Receptor
PDB id Resolution Class Description Source Keywords
3BAJ 2.1 Å EC: 3.2.1.1 HUMAN PANCREATIC ALPHA-AMYLASE IN COMPLEX WITH NITRATE AND A HOMO SAPIENS AMYLASE ANION ACTIVATION HUMAN PANCREATIC ENZYME HYDROLACARBOSE TRANSGLYCOSYLATION CHLORIDE NITRATE CARBOHYDRAMETABOLISM GLYCOPROTEIN GLYCOSIDASE METAL-BINDING PYRROCARBOXYLIC ACID SECRETED
Ref.: ALTERNATIVE CATALYTIC ANIONS DIFFERENTIALLY MODULAT ALPHA-AMYLASE ACTIVITY AND SPECIFICITY BIOCHEMISTRY V. 47 3332 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ARE A:500;
Valid;
none;
submit data
807.745 C31 H53 N O23 C[C@@...
CA A:498;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
NAG A:497;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NO3 A:501;
Invalid;
none;
submit data
62.005 N O3 [N+](...
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 (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3OLE Ki = 0.0147 uM GLC GLC G6D GLC ACI G6D ACI 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 = 1.2549 uM GLC GLC G6D GLC ACI 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 BGC GLC G6D GLC HSD G6D HSD 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 GLC AGL HMC n/a n/a
15 3IJ7 - GLF B8D n/a n/a
16 5TD4 - GLC GLC GLC GLC GLC GLC n/a n/a
17 3OLI Ki = 0.0416 uM GLC GLC G6D GLC HSD G6D HSD n/a n/a
18 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C([C@@H]1[....
19 1XCX - BGC GLC AC1 n/a n/a
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 - GLC AC1 n/a n/a
23 2QV4 - QV4 C31 H53 N O23 C[C@@H]1[C....
24 3IJ9 - B0D C6 H10 F2 O5 C([C@]1([C....
25 6OCN - NAG C8 H15 N O6 CC(=O)N[C@....
26 3IJ8 - B0D C6 H10 F2 O5 C([C@]1([C....
27 6OBX - ZXU C36 H32 N2 O12 c1cc(ccc1C....
28 1NM9 - GLC AGL HMC n/a n/a
29 4GQQ - 0XR C11 H12 O4 CCOC(=O)/C....
30 3BAJ - ARE C31 H53 N O23 C[C@@H]1[C....
31 4GQR Ki = 110 uM MYC C15 H10 O8 c1c(cc(c(c....
70% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3OLE Ki = 0.0147 uM GLC GLC G6D GLC ACI G6D ACI 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 = 1.2549 uM GLC GLC G6D GLC ACI 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 BGC GLC G6D GLC HSD G6D HSD 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 GLC AGL HMC n/a n/a
15 3IJ7 - GLF B8D n/a n/a
16 5TD4 - GLC GLC GLC GLC GLC GLC n/a n/a
17 3OLI Ki = 0.0416 uM GLC GLC G6D GLC HSD G6D HSD n/a n/a
18 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C([C@@H]1[....
19 1XCX - BGC GLC AC1 n/a n/a
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 - GLC AC1 n/a n/a
23 2QV4 - QV4 C31 H53 N O23 C[C@@H]1[C....
24 3IJ9 - B0D C6 H10 F2 O5 C([C@]1([C....
25 6OCN - NAG C8 H15 N O6 CC(=O)N[C@....
26 3IJ8 - B0D C6 H10 F2 O5 C([C@]1([C....
27 6OBX - ZXU C36 H32 N2 O12 c1cc(ccc1C....
28 1NM9 - GLC AGL HMC n/a n/a
29 4GQQ - 0XR C11 H12 O4 CCOC(=O)/C....
30 3BAJ - ARE C31 H53 N O23 C[C@@H]1[C....
31 4GQR Ki = 110 uM MYC C15 H10 O8 c1c(cc(c(c....
32 1OSE - BGC AC1 GLC AC1 n/a n/a
33 3L2M - GLC GLC GLC GLC GLC GLC n/a n/a
34 1HX0 - GLC AC1 GLC AC1 n/a n/a
35 1WO2 - BGC GLC GLC n/a n/a
36 1JFH Ki = 9 mM MA3 MA2 n/a n/a
37 3L2L - GLC GLC GLC GLC n/a n/a
38 1UA3 - GLC GLC GLC n/a n/a
39 1VAH - NPO C6 H5 N O3 c1cc(ccc1[....
40 1PPI Ki = 9.7 uM BGC GLC DAF GLC n/a n/a
41 1PIG ic50 = 0.7 nM BGC GLC AGL GLC HMC AGL n/a n/a
50% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 3OLE Ki = 0.0147 uM GLC GLC G6D GLC ACI G6D ACI 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 = 1.2549 uM GLC GLC G6D GLC ACI 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 BGC GLC G6D GLC HSD G6D HSD 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 GLC AGL HMC n/a n/a
15 3IJ7 - GLF B8D n/a n/a
16 5TD4 - GLC GLC GLC GLC GLC GLC n/a n/a
17 3OLI Ki = 0.0416 uM GLC GLC G6D GLC HSD G6D HSD n/a n/a
18 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C([C@@H]1[....
19 1XCX - BGC GLC AC1 n/a n/a
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 - GLC AC1 n/a n/a
23 2QV4 - QV4 C31 H53 N O23 C[C@@H]1[C....
24 3IJ9 - B0D C6 H10 F2 O5 C([C@]1([C....
25 6OCN - NAG C8 H15 N O6 CC(=O)N[C@....
26 3IJ8 - B0D C6 H10 F2 O5 C([C@]1([C....
27 6OBX - ZXU C36 H32 N2 O12 c1cc(ccc1C....
28 1NM9 - GLC AGL HMC n/a n/a
29 4GQQ - 0XR C11 H12 O4 CCOC(=O)/C....
30 3BAJ - ARE C31 H53 N O23 C[C@@H]1[C....
31 4GQR Ki = 110 uM MYC C15 H10 O8 c1c(cc(c(c....
32 6M4M - GLC GLC GLC GLC GLC GLC n/a n/a
33 1OSE - BGC AC1 GLC AC1 n/a n/a
34 3L2M - GLC GLC GLC GLC GLC GLC n/a n/a
35 1HX0 - GLC AC1 GLC AC1 n/a n/a
36 1WO2 - BGC GLC GLC n/a n/a
37 1JFH Ki = 9 mM MA3 MA2 n/a n/a
38 3L2L - GLC GLC GLC GLC n/a n/a
39 1UA3 - GLC GLC GLC n/a n/a
40 1VAH - NPO C6 H5 N O3 c1cc(ccc1[....
41 1PPI Ki = 9.7 uM BGC GLC DAF GLC n/a n/a
42 1PIG ic50 = 0.7 nM BGC GLC AGL GLC HMC AGL n/a n/a
43 1G94 - GLC GLC GLC DAF DAF n/a n/a
44 1KXH - GLC GLC AC1 n/a n/a
45 1G9H - BGC DAF n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ARE; Similar ligands found: 64
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 GLC GLC AC1 GLC GLC GLC 0.60396 0.957447
9 GLC GLC G6D GLC ACI GLC 0.60396 0.957447
10 GLC GLC AGL HMC GLC 0.60396 0.957447
11 GLC GLC G6D ACI 0.564356 0.957447
12 GLC GLC AGL HMC 0.553398 0.93617
13 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.54321 0.733333
14 GLC GLC GLC GLC BGC GLC GLC 0.54321 0.733333
15 MAN BMA BMA BMA BMA BMA BMA 0.54321 0.733333
16 TXT 0.540816 0.87234
17 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.528302 0.897959
18 GLC GLC G6D ADH GLC GLC 0.521739 0.93617
19 GLC GLC G6D GLC ACI G6D ACI 0.495413 0.918367
20 GLC AC1 GLC AC1 0.495413 0.918367
21 GLC GLC GLD GLC ACI GLD GLC ACI GLD ACI 0.495413 0.918367
22 BGC GAL NGA GAL 0.494845 0.836735
23 BGC GLC AGL GLC HMC AGL 0.490909 0.897959
24 BGC BGC BGC BGC BGC BGC BGC BGC 0.488889 0.733333
25 BGC GAL NGA 0.484211 0.836735
26 BGC GLC AGL GLC GLC GLC 0.480392 0.82
27 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.478723 0.733333
28 BMA BMA BMA BMA GLA 0.478723 0.733333
29 GLC GLC AC1 0.466667 0.851064
30 BGC GAL GLA NGA GAL 0.466019 0.836735
31 BGC GAL GLA NGA 0.456311 0.836735
32 BGC GAL FUC GLA 0.454545 0.755556
33 GLC GLC GLC GLC GLC GLC AC1 0.45283 0.957447
34 GLC GLC GLC AC1 0.45283 0.957447
35 BGC GLC GLC GLC 0.452632 0.733333
36 GLC GLC GLC GLC GLC 0.452632 0.733333
37 GLC GLC GLC G6D ACI GLC GLC 0.449541 0.836735
38 BGC GAL FUC 0.446809 0.755556
39 GLC GAL BGC FUC 0.446809 0.755556
40 BGC BGC BGC BGC BGC XYS 0.446602 0.702128
41 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.446602 0.702128
42 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.446602 0.702128
43 BGC GAL GLA 0.444444 0.733333
44 BMA BMA BMA BMA 0.44086 0.695652
45 G2F SHG BGC BGC 0.43956 0.673469
46 BGC GLA GAL 0.428571 0.733333
47 BGC BGC BGC XYS BGC XYS 0.427184 0.702128
48 BGC GAL NAG GAL 0.427184 0.836735
49 BGC FUC GAL 0.425532 0.755556
50 GLC BGC FUC GAL 0.425532 0.755556
51 GLC AGL HMC 0.419048 0.93617
52 GLC BGC G6D ACI 0.412844 0.836735
53 GLC GAL EMB GAL MEC 0.412281 0.661017
54 BGC GLC GLC 0.410526 0.733333
55 GLC GAL NAG GAL FUC GLA 0.410256 0.82
56 MAN BMA BMA 0.408602 0.702128
57 BGC GAL NAG 0.407767 0.836735
58 BGC BGC BGC XYS 0.407767 0.702128
59 BGC BGC BGC XYS BGC XYS GAL 0.405405 0.702128
60 FUC GAL 0.404494 0.733333
61 BGC GAL NAG GAL FUC 0.403509 0.82
62 GAL GLC GLD ACI 0.401869 0.836735
63 BGC GAL FUC A2G 0.401786 0.82
64 BGC BGC BGC XYS XYS GAL GAL 0.4 0.702128
Similar Ligands (3D)
Ligand no: 1; Ligand: ARE; Similar ligands found: 2
No: Ligand Similarity coefficient
1 BGC GLC DAF GLC 0.9610
2 BGC GLC GLC GLC GLC 0.9260
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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