Receptor
PDB id Resolution Class Description Source Keywords
1U30 1.9 Å EC: 3.2.1.1 IN SITU EXTENSION AS AN APPROACH FOR IDENTIFYING NOVEL ALPHA INHIBITORS, STRUCTURE CONTAINING MALTOSYL-ALPHA (1,4)-D- G LUCONHYDROXIMO-1,5-LACTAM HOMO SAPIENS GLYCOSIDASE HUMAN PANCREATIC ALPHA-AMYLASE ACARBOSE INHIBGLUCOSIDASE ENZYME MECHANISM HYDROLASE
Ref.: IN SITU EXTENSION AS AN APPROACH FOR IDENTIFYING NO ALPHA-AMYLASE INHIBITORS. J.BIOL.CHEM. V. 279 48282 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-]
GOX A:500;
Valid;
none;
Ki = 1.8 mM
192.17 C6 H12 N2 O5 C([C@...
LAG A:501;
Valid;
none;
submit data
516.451 C18 H32 N2 O15 C([C@...
NAG A:499;
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: GOX; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 GTL 1 1
2 GOX 1 1
3 15A 0.534884 0.788462
4 17B 0.489362 0.773585
Ligand no: 2; Ligand: LAG; Similar ligands found: 90
No: Ligand ECFP6 Tc MDL keys Tc
1 LAG 1 1
2 LM2 0.772727 0.931035
3 LAT GLA 0.590164 0.6
4 ABL 0.58209 0.728814
5 BGC BGC GLC 0.545455 0.6
6 GLC BGC BGC BGC BGC 0.545455 0.6
7 MAN BMA BMA 0.545455 0.6
8 MAN MAN BMA BMA BMA BMA 0.545455 0.6
9 MLR 0.545455 0.6
10 BGC BGC BGC 0.545455 0.6
11 BGC BGC BGC BGC BGC BGC 0.545455 0.6
12 BGC BGC BGC GLC 0.545455 0.6
13 GLC BGC BGC BGC 0.545455 0.6
14 MAN BMA BMA BMA BMA 0.545455 0.6
15 BMA BMA BMA BMA BMA 0.545455 0.6
16 BGC GLC GLC 0.545455 0.6
17 BMA BMA BMA BMA BMA BMA 0.545455 0.6
18 CTT 0.545455 0.6
19 GLC GLC BGC 0.545455 0.6
20 BGC GLC GLC GLC 0.545455 0.6
21 GLA GAL BGC 0.545455 0.6
22 CT3 0.545455 0.6
23 GLA GAL GLC 0.545455 0.6
24 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.545455 0.6
25 CE6 0.545455 0.6
26 CEY 0.545455 0.6
27 B4G 0.545455 0.6
28 BMA MAN BMA 0.545455 0.6
29 GLC BGC BGC 0.545455 0.6
30 MT7 0.545455 0.6
31 MAN BMA BMA BMA BMA BMA 0.545455 0.6
32 BGC BGC BGC BGC BGC 0.545455 0.6
33 GLC BGC BGC BGC BGC BGC 0.545455 0.6
34 GLC GAL GAL 0.545455 0.6
35 CE8 0.545455 0.6
36 BGC GLC GLC GLC GLC 0.545455 0.6
37 GAL GAL GAL 0.545455 0.6
38 BGC BGC BGC BGC 0.545455 0.6
39 BGC GLC GLC GLC GLC GLC GLC 0.545455 0.6
40 CE5 0.545455 0.6
41 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.545455 0.6
42 BMA BMA BMA 0.545455 0.6
43 GLC BGC GLC 0.545455 0.6
44 CTR 0.545455 0.6
45 DXI 0.545455 0.6
46 MTT 0.545455 0.6
47 GLC GLC GLC GLC GLC 0.545455 0.6
48 CEX 0.545455 0.6
49 G3I 0.506667 0.689655
50 G2I 0.506667 0.689655
51 OXZ BGC BGC 0.506667 0.807018
52 GLC GLC XYP 0.486842 0.6
53 MAL EDO 0.485714 0.607143
54 LAT 0.484848 0.6
55 BMA GAL 0.484848 0.6
56 LBT 0.484848 0.6
57 MAL 0.484848 0.6
58 GLA GAL 0.484848 0.6
59 MAB 0.484848 0.6
60 B2G 0.484848 0.6
61 CBI 0.484848 0.6
62 CBK 0.484848 0.6
63 BGC BMA 0.484848 0.6
64 BGC GAL 0.484848 0.6
65 GLA GLA 0.484848 0.6
66 GLC GAL 0.484848 0.6
67 GAL BGC 0.484848 0.6
68 N9S 0.484848 0.6
69 BGC BGC BGC BGC BGC BGC BGC BGC 0.48 0.6
70 RZM 0.470588 0.689655
71 RCB 0.463415 0.6875
72 GLO GLC GLC GLC 0.45 0.618182
73 SOR GLC GLC GLC 0.45 0.618182
74 BMA BMA GLA BMA BMA 0.45 0.6
75 NPJ 0.439024 0.6875
76 GLC GLC GLC BGC 0.4375 0.6
77 MVP 0.432432 0.612903
78 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.431818 0.607143
79 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.431818 0.607143
80 BGC BGC BGC XYS BGC BGC 0.431818 0.607143
81 GLA GAL GAL 0.426667 0.6
82 2M4 0.426471 0.6
83 SOR GLC GLC 0.425 0.618182
84 TRE 0.409836 0.6
85 BGC BGC XYS BGC 0.402299 0.607143
86 LB2 0.4 0.6
87 BGC BGC BGC XYS GAL 0.4 0.607143
88 M3M 0.4 0.6
89 NGR 0.4 0.6
90 MAN GLC 0.4 0.6
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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