.457831 0.702128
53 MT7 0.457831 0.702128
54 BGC BGC GLC 0.457831 0.702128
55 GLC GAL GAL 0.457831 0.702128
56 CEX 0.457831 0.702128
57 GLC GLC GLC GLC GLC 0.457831 0.702128
58 DXI 0.457831 0.702128
59 CE8 0.457831 0.702128
60 GLC BGC GLC 0.457831 0.702128
61 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.457831 0.702128
62 CE5 0.457831 0.702128
63 BGC GLC GLC GLC GLC 0.457831 0.702128
64 GAL GAL GAL 0.457831 0.702128
65 GLC BGC BGC BGC BGC BGC 0.457831 0.702128
66 BGC GLC GLC GLC GLC GLC GLC 0.457831 0.702128
67 CE6 0.457831 0.702128
68 MTT 0.457831 0.702128
69 BMA BMA BMA 0.457831 0.702128
70 MLR 0.457831 0.702128
71 MAN BMA BMA 0.457831 0.702128
72 BGC BGC BGC BGC 0.457831 0.702128
73 BGC BGC BGC GLC 0.457831 0.702128
74 CTR 0.457831 0.702128
75 MAN BMA BMA BMA BMA 0.457831 0.702128
76 BMA BMA BMA BMA BMA 0.457831 0.702128
77 GLC BGC BGC BGC 0.457831 0.702128
78 BGC BGC BGC BGC BGC BGC BGC BGC 0.444444 0.702128
79 GLC GAL FUC 0.419355 0.723404
80 FUC GAL GLC 0.419355 0.723404
81 8B7 0.419355 0.723404
82 BGC GAL FUC 0.419355 0.723404
83 LAT FUC 0.419355 0.723404
84 ABD 0.417476 0.82
85 BMA BMA BMA BMA 0.413043 0.666667
86 N9S 0.409639 0.702128
87 LBT 0.409639 0.702128
88 MAL 0.409639 0.702128
89 GAL BGC 0.409639 0.702128
90 GLA GAL 0.409639 0.702128
91 GLC GAL 0.409639 0.702128
92 BGC BMA 0.409639 0.702128
93 GLA GLA 0.409639 0.702128
94 BGC GAL 0.409639 0.702128
95 BMA GAL 0.409639 0.702128
96 CBI 0.409639 0.702128
97 LAT 0.409639 0.702128
98 CBK 0.409639 0.702128
99 MAB 0.409639 0.702128
100 B2G 0.409639 0.702128
101 GLA GAL GAL 0.4 0.702128
102 BGC GLA GAL FUC 0.4 0.723404
Ligand no: 2; Ligand: GLC GLC; Similar ligands found: 178
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GLA 1 1
2 GAL GLC 1 1
3 GLA BGC 1 1
4 BGC GLC 1 1
5 GLA GLC 1 1
6 LAK 1 1
7 GAL GAL 1 1
8 GLC BGC 1 1
9 MLB 1 1
10 MAN BMA 1 1
11 MAN MAN 1 1
12 BMA GLA 1 1
13 BMA MAN 1 1
14 GLC GLC 1 1
15 GLA BMA 1 1
16 BMA MAN MAN 0.953488 1
17 GLC GLC GLC GLC GLC BGC 0.953488 1
18 MAN MAN MAN 0.953488 1
19 GLC GLC GLC 0.953488 1
20 GLC GLC GLC GLC BGC 0.953488 1
21 AHR AHR 0.75 0.857143
22 FUB AHR 0.75 0.857143
23 MAN MAN MAN MAN 0.732143 1
24 MAN MAN BMA MAN 0.732143 1
25 AHR AHR AHR AHR AHR AHR 0.702128 0.857143
26 FUB AHR AHR 0.702128 0.857143
27 MAN BMA MAN 0.672727 1
28 MAN MMA 0.66 0.942857
29 GLC GLC GLC BGC 0.633333 1
30 M5S 0.606557 1
31 MAN BMA MAN MAN MAN 0.606557 1
32 MAN MAN MAN BMA MAN 0.575758 1
33 BMA BMA GLA BMA BMA 0.546875 1
34 MAN MMA MAN 0.540984 0.942857
35 MAN MAN MAN MAN MAN MAN MAN 0.535211 1
36 RAF 0.515625 0.891892
37 GIV 0.511628 0.848485
38 GLA 0.511628 0.848485
39 WOO 0.511628 0.848485
40 MAN 0.511628 0.848485
41 GAL 0.511628 0.848485
42 GLC 0.511628 0.848485
43 BGC 0.511628 0.848485
44 GXL 0.511628 0.848485
45 BMA 0.511628 0.848485
46 ALL 0.511628 0.848485
47 STW 0.507692 0.891892
48 MAN MAN MAN BMA MAN MAN MAN 0.5 0.942857
49 BMA MAN MAN MAN MAN 0.485294 1
50 NGB 0.485294 0.622642
51 4CQ 0.483871 0.970588
52 WZ2 0.477612 0.868421
53 LBT 0.472727 1
54 N9S 0.472727 1
55 CBI 0.472727 1
56 MAB 0.472727 1
57 LAT 0.472727 1
58 CBK 0.472727 1
59 B2G 0.472727 1
60 BGC BMA 0.472727 1
61 GLC GAL 0.472727 1
62 GLA GLA 0.472727 1
63 BMA GAL 0.472727 1
64 GLA GAL 0.472727 1
65 MAL 0.472727 1
66 GAL BGC 0.472727 1
67 BGC GAL 0.472727 1
68 NAG MAN MAN 0.472222 0.733333
69 RGG 0.471698 0.882353
70 SUC GLA 0.471429 0.891892
71 DMJ MAN 0.466667 0.695652
72 NOJ BGC 0.466667 0.695652
73 WZ3 0.463768 0.916667
74 DEG 0.462963 0.769231
75 IFM MAN 0.459016 0.711111
76 EMZ 0.458333 0.783784
77 M6P 0.45098 0.674419
78 G6P 0.45098 0.674419
79 BG6 0.45098 0.674419
80 M6D 0.45098 0.674419
81 A6P 0.45098 0.674419
82 BGP 0.45098 0.674419
83 AHR AHR AHR 0.45 0.805556
84 EBG 0.446429 0.837838
85 M3M 0.446429 1
86 LB2 0.446429 1
87 NGR 0.446429 1
88 EBQ 0.446429 0.789474
89 MAN GLC 0.446429 1
90 MT7 0.440678 1
91 MAN BMA BMA BMA BMA BMA 0.440678 1
92 DXI 0.440678 1
93 GLC GAL GAL 0.440678 1
94 BGC BGC BGC BGC 0.440678 1
95 GLC BGC BGC BGC BGC BGC 0.440678 1
96 GLC BGC GLC 0.440678 1
97 CEX 0.440678 1
98 GLC BGC BGC BGC BGC 0.440678 1
99 BGC GLC GLC GLC GLC GLC GLC 0.440678 1
100 MLR 0.440678 1
101 BGC BGC BGC BGC BGC 0.440678 1
102 CE5 0.440678 1
103 MAN BMA BMA BMA BMA 0.440678 1
104 BMA BMA BMA BMA BMA 0.440678 1
105 MTT 0.440678 1
106 MAN MAN BMA BMA BMA BMA 0.440678 1
107 GLC GLC GLC GLC GLC 0.440678 1
108 BGC GLC GLC 0.440678 1
109 BMA MAN BMA 0.440678 1
110 BGC GLC GLC GLC 0.440678 1
111 GLA GAL GLC 0.440678 1
112 CT3 0.440678 1
113 BGC BGC BGC 0.440678 1
114 BGC BGC GLC 0.440678 1
115 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.440678 1
116 CTR 0.440678 1
117 CEY 0.440678 1
118 GLC BGC BGC 0.440678 1
119 GLA GAL BGC 0.440678 1
120 BMA BMA BMA BMA BMA BMA 0.440678 1
121 GLC GLC BGC 0.440678 1
122 CTT 0.440678 1
123 BGC BGC BGC BGC BGC BGC 0.440678 1
124 BGC BGC BGC GLC 0.440678 1
125 MAN BMA BMA 0.440678 1
126 B4G 0.440678 1
127 GAL GAL GAL 0.440678 1
128 BGC GLC GLC GLC GLC 0.440678 1
129 CE8 0.440678 1
130 BMA BMA BMA 0.440678 1
131 GLC BGC BGC BGC 0.440678 1
132 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.440678 1
133 CE6 0.440678 1
134 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.439024 0.6875
135 1GN ACY GAL ACY 1GN BGC GAL BGC 0.439024 0.6875
136 JZR 0.438596 0.714286
137 BHG 0.438596 0.714286
138 GLC HEX 0.438596 0.714286
139 TRE 0.4375 1
140 BMA Z4Y NAG 0.435897 0.717391
141 B7G 0.431034 0.738095
142 KGM 0.431034 0.738095
143 2M4 0.428571 1
144 MBG 0.428571 0.857143
145 MMA 0.428571 0.857143
146 GYP 0.428571 0.857143
147 AMG 0.428571 0.857143
148 GAL GAL SO4 0.424242 0.66
149 BOG 0.423729 0.738095
150 BNG 0.423729 0.738095
151 HSJ 0.423729 0.738095
152 M1P 0.423077 0.697674
153 XGP 0.423077 0.697674
154 G1P 0.423077 0.697674
155 GL1 0.423077 0.697674
156 BGC BGC XYS BGC 0.418919 0.942857
157 GAL FUC 0.416667 0.941176
158 SER MAN 0.416667 0.72093
159 XYT 0.415385 0.767442
160 BQZ 0.415094 0.909091
161 6SA 0.414894 0.733333
162 GAL BGC NAG GAL 0.413333 0.733333
163 GAL BGC BGC XYS 0.410959 0.942857
164 BGC BGC BGC GLC BGC BGC 0.409836 1
165 GLC BGC BGC BGC BGC BGC BGC 0.409836 1
166 GLA EGA 0.409836 0.942857
167 DGD 0.409639 0.733333
168 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.409091 0.733333
169 NAG NAG BMA MAN MAN 0.406977 0.6875
170 T6P 0.40678 0.767442
171 GLA GAL GAL 0.40625 1
172 IAB 0.404494 0.733333
173 MAN MAN BMA 0.403226 1
174 BMA BMA MAN 0.403226 1
175 GLC BGC BGC XYS BGC XYS XYS 0.402597 0.942857
176 BGC BGC BGC XYS BGC XYS XYS 0.402597 0.942857
177 BGC BGC XYS BGC XYS BGC XYS 0.402597 0.942857
178 BMA MAN MAN MAN 0.4 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2D3N; Ligand: GLC; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 2d3n.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 4TVD BGC 8.86598
2 3VM7 GLC 23.299
Pocket No.: 2; Query (leader) PDB : 2D3N; Ligand: GLC GLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2d3n.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2D3N; Ligand: GLC GLC GLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2d3n.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2D3N; Ligand: GLC GLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2d3n.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2D3N; Ligand: GLC GLC GLC GLC GLC GLC; Similar sites found with APoc: 2
This union binding pocket(no: 5) in the query (biounit: 2d3n.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 4TVD BGC 8.86598
2 3VM7 GLC 23.299
Pocket No.: 6; Query (leader) PDB : 2D3N; Ligand: GLC GLC GLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2d3n.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2D3N; Ligand: GLC GLC GLC GLC; Similar sites found with APoc: 2
This union binding pocket(no: 7) in the query (biounit: 2d3n.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 4TVD BGC 8.86598
2 3VM7 GLC 23.299
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