Receptor
PDB id Resolution Class Description Source Keywords
1NM9 2.1 Å EC: 3.2.1.1 CRYSTAL STRUCTURE OF RECOMBINANT HUMAN SALIVARY AMYLASE MUTA HOMO SAPIENS C-H... HYDROGEN BOND TIM BARREL CATALYSIS HYDROLASE
Ref.: HUMAN SALIVARY ALPHA-AMYLASE TRP58 SITUATED AT SUBS CRITICAL FOR ENZYME ACTIVITY. EUR.J.BIOCHEM. V. 271 2517 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:497;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CL A:498;
Invalid;
none;
submit data
35.453 Cl [Cl-]
GLC A:552;
Invalid;
none;
submit data
180.156 C6 H12 O6 C([C@...
GLC AGL HMC B:1;
Valid;
none;
submit data
481.451 n/a O(C1C...
GLC AGL C:1;
Invalid;
none;
submit data
310.323 n/a O(C1C...
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 AGL HMC; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC AGL HMC 1 1
2 GLC GLC AGL HMC 0.689655 1
3 GLC GLC AC1 0.469136 0.795918
4 GLC GLC GLC GLC GLC GLC AC1 0.46875 0.897959
5 GLC GLC GLC AC1 0.46875 0.897959
6 7SA 0.438095 0.897959
7 GLC AC1 GLC AC1 0.428571 0.862745
8 GLC GLC G6D GLC ACI G6D ACI 0.428571 0.862745
9 GLC GLC GLD GLC ACI GLD GLC ACI GLD ACI 0.428571 0.862745
10 AAO 0.419048 0.93617
11 ARE 0.419048 0.93617
12 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.417722 0.717391
13 GLC GLC GLC GLC BGC GLC GLC 0.417722 0.717391
14 MAN BMA BMA BMA BMA BMA BMA 0.417722 0.717391
15 ACG 0.415094 0.895833
16 BGC GAL FUC 0.413793 0.73913
17 GLC GAL BGC FUC 0.413793 0.73913
18 GLC GLC G6D ACI 0.407767 0.897959
19 GLC GLC AC1 GLC GLC GLC 0.40566 0.897959
20 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.40566 0.843137
21 GLC GLC G6D GLC ACI GLC 0.40566 0.897959
22 GLC GLC AGL HMC GLC 0.40566 0.897959
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC AGL HMC; Similar ligands found: 3
No: Ligand Similarity coefficient
1 BGC DAF 0.9645
2 GLC AC1 0.9626
3 GLC DAF 0.9339
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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