Receptor
PDB id Resolution Class Description Source Keywords
1hx0 1.38 Å EC: 3.2.1.1 STRUCTURE OF PIG PANCREATIC ALPHA-AMYLASE COMPLEXED WITH THE "TRUNCATE" ACARBOSE MOLECULE (PSEUDOTRISACCHARIDE) SUS SCROFA ALPHA-AMYLASE INHIBITOR CARBOHYDRATE PANCREAS HYDROLASE
Ref.: ENZYME-CATALYZED CONDENSATION REACTION IN A MAMMALI ALPHA-AMYLASE. HIGH-RESOLUTION STRUCTURAL ANALYSIS ENZYME-INHIBITOR COMPLEX BIOCHEMISTRY V. 40 7700 2001
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;
A:499;
A:501;
A:502;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
EDO A:5000;
A:5001;
A:5002;
A:5003;
A:5004;
A:5005;
A:5006;
A:5007;
A:5008;
A:5010;
A:5014;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
GLC AC1 GLC AC1 B:1;
 Valid;
 none;
 submit data
950.935 n/a O(C1C...
BGC AC1 GLC AC1 B:1;
 Valid;
 none;
 submit data
n/a n/a
GLC EDO GLC C:1;
 Valid;
 none;
 submit data
386.35 n/a O(CCO...
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: GLC AC1 GLC AC1; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC GLD GLC ACI GLD GLC ACI GLD ACI 1 1
2 GLC GLC G6D GLC ACI G6D ACI 1 1
3 GLC AC1 GLC AC1 1 1
4 GLC GLC GLC GLC GLC GLC AC1 0.890244 0.959184
5 GLC GLC GLC AC1 0.890244 0.959184
6 GLC GLC G6D GLC ACI GLC 0.831461 0.959184
7 GLC GLC AC1 GLC GLC GLC 0.831461 0.959184
8 GLC GLC AGL HMC GLC 0.831461 0.959184
9 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.831461 0.979592
10 BGC GLC AGL GLC HMC AGL 0.813187 0.979592
11 GLC GLC G6D ACI 0.786517 0.959184
12 BGC GLC DAF GLC GLC GLC DAF 0.73 0.960784
13 BGC GLC AC1 GLC AC1 0.73 0.960784
14 BGC GLC AC1 0.676768 0.959184
15 7SA 0.571429 0.959184
16 GAL GLC GLD ACI 0.525253 0.843137
17 BGC GLC AGL GLC GLC GLC 0.52 0.826923
18 ARE 0.495413 0.918367
19 AAO 0.495413 0.918367
20 ACG 0.490909 0.918367
21 GLC GLC GLC G6D ACI GLC GLC 0.485981 0.843137
22 BGC GLC AC1 GLC GLC GLC AC1 0.485981 0.882353
23 BGC G6D GLC ACI G6D ACI 0.485981 0.882353
24 GLC GLC GLC DAF DAF 0.485981 0.882353
25 GLC AC1 0.477273 0.857143
26 BGC DAF 0.474747 0.843137
27 GLC GLC AGL HMC 0.463636 0.862745
28 GLC GLC AC1 0.461538 0.857143
29 GLC BGC G6D ACI 0.448598 0.843137
30 ABC 0.435897 0.918367
31 QV4 0.432432 0.918367
32 GLC AGL HMC 0.428571 0.862745
33 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.41573 0.673469
34 MAN BMA BMA BMA BMA BMA BMA 0.41573 0.673469
35 GLC GLC GLC GLC BGC GLC GLC 0.41573 0.673469
36 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.414894 0.66
37 GLC GLC G6D ADH GLC GLC 0.41 0.938776
38 6SA 0.403226 0.918367
Ligand no: 2; Ligand: BGC AC1 GLC AC1; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 3; Ligand: GLC EDO GLC; Similar ligands found: 125
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC EDO GLC 1 1
2 BGC 5VQ GAL GLA 0.745455 0.894737
3 GLC NBU GAL GLA 0.706897 0.85
4 UMQ 0.683333 0.790698
5 DMU 0.683333 0.790698
6 LMU 0.683333 0.790698
7 LMT 0.683333 0.790698
8 BGC GLA GAL 0.666667 0.942857
9 6UZ 0.650794 0.85
10 MGL GAL 0.62963 0.891892
11 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.607143 0.942857
12 MAN BMA BMA BMA BMA BMA BMA 0.607143 0.942857
13 GLC GLC GLC GLC BGC GLC GLC 0.607143 0.942857
14 CM5 0.602941 0.894737
15 MA4 0.594203 0.894737
16 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.575758 0.942857
17 LSE 0.575758 0.693878
18 MAN BMA BMA 0.57377 0.944444
19 BGC XGP 0.566667 0.75
20 G2F SHG BGC BGC 0.548387 0.846154
21 BQZ 0.538462 0.857143
22 GPM GLC 0.532258 0.733333
23 BMA BMA BMA BMA GLA 0.529412 0.942857
24 BGC BGC BGC BGC BGC BGC BGC BGC 0.523077 0.942857
25 G2F BGC BGC BGC BGC BGC 0.523077 0.825
26 NAG GAL BGC GAL 0.520548 0.702128
27 FRU BGC BGC BGC 0.515152 0.871795
28 GLC GLC GLC GLC GLC 0.514706 0.942857
29 BGC GLC GLC GLC 0.514706 0.942857
30 BGC GAL GLA 0.507937 0.942857
31 G2I 0.507463 0.772727
32 BGC OXZ BGC 0.507463 0.693878
33 G3I 0.507463 0.772727
34 BGC GLC GLC 0.5 0.942857
35 SOR GLC GLC 0.5 0.971429
36 XYS GLC GLC 0.492754 0.916667
37 MBG GLA 0.491228 0.891892
38 LAG 0.485714 0.607143
39 GLC BGC BGC 0.485714 0.944444
40 GAL GLA 0.482759 0.942857
41 GLC GLC G6D ADH GLC GLC 0.478873 0.6875
42 NPJ 0.472222 0.6
43 5QP 0.467742 0.888889
44 RCB 0.459459 0.6
45 GLO GLC GLC 0.459459 0.944444
46 RR7 GLC 0.459016 0.944444
47 10M 0.458333 0.73913
48 BMA BMA BMA BMA GLA BMA GLA 0.455696 0.868421
49 TVD GAL 0.454545 0.647059
50 NAG GAL 0.454545 0.702128
51 MGL SGC BGC BGC 0.453333 0.825
52 FUC GAL 0.451613 0.888889
53 DEG 0.448276 0.775
54 BMA MAN MAN 0.447761 0.942857
55 GLO GLC GLC GLC 0.447368 0.944444
56 BGC GAL NGA GAL 0.447368 0.702128
57 MAN IPD MAN 0.444444 0.75
58 BGC BGC BGC BGC BGC BGC BGC 0.444444 0.942857
59 BGC BGC BGC 0.444444 0.942857
60 GLC BGC BGC BGC 0.444444 0.942857
61 BGC BGC BGC BGC BGC 0.444444 0.942857
62 BGC BGC BGC BGC BGC BGC 0.444444 0.942857
63 BGC BGC BGC BGC BGC XYS 0.443038 0.944444
64 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.443038 0.944444
65 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.443038 0.944444
66 MBG GAL 0.442623 0.891892
67 RZM 0.442623 0.695652
68 GTM BGC BGC 0.438356 0.825
69 IPD MAN 0.4375 0.704545
70 BGC SPH GAL OLA 0.436782 0.648148
71 BGC SPH GAL DAO 0.436782 0.648148
72 GLC GLC GLC 0.43662 0.944444
73 BGC BGC BGC XYS BGC XYS 0.435897 0.944444
74 BOG 0.435484 0.744186
75 BNG 0.435484 0.744186
76 HSJ 0.435484 0.744186
77 J5B 0.433333 0.842105
78 EBQ 0.433333 0.842105
79 BGC GLC AGL GLC GLC GLC 0.432099 0.6875
80 RGG 0.431034 0.885714
81 GLC DMJ 0.430769 0.702128
82 MAN NAG GAL 0.426667 0.702128
83 OPM MAN MAN 0.426667 0.809524
84 JZR 0.42623 0.72093
85 BHG 0.42623 0.72093
86 HEX GLC 0.42623 0.72093
87 ABL 0.424242 0.708333
88 FRU BMA 0.421875 0.846154
89 GAL NAG GAL 0.421053 0.702128
90 BGC BGC XYS GAL 0.421053 0.944444
91 BGC 4MU BGC 0.419753 0.733333
92 B7G 0.419355 0.744186
93 KGM 0.419355 0.744186
94 H1M MAN MAN 0.418919 0.921053
95 MGL SGC 0.415385 0.825
96 9MR 0.415385 0.75
97 ISX 0.415385 0.727273
98 IFM BGC 0.415385 0.717391
99 BGC OXZ 0.415385 0.673469
100 BGC 4MU BGC BGC BGC 0.414634 0.733333
101 BGC GAL GLA NGA GAL 0.414634 0.702128
102 NAG BMA 0.414286 0.66
103 BGC FUC GAL 0.414286 0.916667
104 MMA MAN MAN 0.414286 0.891892
105 BMA BMA BMA BMA 0.414286 0.888889
106 GLC BGC FUC GAL 0.414286 0.916667
107 MAN MAN BMA 0.414286 0.944444
108 BGC GAL NGA 0.413333 0.702128
109 AHR FUB 0.410714 0.810811
110 BGC BGC BGC XYS 0.410256 0.944444
111 NOY BGC 0.409091 0.673469
112 NOJ GLC 0.409091 0.702128
113 MAN MNM 0.409091 0.673469
114 BGC 18C GAL 0.408602 0.625
115 BGC SPH GAL OCA 0.408602 0.625
116 MAN MAN 0.403226 0.888889
117 CJX 0.402985 0.723404
118 GCU BGC 0.402985 0.864865
119 NGT GAL 0.402778 0.634615
120 BGC GAL NAG GAL 0.4 0.702128
121 BGC BGC BGC XYS XYS GAL GAL 0.4 0.944444
122 DGO MAN 0.4 0.864865
123 BGC BGC BGC BGC 0.4 0.942857
124 GLC GAL EMB GAL MEC 0.4 0.660377
125 NAG GAL GAL 0.4 0.702128
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC AC1 GLC AC1; Similar ligands found: 3
No: Ligand Similarity coefficient
1 BGC AC1 GLC AC1 0.9788
2 GLC GLC GLC GLC GLC GLC 0.9208
3 BGC G6D GLC ACI GLD ACI 0.8940
Ligand no: 2; Ligand: BGC AC1 GLC AC1; Similar ligands found: 4
No: Ligand Similarity coefficient
1 BGC AC1 GLC AC1 1.0000
2 GLC AC1 GLC AC1 0.9788
3 BGC G6D GLC ACI GLD ACI 0.9250
4 GLC GLC GLC GLC GLC GLC 0.9117
Ligand no: 3; Ligand: GLC EDO GLC; Similar ligands found: 2
No: Ligand Similarity coefficient
1 GLC GLC 0.9109
2 BGC GLC 0.8923
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
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