Receptor
PDB id Resolution Class Description Source Keywords
1PPI 2.2 Å EC: 3.2.1.1 THE ACTIVE CENTER OF A MAMMALIAN ALPHA-AMYLASE. THE STRUCTUR COMPLEX OF A PANCREATIC ALPHA-AMYLASE WITH A CARBOHYDRATE IR EFINED TO 2.2 ANGSTROMS RESOLUTION SUS SCROFA HYDROLASE (O-GLYCOSYL)
Ref.: THE ACTIVE CENTER OF A MAMMALIAN ALPHA-AMYLASE. STR THE COMPLEX OF A PANCREATIC ALPHA-AMYLASE WITH A CARBOHYDRATE INHIBITOR REFINED TO 2.2-A RESOLUTION. BIOCHEMISTRY V. 33 6284 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:500;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CL A:498;
Invalid;
none;
submit data
35.453 Cl [Cl-]
GLC GLC DAF BGC A:990;
Valid;
none;
Ki = 9.7 uM
808.757 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PIG 2.2 Å EC: 3.2.1.1 PIG PANCREATIC ALPHA-AMYLASE COMPLEXED WITH THE OLIGOSACCHARIDE V-1532 SUS SCROFA ALPHA-AMYLASE ALPHA-1 4-GLUCAN-4-GLUCANOHYDROLASE GLYCOSYLTRANSFERASE
Ref.: CARBOHYDRATE AND PROTEIN-BASED INHIBITORS OF PORCINE PANCREATIC ALPHA-AMYLASE: STRUCTURE ANALYSIS AND COMPARISON OF THEIR BINDING CHARACTERISTICS. J.MOL.BIOL. V. 260 409 1996
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1OSE - BGC C6 H12 O6 C([C@@H]1[....
2 3L2M - GLC GLC GLC GLC GLC GLC n/a n/a
3 1HX0 - GLC AC1 GLC AC1 n/a n/a
4 1WO2 - GLC BGC n/a n/a
5 1JFH Ki = 9 mM GLC MA1 n/a n/a
6 3L2L - GLC GLC GLC GLC n/a n/a
7 1UA3 - MAL C12 H22 O11 C([C@@H]1[....
8 1VAH - NPO C6 H5 N O3 c1cc(ccc1[....
9 1PPI Ki = 9.7 uM GLC GLC DAF BGC n/a n/a
10 1PIG ic50 = 0.7 nM AGL GLC HMC AGL GLC BGC n/a n/a
70% Homology Family (39)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3OLE Ki = 0.0147 uM ACI G6D GLC ACI G6D GLC GLC n/a n/a
2 5EMY - 5QP C13 H24 O10 C1[C@H]([C....
3 1XD0 Ki = 0.075 uM ARE C31 H53 N O23 C[C@@H]1[C....
4 1U2Y Ki = 18 mM GOX C6 H12 N2 O5 C([C@@H]1[....
5 3OLD Ki = 1.25 uM GLC GLC ACI G6D GLC GLC n/a n/a
6 1XH0 - AAO C37 H63 N O28 C[C@@H]1[C....
7 1XD1 Ki = 0.012 uM 6SA C37 H63 N O28 C[C@@H]1[C....
8 3CPU - GLC GLC n/a n/a
9 1U33 Ki = 25 uM LM2 C19 H34 N2 O15 CO[C@@H]1[....
10 1XH2 - ARE C31 H53 N O23 C[C@@H]1[C....
11 3OLG Ki = 0.0143 uM HSD G6D GLC HSD G6D GLC BGC n/a n/a
12 3BAY - ARE C31 H53 N O23 C[C@@H]1[C....
13 1Z32 - AGL GLC HMC n/a n/a
14 3DHP - GLC AGL GLC HMC n/a n/a
15 3IJ7 - GLF B8D n/a n/a
16 5TD4 - MAL C12 H22 O11 C([C@@H]1[....
17 3OLI Ki = 0.0416 uM HSD G6D GLC HSD G6D GLC GLC n/a n/a
18 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C([C@@H]1[....
19 1XCX - IAB C25 H43 N O18 C[C@@H]1[C....
20 4W93 Ki = 8 nM 3L9 C53 H64 O33 C[C@H]1[C@....
21 1CPU - GLC GLC AGL HMC GLC n/a n/a
22 1XCW - 3SA C19 H33 N O13 C[C@@H]1[C....
23 2QV4 - QV4 C31 H53 N O23 C[C@@H]1[C....
24 3IJ9 - B0D C6 H10 F2 O5 C([C@]1([C....
25 3IJ8 - B0D C6 H10 F2 O5 C([C@]1([C....
26 1NM9 - HMC AGL GLC n/a n/a
27 4GQQ - 0XR C11 H12 O4 CCOC(=O)/C....
28 3BAJ - ARE C31 H53 N O23 C[C@@H]1[C....
29 4GQR Ki = 110 uM MYC C15 H10 O8 c1c(cc(c(c....
30 1OSE - BGC C6 H12 O6 C([C@@H]1[....
31 3L2M - GLC GLC GLC GLC GLC GLC n/a n/a
32 1HX0 - GLC AC1 GLC AC1 n/a n/a
33 1WO2 - GLC BGC n/a n/a
34 1JFH Ki = 9 mM GLC MA1 n/a n/a
35 3L2L - GLC GLC GLC GLC n/a n/a
36 1UA3 - MAL C12 H22 O11 C([C@@H]1[....
37 1VAH - NPO C6 H5 N O3 c1cc(ccc1[....
38 1PPI Ki = 9.7 uM GLC GLC DAF BGC n/a n/a
39 1PIG ic50 = 0.7 nM AGL GLC HMC AGL GLC BGC n/a n/a
50% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3OLE Ki = 0.0147 uM ACI G6D GLC ACI G6D GLC GLC n/a n/a
2 5EMY - 5QP C13 H24 O10 C1[C@H]([C....
3 1XD0 Ki = 0.075 uM ARE C31 H53 N O23 C[C@@H]1[C....
4 1U2Y Ki = 18 mM GOX C6 H12 N2 O5 C([C@@H]1[....
5 3OLD Ki = 1.25 uM GLC GLC ACI G6D GLC GLC n/a n/a
6 1XH0 - AAO C37 H63 N O28 C[C@@H]1[C....
7 1XD1 Ki = 0.012 uM 6SA C37 H63 N O28 C[C@@H]1[C....
8 3CPU - GLC GLC n/a n/a
9 1U33 Ki = 25 uM LM2 C19 H34 N2 O15 CO[C@@H]1[....
10 1XH2 - ARE C31 H53 N O23 C[C@@H]1[C....
11 3OLG Ki = 0.0143 uM HSD G6D GLC HSD G6D GLC BGC n/a n/a
12 3BAY - ARE C31 H53 N O23 C[C@@H]1[C....
13 1Z32 - AGL GLC HMC n/a n/a
14 3DHP - GLC AGL GLC HMC n/a n/a
15 3IJ7 - GLF B8D n/a n/a
16 5TD4 - MAL C12 H22 O11 C([C@@H]1[....
17 3OLI Ki = 0.0416 uM HSD G6D GLC HSD G6D GLC GLC n/a n/a
18 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C([C@@H]1[....
19 1XCX - IAB C25 H43 N O18 C[C@@H]1[C....
20 4W93 Ki = 8 nM 3L9 C53 H64 O33 C[C@H]1[C@....
21 1CPU - GLC GLC AGL HMC GLC n/a n/a
22 1XCW - 3SA C19 H33 N O13 C[C@@H]1[C....
23 2QV4 - QV4 C31 H53 N O23 C[C@@H]1[C....
24 3IJ9 - B0D C6 H10 F2 O5 C([C@]1([C....
25 3IJ8 - B0D C6 H10 F2 O5 C([C@]1([C....
26 1NM9 - HMC AGL GLC n/a n/a
27 4GQQ - 0XR C11 H12 O4 CCOC(=O)/C....
28 3BAJ - ARE C31 H53 N O23 C[C@@H]1[C....
29 4GQR Ki = 110 uM MYC C15 H10 O8 c1c(cc(c(c....
30 1OSE - BGC C6 H12 O6 C([C@@H]1[....
31 3L2M - GLC GLC GLC GLC GLC GLC n/a n/a
32 1HX0 - GLC AC1 GLC AC1 n/a n/a
33 1WO2 - GLC BGC n/a n/a
34 1JFH Ki = 9 mM GLC MA1 n/a n/a
35 3L2L - GLC GLC GLC GLC n/a n/a
36 1UA3 - MAL C12 H22 O11 C([C@@H]1[....
37 1VAH - NPO C6 H5 N O3 c1cc(ccc1[....
38 1PPI Ki = 9.7 uM GLC GLC DAF BGC n/a n/a
39 1PIG ic50 = 0.7 nM AGL GLC HMC AGL GLC BGC n/a n/a
40 1G94 - DAF GLC DAF GLC GLC n/a n/a
41 1KXH - ACR C25 H43 N O18 C[C@@H]1[C....
42 1G9H - DAF BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLC GLC DAF BGC; Similar ligands found: 132
No: Ligand ECFP6 Tc MDL keys Tc
1 ACR GLC GLC GLC 1 1
2 GLC GLC AGL HMC GLC 1 1
3 GLC GLC ACI G6D GLC GLC 1 1
4 GLC GLC DAF BGC 1 1
5 GLC ACI GLD GAL 0.950617 1
6 GLC ACI G6D GLC 0.950617 1
7 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.883721 0.938776
8 HSD G6D GLC HSD G6D GLC BGC 0.831461 0.959184
9 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.831461 0.959184
10 HSD G6D GLC HSD G6D GLC GLC 0.831461 0.959184
11 ACI G6D GLC ACI G6D GLC GLC 0.831461 0.959184
12 AGL GLC HMC AGL GLC BGC 0.822222 0.938776
13 ACR GLC GLC GLC GLC 0.730337 1
14 ACR GLC 0.730337 1
15 BGC GLC DAF GLC GLC GLC DAF 0.607477 0.921569
16 ARE 0.60396 0.957447
17 AAO 0.60396 0.957447
18 GLC GLC G6D ACI GLC GLC GLC 0.59596 0.877551
19 GLC G6D ACI GLC 0.555556 0.877551
20 GLC G6D ADH GLC 0.555556 0.877551
21 GLC ACI GLD GLC 0.555556 0.877551
22 GLC ACI G6D BGC 0.555556 0.877551
23 DAF BGC GLC 0.546392 0.877551
24 DAF GLC GLC 0.546392 0.877551
25 ACI GLD GLC GAL 0.546392 0.877551
26 CTT 0.54321 0.702128
27 CE8 0.54321 0.702128
28 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.54321 0.702128
29 CEY 0.54321 0.702128
30 MAN BMA BMA BMA BMA 0.54321 0.702128
31 BMA BMA BMA BMA BMA 0.54321 0.702128
32 BGC GLC GLC GLC GLC 0.54321 0.702128
33 GLC GLC BGC 0.54321 0.702128
34 BGC BGC BGC BGC 0.54321 0.702128
35 GLC BGC BGC 0.54321 0.702128
36 DXI 0.54321 0.702128
37 GLC BGC GLC 0.54321 0.702128
38 GLA GAL GLC 0.54321 0.702128
39 CT3 0.54321 0.702128
40 BGC GLC GLC GLC 0.54321 0.702128
41 B4G 0.54321 0.702128
42 MAN BMA BMA BMA BMA BMA 0.54321 0.702128
43 GAL GAL GAL 0.54321 0.702128
44 BMA BMA BMA BMA BMA BMA 0.54321 0.702128
45 MTT 0.54321 0.702128
46 BGC BGC BGC BGC BGC BGC 0.54321 0.702128
47 CE5 0.54321 0.702128
48 MT7 0.54321 0.702128
49 BMA MAN BMA 0.54321 0.702128
50 BGC GLC GLC GLC GLC GLC GLC 0.54321 0.702128
51 BGC BGC BGC BGC BGC 0.54321 0.702128
52 CE6 0.54321 0.702128
53 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.54321 0.702128
54 GLA GAL BGC 0.54321 0.702128
55 BMA BMA BMA 0.54321 0.702128
56 CTR 0.54321 0.702128
57 GLC GLC GLC GLC GLC 0.54321 0.702128
58 CEX 0.54321 0.702128
59 GLC GAL GAL 0.54321 0.702128
60 MLR 0.54321 0.702128
61 MAN BMA BMA 0.54321 0.702128
62 GLC BGC BGC BGC 0.54321 0.702128
63 GLC BGC BGC BGC BGC 0.54321 0.702128
64 BGC BGC GLC 0.54321 0.702128
65 BGC BGC BGC 0.54321 0.702128
66 MAN MAN BMA BMA BMA BMA 0.54321 0.702128
67 BGC GLC GLC 0.54321 0.702128
68 BGC BGC BGC GLC 0.54321 0.702128
69 GLC BGC BGC BGC BGC BGC 0.54321 0.702128
70 QV4 0.533981 0.957447
71 ACG 0.523364 0.916667
72 7SA 0.518519 0.918367
73 ACI GLD GLC ACI G6D BGC 0.504762 0.843137
74 AC1 GLC AC1 BGC 0.504762 0.843137
75 BGC GLC AC1 GLC GLC GLC AC1 0.504762 0.843137
76 DAF GLC DAF GLC GLC 0.504762 0.843137
77 ACI G6D GLC ACI G6D BGC 0.504762 0.843137
78 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.504762 0.843137
79 DAF GLC 0.494845 0.877551
80 DAF BGC 0.494845 0.877551
81 CBI 0.493827 0.702128
82 CBK 0.493827 0.702128
83 B2G 0.493827 0.702128
84 LBT 0.493827 0.702128
85 BMA GAL 0.493827 0.702128
86 BGC GAL 0.493827 0.702128
87 MAB 0.493827 0.702128
88 GLA GLA 0.493827 0.702128
89 LAT 0.493827 0.702128
90 GLA GAL 0.493827 0.702128
91 BGC BMA 0.493827 0.702128
92 GLC GAL 0.493827 0.702128
93 MAL 0.493827 0.702128
94 N9S 0.493827 0.702128
95 GAL BGC 0.493827 0.702128
96 6SA 0.491379 0.957447
97 BGC BGC BGC BGC BGC BGC BGC BGC 0.488889 0.702128
98 ABD 0.485149 0.82
99 ACR 0.480769 0.957447
100 QPS 0.480769 0.957447
101 ABC 0.464912 0.916667
102 BMA BMA GLA BMA BMA 0.463158 0.702128
103 GLC GAL FUC 0.462366 0.723404
104 LAT FUC 0.462366 0.723404
105 BGC GAL FUC 0.462366 0.723404
106 8B7 0.462366 0.723404
107 FUC GAL GLC 0.462366 0.723404
108 BGC GLA GAL FUC 0.454545 0.723404
109 GLC GLC GLC BGC 0.452632 0.702128
110 GLA GAL GAL 0.444444 0.702128
111 NGA GAL BGC 0.438776 0.803922
112 GAL NGA GLA BGC GAL 0.438095 0.803922
113 BGC BGC BGC XYS BGC BGC 0.432692 0.673469
114 3SA 0.432692 0.957447
115 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.432692 0.673469
116 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.432692 0.673469
117 LAT GLA 0.428571 0.702128
118 BMA BMA BMA BMA 0.425532 0.666667
119 NGA GLA GAL BGC 0.415094 0.803922
120 GAC 0.411215 0.836735
121 TXT 0.411215 0.836735
122 FUC BGC GAL 0.410526 0.723404
123 G2F BGC BGC BGC BGC BGC 0.410526 0.634615
124 BGC BGC XYS BGC 0.407767 0.673469
125 LAT NAG GAL 0.40566 0.803922
126 BGC BGC BGC XYS GAL 0.40566 0.673469
127 HMC AGL GLC 0.40566 0.897959
128 GLC GAL NAG GAL 0.40566 0.803922
129 XYT 0.404255 0.607143
130 GLA EGA 0.4 0.708333
131 GAL NAG GAL GLC 0.4 0.803922
132 BGC GAL NAG GAL 0.4 0.803922
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PIG; Ligand: BGC GLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1pig.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1PIG; 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: 1pig.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1PIG; Ligand: AGL GLC HMC AGL GLC BGC; 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: 1pig.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1PIG; Ligand: BGC; 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: 1pig.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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