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 A:1993;
Valid;
none;
submit data n/a n/a n/a n/a
BGC AC1 GLC AC1 A:2993;
Valid;
none;
submit data n/a n/a n/a n/a
MAL EDO A:1994;
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 OLIGOSACCHARIDE V-1532 SUS SCROFA ALPHA-AMYLASE ALPHA-1 4-GLUCAN-4-GLUCANOHYDROLASE GLYCOSYLTRANSFERASE
Ref.: CARBOHYDRATE AND PROTEIN-BASED INHIBITORS OF PORCINE PANCREATIC ALPHA-AMYLASE: STRUCTURE ANALYSIS AND COMPARISON 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 14 families.
1 1OSE - BGC C6 H12 O6 C([C@@H]1[....
2 3L2M - GLC GLC GLC GLC GLC GLC n/a n/a
3 1HX0 - GLC AC1 GLC AC1 n/a n/a
4 1WO2 - GLC BGC n/a n/a
5 1JFH Ki = 9 mM GLC MA1 n/a n/a
6 3L2L - GLC GLC GLC GLC n/a n/a
7 1UA3 - MAL C12 H22 O11 C([C@@H]1[....
8 1VAH - NPO C6 H5 N O3 c1cc(ccc1[....
9 1PPI Ki = 9.7 uM GLC GLC DAF BGC n/a n/a
10 1PIG ic50 = 0.7 nM AGL GLC HMC AGL GLC BGC n/a n/a
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: GLC AC1 GLC AC1; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 2; Ligand: BGC AC1 GLC AC1; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 3; Ligand: MAL EDO; Similar ligands found: 189
No: Ligand ECFP6 Tc MDL keys Tc
1 MAL EDO 1 1
2 GLA GAL BGC 5VQ 0.745455 0.894737
3 GLA EGA 0.716981 0.891892
4 GLA GAL GLC NBU 0.706897 0.85
5 UMQ 0.683333 0.790698
6 LMT 0.683333 0.790698
7 DMU 0.683333 0.790698
8 LMU 0.683333 0.790698
9 LAT GLA 0.666667 0.942857
10 6UZ 0.650794 0.85
11 MMA MAN 0.62963 0.891892
12 DR5 0.62963 0.891892
13 CEY 0.607143 0.942857
14 MAN BMA BMA 0.607143 0.942857
15 MLR 0.607143 0.942857
16 GLC BGC BGC BGC BGC 0.607143 0.942857
17 BGC BGC GLC 0.607143 0.942857
18 BGC GLC GLC GLC 0.607143 0.942857
19 BGC BGC BGC 0.607143 0.942857
20 GLA GAL GLC 0.607143 0.942857
21 BGC BGC BGC BGC BGC BGC 0.607143 0.942857
22 MAN BMA BMA BMA BMA BMA 0.607143 0.942857
23 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.607143 0.942857
24 BGC BGC BGC GLC 0.607143 0.942857
25 GLC BGC BGC BGC 0.607143 0.942857
26 BMA BMA BMA BMA BMA BMA 0.607143 0.942857
27 BMA BMA BMA BMA BMA 0.607143 0.942857
28 BGC BGC BGC BGC 0.607143 0.942857
29 B4G 0.607143 0.942857
30 GLC BGC GLC 0.607143 0.942857
31 DXI 0.607143 0.942857
32 GLC BGC BGC 0.607143 0.942857
33 GAL GAL GAL 0.607143 0.942857
34 MAN BMA BMA BMA BMA 0.607143 0.942857
35 CE8 0.607143 0.942857
36 CT3 0.607143 0.942857
37 BGC GLC GLC GLC GLC 0.607143 0.942857
38 GLC GLC BGC 0.607143 0.942857
39 CTT 0.607143 0.942857
40 MAN MAN BMA BMA BMA BMA 0.607143 0.942857
41 BGC GLC GLC 0.607143 0.942857
42 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.607143 0.942857
43 CE6 0.607143 0.942857
44 GLC GLC GLC GLC GLC 0.607143 0.942857
45 GLC GAL GAL 0.607143 0.942857
46 GLC BGC BGC BGC BGC BGC 0.607143 0.942857
47 BGC BGC BGC BGC BGC 0.607143 0.942857
48 BMA BMA BMA 0.607143 0.942857
49 MT7 0.607143 0.942857
50 CTR 0.607143 0.942857
51 BGC GLC GLC GLC GLC GLC GLC 0.607143 0.942857
52 GLA GAL BGC 0.607143 0.942857
53 CE5 0.607143 0.942857
54 MTT 0.607143 0.942857
55 BMA MAN BMA 0.607143 0.942857
56 CEX 0.607143 0.942857
57 CM5 0.602941 0.894737
58 MA4 0.594203 0.894737
59 BGC BMA 0.592593 0.942857
60 GLA GAL 0.592593 0.942857
61 GLA GLA 0.592593 0.942857
62 N9S 0.592593 0.942857
63 CBK 0.592593 0.942857
64 MAB 0.592593 0.942857
65 GLC GAL 0.592593 0.942857
66 MAL 0.592593 0.942857
67 CBI 0.592593 0.942857
68 LAT 0.592593 0.942857
69 BMA GAL 0.592593 0.942857
70 GAL BGC 0.592593 0.942857
71 BGC GAL 0.592593 0.942857
72 B2G 0.592593 0.942857
73 LBT 0.592593 0.942857
74 LSE 0.575758 0.693878
75 MVP 0.540984 0.73913
76 BQZ 0.538462 0.857143
77 BMA BMA GLA BMA BMA 0.529412 0.942857
78 BGC BGC BGC BGC BGC BGC BGC BGC 0.523077 0.942857
79 G2F BGC BGC BGC BGC BGC 0.523077 0.825
80 GAL BGC NAG GAL 0.520548 0.702128
81 BGC BGC BGC FRU 0.515152 0.871795
82 GLC GLC GLC BGC 0.514706 0.942857
83 TRE 0.510204 0.942857
84 BMA BMA 0.508475 0.916667
85 BGC BGC 0.508475 0.916667
86 GLA GAL GAL 0.507937 0.942857
87 OXZ BGC BGC 0.507463 0.693878
88 G3I 0.507463 0.772727
89 G2I 0.507463 0.772727
90 GLC GLC XYP 0.507463 0.942857
91 U63 0.5 0.846154
92 SOR GLC GLC 0.5 0.971429
93 GLC GLC XYS 0.492754 0.916667
94 2M4 0.491228 0.942857
95 GLA MBG 0.491228 0.891892
96 LAG 0.485714 0.607143
97 GLO GLC GLC GLC 0.485714 0.971429
98 SOR GLC GLC GLC 0.485714 0.971429
99 MAN GLC 0.482759 0.942857
100 M3M 0.482759 0.942857
101 LB2 0.482759 0.942857
102 NGR 0.482759 0.942857
103 NPJ 0.472222 0.6
104 5QP 0.467742 0.888889
105 RCB 0.459459 0.6
106 GLO GLC GLC 0.459459 0.944444
107 DOM 0.459016 0.944444
108 10M 0.458333 0.73913
109 GAL NDG 0.454545 0.702128
110 8VZ 0.454545 0.647059
111 NDG GAL 0.454545 0.702128
112 NLC 0.454545 0.702128
113 MGL SGC GLC GLC 0.453333 0.825
114 MGL SGC BGC BGC 0.453333 0.825
115 BGC BGC SGC MGL 0.453333 0.825
116 GAL FUC 0.451613 0.888889
117 DEG 0.448276 0.775
118 XYT 0.447761 0.733333
119 MAN BMA MAN 0.447761 0.942857
120 GLC BGC BGC BGC BGC BGC BGC 0.444444 0.942857
121 BGC BGC BGC GLC BGC BGC 0.444444 0.942857
122 BGC BGC BGC XYS BGC BGC 0.443038 0.944444
123 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.443038 0.944444
124 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.443038 0.944444
125 M13 0.442623 0.891892
126 MDM 0.442623 0.891892
127 RZM 0.442623 0.695652
128 GAL MBG 0.442623 0.891892
129 GTM BGC BGC 0.438356 0.825
130 MAN MAN BMA 0.4375 0.942857
131 ABD 0.4375 0.717391
132 BMA BMA MAN 0.4375 0.942857
133 LAT SPH OLA 0.436782 0.648148
134 LAT SPH DAO 0.436782 0.648148
135 HSJ 0.435484 0.744186
136 BOG 0.435484 0.744186
137 BNG 0.435484 0.744186
138 EBQ 0.433333 0.842105
139 EBG 0.433333 0.842105
140 BMA MAN MAN MAN 0.432836 0.942857
141 RGG 0.431034 0.885714
142 GLC DMJ 0.430769 0.702128
143 FMO 0.430769 0.825
144 GAL NAG MAN 0.426667 0.702128
145 OPM MAN MAN 0.426667 0.809524
146 JZR 0.42623 0.72093
147 GLC HEX 0.42623 0.72093
148 BHG 0.42623 0.72093
149 BGC BGC BGC XYS GAL 0.425 0.944444
150 ABL 0.424242 0.708333
151 FRU GAL 0.421875 0.846154
152 BMA FRU 0.421875 0.846154
153 GAL BGC BGC XYS 0.421053 0.944444
154 4MU BGC BGC 0.419753 0.733333
155 KGM 0.419355 0.744186
156 T6P 0.419355 0.733333
157 B7G 0.419355 0.744186
158 9MR 0.415385 0.75
159 BGC OXZ 0.415385 0.673469
160 BMA IFM 0.415385 0.717391
161 VAM 0.415385 0.825
162 ISX 0.415385 0.727273
163 IFM BGC 0.415385 0.717391
164 IFM BMA 0.415385 0.717391
165 GAL NGA GLA BGC GAL 0.414634 0.702128
166 4MU BGC BGC BGC BGC 0.414634 0.733333
167 MAN MMA MAN 0.414286 0.891892
168 FUC BGC GAL 0.414286 0.916667
169 BMA BMA BMA BMA 0.414286 0.888889
170 NAG BMA 0.414286 0.66
171 NGA GAL BGC 0.413333 0.702128
172 M5S 0.410959 0.942857
173 MAN BMA MAN MAN MAN 0.410959 0.942857
174 BGC BGC XYS BGC 0.410256 0.944444
175 NOY BGC 0.409091 0.673469
176 MAN MNM 0.409091 0.673469
177 NOJ GLC 0.409091 0.702128
178 BGC 18C GAL 0.408602 0.625
179 LAT SPH OCA 0.408602 0.625
180 GLC GAL NAG GAL 0.407407 0.702128
181 LAT NAG GAL 0.407407 0.702128
182 CGC 0.402985 0.888889
183 GAL NGT 0.402778 0.634615
184 NGT GAL 0.402778 0.634615
185 MAN DGO 0.4 0.864865
186 GLA GAL NAG 0.4 0.702128
187 GAL NAG GAL GLC 0.4 0.702128
188 MAN BMA NAG 0.4 0.702128
189 BGC GAL NAG GAL 0.4 0.702128
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PIG; Ligand: BGC 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 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; 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: 2) in the query (biounit: 1pig.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1PIG; Ligand: AGL GLC HMC AGL 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: 3) in the query (biounit: 1pig.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; 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: 4) in the query (biounit: 1pig.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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