Receptor
PDB id Resolution Class Description Source Keywords
1JFH 2.03 Å EC: 3.2.1.1 STRUCTURE OF A PANCREATIC ALPHA-AMYLASE BOUND TO A SUBSTRATE AT 2.03 ANGSTROM RESOLUTION SUS SCROFA HYDROLASE O-GLYCOSYL ALPHA-AMYLASE METHYL 4 4-prime -DITHIO-ALMALTOTRIOSIDE
Ref.: STRUCTURE OF A PANCREATIC ALPHA-AMYLASE BOUND TO A ANALOGUE AT 2.03 A RESOLUTION. PROTEIN SCI. V. 6 2285 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:500;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CL A:498;
Invalid;
none;
submit data
35.453 Cl [Cl-]
MA3 MA2 B:1;
Valid;
none;
Ki = 9 mM
402.485 n/a S(C)C...
MA1 GLC C:1;
D:1;
Valid;
Valid;
none;
none;
Ki = 9 mM
374.431 n/a S(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PIG 2.2 Å EC: 3.2.1.1 PIG PANCREATIC ALPHA-AMYLASE COMPLEXED WITH THE OLIGOSACCHAR SUS SCROFA ALPHA-AMYLASE ALPHA-1 4-GLUCAN-4-GLUCANOHYDROLASE GLYCOSYLTRANSFERASE GLYCOSYLTRANSFERASE
Ref.: CARBOHYDRATE AND PROTEIN-BASED INHIBITORS OF PORCIN PANCREATIC ALPHA-AMYLASE: STRUCTURE ANALYSIS AND CO OF THEIR BINDING CHARACTERISTICS. J.MOL.BIOL. V. 260 409 1996
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1OSE - BGC AC1 GLC AC1 n/a n/a
2 3L2M - GLC GLC GLC GLC GLC GLC n/a n/a
3 1HX0 - GLC AC1 GLC AC1 n/a n/a
4 1WO2 - BGC GLC GLC n/a n/a
5 1JFH Ki = 9 mM MA3 MA2 n/a n/a
6 3L2L - GLC GLC GLC GLC n/a n/a
7 1UA3 - GLC GLC GLC n/a n/a
8 1VAH - NPO C6 H5 N O3 c1cc(ccc1[....
9 1PPI Ki = 9.7 uM BGC GLC DAF GLC n/a n/a
10 1PIG ic50 = 0.7 nM BGC GLC AGL GLC HMC AGL n/a n/a
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: MA3 MA2; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 MA3 MA2 1 1
2 GTM SGC SGC BGC 0.714286 0.9
3 MA3 SGC SSG SSG BGC 0.714286 0.9
4 GTM BGC BGC 0.567164 0.9
5 MGL SGC SGC GLC 0.535211 0.9
6 GTM BGC BGC GDA 0.534247 0.734694
7 MGL SGC BGC BGC 0.493151 0.9
8 U2A BGC 0.467742 0.9
9 Z4R MAN 0.4375 0.9
10 SGC SGC BGC 0.4 0.825
Ligand no: 2; Ligand: MA1 GLC; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 MA1 GLC 1 1
2 SSG SGC SSG GLC 0.914894 1
3 SGC BGC 0.615385 0.971429
4 SGC SGC BGC 0.571429 0.971429
5 YIO GAL 0.543478 1
6 GTM SGC SGC BGC 0.52459 0.894737
7 MA3 SGC SSG SSG BGC 0.52459 0.894737
8 U2A BGC 0.491525 0.894737
9 YIO 0.478261 0.882353
10 SGC BGC SGC BGC SGC BGC SGC BGC 0.464789 0.944444
11 Z4R MAN 0.459016 0.894737
12 GS1 SGC BGC SGC 0.44 0.944444
13 MGL SGC SGC GLC 0.432432 0.894737
14 QWJ 0.412698 0.918919
Similar Ligands (3D)
Ligand no: 1; Ligand: MA3 MA2; Similar ligands found: 8
No: Ligand Similarity coefficient
1 GLC GLC 0.9031
2 BGC GLC 0.8973
3 MA1 GLC 0.8810
4 RR7 GLC 0.8772
5 GLC BGC 0.8767
6 TW7 GLC 0.8708
7 BGC BGC 0.8643
8 NOJ GLC 0.8568
Ligand no: 2; Ligand: MA1 GLC; Similar ligands found: 31
No: Ligand Similarity coefficient
1 GLC GLC 0.9606
2 GLF B8D 0.9494
3 BGC GLC 0.9424
4 TW7 GLC 0.9287
5 RZM 0.9222
6 NOJ GLC 0.9203
7 BGC BGC 0.9159
8 RR7 GLC 0.9115
9 FRU GLC 0.9056
10 GLC BGC 0.9048
11 BDF GLC 0.9021
12 SGC GLC 0.9009
13 GLC 7LQ 0.9002
14 MYG 0.8944
15 DGO Z61 0.8925
16 GLC GAL 0.8908
17 GLC DMJ 0.8891
18 Z5L MAN 0.8861
19 MMA MAN 0.8854
20 BGC GAL 0.8824
21 MA3 MA2 0.8810
22 MAN GLC 0.8809
23 XMM 0.8788
24 BQZ 0.8780
25 BMA MAN 0.8698
26 MBG GLA 0.8671
27 BMA BMA 0.8615
28 BMA GLA 0.8590
29 BGC BMA 0.8567
30 GLC GLA 0.8566
31 145 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PIG; Ligand: GLC GLC; 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: 1pig.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1PIG; Ligand: GLC BGC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1pig.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1PIG; Ligand: BGC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1pig.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1PIG; Ligand: BGC GLC AGL GLC HMC AGL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1pig.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback