Receptor
PDB id Resolution Class Description Source Keywords
1XH0 2 Å EC: 3.2.1.1 STRUCTURE OF THE N298S VARIANT OF HUMAN PANCREATIC ALPHA-AMY COMPLEXED WITH ACARBOSE HOMO SAPIENS CHLORIDE AMYLASE ENZYME ACARBOSE INHIBITOR HYDROLASE
Ref.: STRUCTURAL AND MECHANISTIC STUDIES OF CHLORIDE INDU ACTIVATION OF HUMAN PANCREATIC ALPHA-AMYLASE PROTEIN SCI. V. 14 743 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AAO A:500;
Valid;
none;
submit data
969.886 C37 H63 N O28 C[C@@...
NAG A:497;
Part of Protein;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4W93 1.35 Å EC: 3.2.1.1 HUMAN PANCREATIC ALPHA-AMYLASE IN COMPLEX WITH MONTBRETIN A HOMO SAPIENS AMYLASE GLUCOSYL HYDROLASE ENZYME INHIBITOR DIABETES HYDHYDROLASE INHIBITOR COMPLEX
Ref.: THE AMYLASE INHIBITOR MONTBRETIN A REVEALS A NEW GL INHIBITION MOTIF. NAT.CHEM.BIOL. V. 11 691 2015
Members (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 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....
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: AAO; Similar ligands found: 132
No: Ligand ECFP6 Tc MDL keys Tc
1 ARE 1 1
2 AAO 1 1
3 ACG 0.873563 0.956522
4 7SA 0.842697 0.957447
5 QV4 0.816092 1
6 6SA 0.802083 1
7 ABC 0.776596 0.956522
8 QPS 0.730337 1
9 ACR 0.730337 1
10 3SA 0.674157 1
11 ABD 0.648352 0.854167
12 ACR GLC GLC GLC 0.60396 0.957447
13 GLC GLC AGL HMC GLC 0.60396 0.957447
14 GLC GLC ACI G6D GLC GLC 0.60396 0.957447
15 GLC GLC DAF BGC 0.60396 0.957447
16 IAB 0.586538 1
17 GLC ACI GLD GAL 0.564356 0.957447
18 GLC ACI G6D GLC 0.564356 0.957447
19 DXI 0.54321 0.733333
20 BGC GLC GLC GLC GLC 0.54321 0.733333
21 GLC GLC BGC 0.54321 0.733333
22 MAN BMA BMA 0.54321 0.733333
23 CTT 0.54321 0.733333
24 BMA BMA BMA BMA BMA 0.54321 0.733333
25 MAN BMA BMA BMA BMA 0.54321 0.733333
26 GAL GAL GAL 0.54321 0.733333
27 CEY 0.54321 0.733333
28 BGC BGC BGC BGC BGC BGC 0.54321 0.733333
29 CE8 0.54321 0.733333
30 GLC BGC BGC 0.54321 0.733333
31 BGC GLC GLC GLC 0.54321 0.733333
32 CT3 0.54321 0.733333
33 MAN BMA BMA BMA BMA BMA 0.54321 0.733333
34 GLA GAL GLC 0.54321 0.733333
35 GLC BGC GLC 0.54321 0.733333
36 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.54321 0.733333
37 BGC BGC BGC BGC 0.54321 0.733333
38 B4G 0.54321 0.733333
39 BMA BMA BMA BMA BMA BMA 0.54321 0.733333
40 GLA GAL BGC 0.54321 0.733333
41 BGC GLC GLC GLC GLC GLC GLC 0.54321 0.733333
42 GLC BGC BGC BGC 0.54321 0.733333
43 GLC BGC BGC BGC BGC BGC 0.54321 0.733333
44 GLC GAL GAL 0.54321 0.733333
45 CEX 0.54321 0.733333
46 BMA MAN BMA 0.54321 0.733333
47 GLC GLC GLC GLC GLC 0.54321 0.733333
48 CE5 0.54321 0.733333
49 BGC BGC BGC BGC BGC 0.54321 0.733333
50 BGC GLC GLC 0.54321 0.733333
51 CE6 0.54321 0.733333
52 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.54321 0.733333
53 MLR 0.54321 0.733333
54 MTT 0.54321 0.733333
55 GLC BGC BGC BGC BGC 0.54321 0.733333
56 MAN MAN BMA BMA BMA BMA 0.54321 0.733333
57 BGC BGC GLC 0.54321 0.733333
58 BGC BGC BGC 0.54321 0.733333
59 BMA BMA BMA 0.54321 0.733333
60 BGC BGC BGC GLC 0.54321 0.733333
61 CTR 0.54321 0.733333
62 MT7 0.54321 0.733333
63 GAC 0.540816 0.87234
64 TXT 0.540816 0.87234
65 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.528302 0.897959
66 HSD G6D GLC HSD G6D GLC BGC 0.495413 0.918367
67 HSD G6D GLC HSD G6D GLC GLC 0.495413 0.918367
68 ACI G6D GLC ACI G6D GLC GLC 0.495413 0.918367
69 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.495413 0.918367
70 N9S 0.493827 0.733333
71 GLC GAL 0.493827 0.733333
72 MAB 0.493827 0.733333
73 CBK 0.493827 0.733333
74 B2G 0.493827 0.733333
75 GLA GLA 0.493827 0.733333
76 BMA GAL 0.493827 0.733333
77 LBT 0.493827 0.733333
78 MAL 0.493827 0.733333
79 CBI 0.493827 0.733333
80 BGC GAL 0.493827 0.733333
81 LAT 0.493827 0.733333
82 GLA GAL 0.493827 0.733333
83 BGC BMA 0.493827 0.733333
84 GAL BGC 0.493827 0.733333
85 AGL GLC HMC AGL GLC BGC 0.490909 0.897959
86 BGC BGC BGC BGC BGC BGC BGC BGC 0.488889 0.733333
87 NGA GAL BGC 0.484211 0.836735
88 BMA BMA GLA BMA BMA 0.478723 0.733333
89 GAL NGA GLA BGC GAL 0.466019 0.836735
90 NGA GLA GAL BGC 0.456311 0.836735
91 BGC GLA GAL FUC 0.454545 0.755556
92 ACR GLC 0.45283 0.957447
93 ACR GLC GLC GLC GLC 0.45283 0.957447
94 GLC GLC GLC BGC 0.452632 0.733333
95 GLC GLC G6D ACI GLC GLC GLC 0.449541 0.836735
96 LAT FUC 0.446809 0.755556
97 BGC GAL FUC 0.446809 0.755556
98 GLC GAL FUC 0.446809 0.755556
99 8B7 0.446809 0.755556
100 FUC GAL GLC 0.446809 0.755556
101 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.446602 0.702128
102 BGC BGC BGC XYS BGC BGC 0.446602 0.702128
103 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.446602 0.702128
104 GLA GAL GAL 0.444444 0.733333
105 BMA BMA BMA BMA 0.44086 0.695652
106 LAT NAG GAL 0.432692 0.836735
107 GLC GAL NAG GAL 0.432692 0.836735
108 LAT GLA 0.428571 0.733333
109 GAL NAG GAL GLC 0.427184 0.836735
110 BGC GAL NAG GAL 0.427184 0.836735
111 FUC BGC GAL 0.425532 0.755556
112 XYT 0.419355 0.62963
113 HMC AGL GLC 0.419048 0.93617
114 BGC BGC BGC XYS GAL 0.419048 0.702128
115 GLC G6D ACI GLC 0.412844 0.836735
116 GLC G6D ADH GLC 0.412844 0.836735
117 GLC ACI GLD GLC 0.412844 0.836735
118 GLC ACI G6D BGC 0.412844 0.836735
119 GLA GAL NAG FUC GAL GLC 0.410256 0.82
120 BGC BGC XYS BGC 0.407767 0.702128
121 NAG GAL BGC 0.407767 0.836735
122 GAL BGC BGC BGC XYS BGC XYS 0.405405 0.702128
123 BGC BGC BGC XYS BGC XYS GAL 0.405405 0.702128
124 GAL FUC 0.404494 0.733333
125 GAL GLC NAG GAL FUC 0.403509 0.82
126 GLC NAG GAL GAL FUC 0.403509 0.82
127 FUC GAL NAG GAL BGC 0.403509 0.82
128 DAF GLC GLC 0.401869 0.836735
129 DAF BGC GLC 0.401869 0.836735
130 ACI GLD GLC GAL 0.401869 0.836735
131 A2G GAL BGC FUC 0.401786 0.82
132 GLA EGA 0.4 0.73913
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4W93; Ligand: 3L9; 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: 4w93.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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