Receptor
PDB id Resolution Class Description Source Keywords
2QV4 1.97 Å EC: 3.2.1.1 HUMAN PANCREATIC ALPHA-AMYLASE COMPLEXED WITH NITRITE AND AC HOMO SAPIENS AMYLASE PICHIA PASTORIS GLYCOSYLATED PROTEIN MUTAGENESISDIABETES CATALYSIS PANCREATIC ENZYME HUMAN HYDROLASE ACTIVATION NITRITE CHLORIDE ACARBOSE TRANSGLYCOSYLATIONCARBOHYDRATE METABOLISM GLYCOPROTEIN GLYCOSIDASE METAL-BPYRROLIDONE CARBOXYLIC 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
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...
NO2 A:499;
Invalid;
none;
submit data
46.005 N O2 N(=O)...
QV4 A:500;
Valid;
none;
submit data
807.745 C31 H53 N O23 C[C@@...
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: QV4; Similar ligands found: 103
No: Ligand ECFP6 Tc MDL keys Tc
1 QV4 1 1
2 ARE 0.816092 1
3 AAO 0.816092 1
4 6SA 0.742268 1
5 ABC 0.715789 0.956522
6 ACG 0.709677 0.956522
7 7SA 0.684211 0.957447
8 ACR 0.578947 1
9 QPS 0.578947 1
10 GLC GLC ACI G6D GLC GLC 0.533981 0.957447
11 GLC GLC DAF BGC 0.533981 0.957447
12 GLC GLC AGL HMC GLC 0.533981 0.957447
13 ACR GLC GLC GLC 0.533981 0.957447
14 IAB 0.533333 1
15 3SA 0.526316 1
16 ABD 0.505155 0.854167
17 GLC ACI GLD GAL 0.495146 0.957447
18 GLC ACI G6D GLC 0.495146 0.957447
19 MAN BMA BMA BMA BMA BMA 0.493827 0.733333
20 MAN MAN BMA BMA BMA BMA 0.493827 0.733333
21 GLC BGC BGC BGC BGC 0.493827 0.733333
22 BGC BGC GLC 0.493827 0.733333
23 BGC BGC BGC 0.493827 0.733333
24 MLR 0.493827 0.733333
25 MAN BMA BMA 0.493827 0.733333
26 BGC BGC BGC GLC 0.493827 0.733333
27 BGC BGC BGC BGC BGC BGC 0.493827 0.733333
28 BGC GLC GLC GLC 0.493827 0.733333
29 GLC BGC BGC BGC 0.493827 0.733333
30 MAN BMA BMA BMA BMA 0.493827 0.733333
31 BGC GLC GLC 0.493827 0.733333
32 CE6 0.493827 0.733333
33 CEY 0.493827 0.733333
34 BMA MAN BMA 0.493827 0.733333
35 B4G 0.493827 0.733333
36 GLC BGC BGC 0.493827 0.733333
37 MT7 0.493827 0.733333
38 GLA GAL GLC 0.493827 0.733333
39 CT3 0.493827 0.733333
40 BGC BGC BGC BGC BGC 0.493827 0.733333
41 GLA GAL BGC 0.493827 0.733333
42 GLC GLC BGC 0.493827 0.733333
43 CTT 0.493827 0.733333
44 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.493827 0.733333
45 BMA BMA BMA BMA BMA BMA 0.493827 0.733333
46 BMA BMA BMA BMA BMA 0.493827 0.733333
47 GLC GLC GLC GLC GLC 0.493827 0.733333
48 CE8 0.493827 0.733333
49 GLC BGC GLC 0.493827 0.733333
50 BGC BGC BGC BGC 0.493827 0.733333
51 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.493827 0.733333
52 BMA BMA BMA 0.493827 0.733333
53 DXI 0.493827 0.733333
54 CTR 0.493827 0.733333
55 BGC GLC GLC GLC GLC 0.493827 0.733333
56 BGC GLC GLC GLC GLC GLC GLC 0.493827 0.733333
57 GAL GAL GAL 0.493827 0.733333
58 GLC BGC BGC BGC BGC BGC 0.493827 0.733333
59 CE5 0.493827 0.733333
60 MTT 0.493827 0.733333
61 GLC GAL GAL 0.493827 0.733333
62 CEX 0.493827 0.733333
63 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.462963 0.897959
64 LAT GLA 0.45 0.733333
65 CBI 0.444444 0.733333
66 BGC BMA 0.444444 0.733333
67 LAT 0.444444 0.733333
68 CBK 0.444444 0.733333
69 MAB 0.444444 0.733333
70 MAL 0.444444 0.733333
71 N9S 0.444444 0.733333
72 GLA GAL 0.444444 0.733333
73 B2G 0.444444 0.733333
74 BGC BGC BGC BGC BGC BGC BGC BGC 0.444444 0.733333
75 GLC GAL 0.444444 0.733333
76 GAL BGC 0.444444 0.733333
77 GLA GLA 0.444444 0.733333
78 LBT 0.444444 0.733333
79 BGC GAL 0.444444 0.733333
80 BMA GAL 0.444444 0.733333
81 NGA GAL BGC 0.442105 0.836735
82 GAL FUC 0.440476 0.733333
83 BMA BMA GLA BMA BMA 0.43617 0.733333
84 HSD G6D GLC HSD G6D GLC GLC 0.432432 0.918367
85 ACI G6D GLC ACI G6D GLC GLC 0.432432 0.918367
86 HSD G6D GLC HSD G6D GLC BGC 0.432432 0.918367
87 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.432432 0.918367
88 AGL GLC HMC AGL GLC BGC 0.428571 0.897959
89 GAL NGA GLA BGC GAL 0.427184 0.836735
90 GLC GLC GLC BGC 0.425532 0.733333
91 BGC BGC BGC XYS BGC BGC 0.421569 0.702128
92 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.421569 0.702128
93 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.421569 0.702128
94 GLA EGA 0.418605 0.73913
95 NGA GLA GAL BGC 0.417476 0.836735
96 MMA MAN 0.416667 0.73913
97 DR5 0.416667 0.73913
98 TXT 0.413462 0.87234
99 GAC 0.413462 0.87234
100 GLA GAL BGC 5VQ 0.411111 0.708333
101 GAL BGC NAG GAL 0.405941 0.836735
102 GLC GLC XYP 0.404255 0.733333
103 GLA GAL GAL 0.4 0.733333
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
APoc FAQ
Feedback