Receptor
PDB id Resolution Class Description Source Keywords
1CPU 2 Å EC: 3.2.1.1 SUBSITE MAPPING OF THE ACTIVE SITE OF HUMAN PANCREATIC ALPHA USING SUBSTRATES, THE PHARMACOLOGICAL INHIBITOR ACARBOSE, AA CTIVE SITE VARIANT HOMO SAPIENS AMYLASE ACARBOSE GLYCOSYLATION MUTAGENESIS DIABETES CATPANCREATIC ENZYME HUMAN HYDROLASE
Ref.: SUBSITE MAPPING OF THE HUMAN PANCREATIC ALPHA-AMYLA SITE THROUGH STRUCTURAL, KINETIC, AND MUTAGENESIS TECHNIQUES. BIOCHEMISTRY V. 39 4778 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:498;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
CL A:499;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
GLC GLC AGL HMC GLC C:1;
 Valid;
 none;
 submit data
808.757 n/a O(C1C...
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 (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: GLC GLC AGL HMC GLC; Similar ligands found: 65
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC AC1 GLC GLC GLC 1 1
2 GLC GLC G6D GLC ACI GLC 1 1
3 GLC GLC AGL HMC GLC 1 1
4 GLC GLC G6D ACI 0.950617 1
5 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.883721 0.938776
6 GLC AC1 GLC AC1 0.831461 0.959184
7 GLC GLC GLD GLC ACI GLD GLC ACI GLD ACI 0.831461 0.959184
8 GLC GLC G6D GLC ACI G6D ACI 0.831461 0.959184
9 BGC GLC AGL GLC HMC AGL 0.822222 0.938776
10 GLC GLC GLC AC1 0.730337 1
11 GLC GLC GLC GLC GLC GLC AC1 0.730337 1
12 BGC GLC AGL GLC GLC GLC 0.641304 0.86
13 BGC GLC DAF GLC GLC GLC DAF 0.607477 0.921569
14 BGC GLC AC1 GLC AC1 0.607477 0.921569
15 AAO 0.60396 0.957447
16 ARE 0.60396 0.957447
17 GLC GLC GLC G6D ACI GLC GLC 0.59596 0.877551
18 BGC GLC AC1 0.586538 1
19 GLC BGC G6D ACI 0.555556 0.877551
20 GLC GLC AGL HMC 0.553398 0.897959
21 GAL GLC GLD ACI 0.546392 0.877551
22 GLC GLC GLC GLC BGC GLC GLC 0.54321 0.702128
23 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.54321 0.702128
24 MAN BMA BMA BMA BMA BMA BMA 0.54321 0.702128
25 QV4 0.533981 0.957447
26 ACG 0.523364 0.916667
27 GLC GLC G6D ADH GLC GLC 0.521739 0.978723
28 7SA 0.518519 0.918367
29 BGC G6D GLC ACI G6D ACI 0.504762 0.843137
30 GLC GLC GLC DAF DAF 0.504762 0.843137
31 BGC GLC AC1 GLC GLC GLC AC1 0.504762 0.843137
32 BGC DAF 0.494845 0.877551
33 6SA 0.491379 0.957447
34 BGC BGC BGC BGC BGC BGC BGC BGC 0.488889 0.702128
35 GLC GLC AC1 0.466667 0.893617
36 ABC 0.464912 0.916667
37 BGC GAL NGA GAL 0.464646 0.803922
38 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.463158 0.702128
39 BMA BMA BMA BMA GLA 0.463158 0.702128
40 BGC GAL FUC 0.462366 0.723404
41 GLC GAL BGC FUC 0.462366 0.723404
42 BGC GAL FUC GLA 0.454545 0.723404
43 BGC GLC GLC GLC 0.452632 0.702128
44 GLC GLC GLC GLC GLC 0.452632 0.702128
45 BGC GAL GLA 0.444444 0.702128
46 BGC GAL NGA 0.438776 0.803922
47 BGC GAL GLA NGA GAL 0.438095 0.803922
48 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.432692 0.673469
49 BGC BGC BGC BGC BGC XYS 0.432692 0.673469
50 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.432692 0.673469
51 BGC GLA GAL 0.428571 0.702128
52 BMA BMA BMA BMA 0.425532 0.666667
53 G2F SHG BGC BGC 0.423913 0.647059
54 MAN BMA BMA 0.423913 0.673469
55 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.419355 0.6875
56 BGC GAL GLA NGA 0.415094 0.803922
57 BGC BGC BGC XYS BGC XYS 0.413462 0.673469
58 TXT 0.411215 0.836735
59 GLC BGC FUC GAL 0.410526 0.723404
60 G2F BGC BGC BGC BGC BGC 0.410526 0.634615
61 BGC GLC GLC 0.410526 0.702128
62 BGC FUC GAL 0.410526 0.723404
63 BGC BGC BGC XYS 0.407767 0.673469
64 GLC AGL HMC 0.40566 0.897959
65 BGC GAL NAG GAL 0.4 0.803922
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC GLC AGL HMC GLC; Similar ligands found: 2
No: Ligand Similarity coefficient
1 BGC GLC DAF GLC 0.9779
2 BGC GLC GLC GLC GLC 0.9228
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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