Receptor
PDB id Resolution Class Description Source Keywords
1WO2 2.01 Å EC: 3.2.1.1 CRYSTAL STRUCTURE OF THE PIG PANCREATIC ALPHA-AMYLASE COMPLE MALTO-OLIGOSAACHARIDES UNDER THE EFFECT OF THE CHLORIDE ION SUS SCROFA BETA-ALPHA-BARRELS HYDROLASE
Ref.: MOLECULAR BASIS OF THE EFFECTS OF CHLORIDE ION ON T ACID-BASE CATALYST IN THE MECHANISM OF PANCREATIC ALPHA-AMYLASE BIOCHEMISTRY V. 44 3194 2005
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-]
EDO A:2000;
A:2001;
A:2002;
A:2003;
A:2004;
A:2005;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
BGC GLC GLC B:1;
C:1;
 Valid;
Valid;
 none;
none;
 submit data
504.438 n/a O(CC1...
BGC GLC D:1;
 Valid;
 none;
 submit data
n/a n/a
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: BGC GLC GLC; Similar ligands found: 137
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GLC GLC 1 1
2 GLC GLC GLC GLC GLC 0.929825 1
3 BGC GLC GLC GLC 0.929825 1
4 BMA BMA BMA BMA GLA 0.761905 1
5 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.707692 1
6 BGC GLC GLC GLC GLC 0.684211 1
7 BGC GLC GLC GLC GLC GLC 0.684211 1
8 MAN BMA BMA BMA BMA BMA BMA 0.672414 1
9 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.672414 1
10 GLC GLC GLC GLC BGC GLC GLC 0.672414 1
11 GLC GLC GLC 0.651515 0.942857
12 BGC BGC BGC XYS 0.647887 0.942857
13 BMA MAN MAN 0.625 1
14 BGC BGC BGC BGC 0.623188 1
15 BGC BGC BGC XYS BGC XYS XYS 0.621622 0.942857
16 BGC GAL GLA 0.619048 1
17 BGC BGC BGC XYS XYS GAL GAL 0.615385 0.942857
18 BGC BGC BGC XYS BGC XYS 0.586667 0.942857
19 AHR AHR AHR AHR 0.586207 0.857143
20 AHR AHR AHR AHR AHR AHR 0.586207 0.857143
21 AHR AHR AHR AHR AHR 0.586207 0.857143
22 BGC BGC BGC BGC BGC BGC BGC BGC 0.58209 1
23 BGC BGC BGC XYS BGC XYS XYS GAL 0.571429 0.942857
24 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.571429 0.942857
25 BGC BGC BGC BGC BGC XYS 0.571429 0.942857
26 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.571429 0.942857
27 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.571429 0.942857
28 AHR AHR 0.561404 0.857143
29 MMA MAN 0.557377 0.942857
30 BGC BGC XYS XYS GAL 0.555556 0.942857
31 GLC GLC FRU 0.554054 0.868421
32 GLC GLC XYS XYS 0.549296 0.914286
33 MMA MAN MAN 0.536232 0.942857
34 BGC BGC XYS GAL 0.533333 0.942857
35 MAN MAN MAN MAN MAN MAN MAN 0.531646 1
36 BGC BGC XYS BGC XYS XYS GAL 0.529412 0.942857
37 BGC GAL NAG NAG GAL GAL 0.528736 0.6875
38 BGC BGC BGC XYS BGC XYS GAL 0.52381 0.942857
39 MAN MAN BMA 0.514286 0.942857
40 NAG GAL BGC GAL 0.512821 0.733333
41 BGC GLA GAL 0.508197 1
42 MAN MAN MAN 0.5 0.970588
43 GLC GAL BGC FUC 0.5 0.970588
44 BGC GAL NGA GAL 0.5 0.733333
45 BGC GAL FUC 0.5 0.970588
46 GLC EDO GLC 0.5 0.942857
47 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.494505 0.733333
48 NAG NAG MAN MAN MAN 0.494382 0.6875
49 H1M MAN MAN 0.493333 0.868421
50 BMA BMA BMA BMA 0.492958 0.941176
51 G2F SHG BGC BGC 0.492754 0.891892
52 BMA BMA BMA BMA GLA BMA GLA 0.487805 0.916667
53 BGC GAL NAG GAL 0.4875 0.733333
54 BGC GAL FUC GLA 0.487179 0.970588
55 BGC GAL NGA 0.486842 0.733333
56 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.485714 0.970588
57 GLC GLC AC1 0.485714 0.744186
58 BGC Z9D 0.484848 0.970588
59 MGL GAL 0.484375 0.942857
60 GPM GLC 0.478261 0.767442
61 1GN ACY GAL 1GN BGC ACY GAL BGC 0.477273 0.6875
62 BMA MAN MAN MAN MAN 0.475 0.942857
63 FRU GLC GLA 0.472973 0.891892
64 BGC 5VQ GAL GLA 0.471429 0.891892
65 BMA NGT MAN MAN 0.471264 0.66
66 FUC GAL 0.469697 0.941176
67 GLC FRU GLA GLA GLA 0.466667 0.891892
68 GLC FRU GLA GLA 0.466667 0.891892
69 MAN BMA MAN MAN MAN MAN MAN 0.465116 0.942857
70 BGC SGA 0.464789 0.66
71 BGC GLC AGL GLC GLC GLC 0.464286 0.717391
72 BGC GAL GLA NGA GAL 0.464286 0.733333
73 BGC XGP 0.463768 0.785714
74 BGC BGC GLC BGC XYS BGC XYS XYS 0.4625 0.916667
75 BMA MAN MAN MAN 0.461538 0.916667
76 NAG BMA MAN MAN MAN MAN 0.460674 0.733333
77 BGC BGC BGC XYS XYS GAL 0.454545 0.916667
78 GAL GLA 0.453125 1
79 GLC NBU GAL GLA 0.452055 0.846154
80 MAN BMA BMA 0.450704 0.942857
81 NAG GAL 0.450704 0.733333
82 NDG BMA MAN MAN NAG MAN MAN 0.45 0.6875
83 6SA 0.45 0.733333
84 BQZ 0.45 0.909091
85 Z9N GLC 0.449275 0.842105
86 GLC BGC G6D ACI 0.448276 0.733333
87 BGC GAL NAG 0.444444 0.733333
88 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.442105 0.733333
89 UMQ 0.44 0.785714
90 LMU 0.44 0.785714
91 LMT 0.44 0.785714
92 DMU 0.44 0.785714
93 GLC FRU GLA 0.4375 0.891892
94 BGC GAL GLA NGA 0.435294 0.733333
95 GLC GLC AGL HMC 0.434783 0.717391
96 GAL SO4 GAL 0.432432 0.66
97 G2F BGC BGC BGC BGC BGC 0.432432 0.868421
98 NGB 0.43038 0.622642
99 GLC GAL EMB GAL MEC 0.430108 0.622642
100 GLC GLC GLC G6D ACI GLC GLC 0.428571 0.733333
101 GLC GLC G6D ACI 0.428571 0.702128
102 BGC GLC AC1 0.427083 0.702128
103 GAL NAG 0.426667 0.733333
104 LSE 0.423077 0.6875
105 6UZ 0.423077 0.846154
106 NBG BGC BGC XYS BGC XYS XYS 0.422222 0.702128
107 BGC BGC BGC BGC BGC BGC BGC 0.42029 1
108 GLC BGC BGC BGC 0.42029 1
109 BGC BGC BGC BGC BGC 0.42029 1
110 BGC BGC BGC 0.42029 1
111 BGC BGC BGC BGC BGC BGC 0.42029 1
112 NDG GLA GLC NAG GLC RAM 0.417476 0.673469
113 MBG GLA 0.415385 0.942857
114 BGC FUC GAL 0.413333 0.970588
115 GLC BGC FUC GAL 0.413333 0.970588
116 GLC G6P 0.411765 0.785714
117 AAO 0.410526 0.733333
118 GLC GLC AC1 GLC GLC GLC 0.410526 0.702128
119 GLC GLC AGL HMC GLC 0.410526 0.702128
120 GLC GLC G6D GLC ACI GLC 0.410526 0.702128
121 ARE 0.410526 0.733333
122 BGC GAL SIA 0.41 0.647059
123 FRU BGC BGC BGC 0.407895 0.868421
124 NAG BMA MAN MAN MAN MAN MAN 0.406977 0.868421
125 NAG NAG BMA MAN MAN MAN MAN 0.40566 0.634615
126 YZ0 MAN MAN NAG MAN 0.404255 0.702128
127 NAG BMA MAN MAN NAG GAL NAG GAL 0.40404 0.673469
128 BGC OXZ BGC 0.402597 0.6875
129 G2I 0.402597 0.767442
130 G3I 0.402597 0.767442
131 DGD 0.402174 0.733333
132 A2G GAL NAG 0.4 0.6875
133 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.4 0.6875
134 NAG GAL GAL 0.4 0.733333
135 10M 0.4 0.733333
136 MAN IPD MAN 0.4 0.785714
137 GLC U8V 0.4 0.916667
Ligand no: 2; Ligand: BGC GLC; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC GLC GLC; Similar ligands found: 6
No: Ligand Similarity coefficient
1 LAG 0.9672
2 LM2 0.9513
3 GLC DAF 0.9291
4 XYP GLC GLC 0.9248
5 QPU 0.9190
6 GAL GAL GAL 0.8613
Ligand no: 2; Ligand: BGC GLC; Similar ligands found: 112
No: Ligand Similarity coefficient
1 BGC GLC 1.0000
2 GLC GLC 0.9998
3 GLC BGC 0.9911
4 BGC BGC 0.9873
5 NOJ GLC 0.9825
6 RR7 GLC 0.9809
7 BGC GLA 0.9666
8 GDQ GLC 0.9615
9 TW7 GLC 0.9579
10 XXX 0.9578
11 GLF B8D 0.9555
12 GLC GLA 0.9547
13 BDF GLC 0.9546
14 RZM 0.9514
15 IFM MAN 0.9463
16 BMA MAN 0.9454
17 GLC 7LQ 0.9446
18 MA1 GLC 0.9424
19 MYG 0.9420
20 SGC GLC 0.9405
21 FRU GLC 0.9377
22 BMA GLA 0.9347
23 DMJ MAN 0.9334
24 GLC IFM 0.9295
25 GLC DMJ 0.9284
26 DGO MAN 0.9279
27 DGO Z61 0.9207
28 7D1 MAN 0.9205
29 MAN IFM 0.9188
30 MAN MAN 0.9156
31 MAN MNM 0.9137
32 XMM 0.9115
33 XYP GCU 0.9108
34 BGC GAL 0.9101
35 ZEL MAN 0.9090
36 VDM 0.9087
37 MAN G63 0.9067
38 MAN GLC 0.9060
39 BQZ 0.9052
40 GLC GAL 0.9028
41 MMA MAN 0.8988
42 MBG GLA 0.8977
43 MA3 MA2 0.8973
44 BMA IFM 0.8954
45 IFM BMA 0.8954
46 GLC EDO GLC 0.8923
47 BMA BMA 0.8892
48 OTU 0.8852
49 ADN 0.8852
50 BGC BMA 0.8844
51 GAL GAL 0.8832
52 IXM 0.8825
53 EKH 0.8825
54 NOS 0.8823
55 FTU 0.8819
56 ABL 0.8812
57 BGC OXZ 0.8811
58 TBN 0.8807
59 FM2 0.8802
60 5ID 0.8800
61 BMA BGC 0.8796
62 UA2 0.8780
63 IFM BGC 0.8776
64 BEM BEM 0.8769
65 IMH 0.8764
66 9DI 0.8754
67 GLA BEZ 0.8752
68 AD3 0.8747
69 GAL FUC 0.8747
70 9MR 0.8746
71 FMC 0.8731
72 BGC Z9D 0.8723
73 A 0.8713
74 BNY 0.8697
75 MG7 0.8695
76 FMB 0.8694
77 Z5L MAN 0.8687
78 FM1 0.8686
79 ZT2 0.8677
80 Z4Y MAN 0.8675
81 GMP 0.8669
82 TOP 0.8668
83 26A 0.8666
84 GAL GLA 0.8663
85 DY9 0.8657
86 MTP 0.8652
87 DBM 0.8649
88 XYA 0.8648
89 GAT 0.8646
90 2AX 0.8635
91 145 0.8630
92 TAL 0.8626
93 CWU 0.8624
94 0B3 0.8621
95 XYP AHR 0.8621
96 D09 0.8620
97 PNA 0.8615
98 SGC BGC 0.8602
99 MHD GAL 0.8589
100 EMU 0.8585
101 DIF 0.8584
102 VHD 0.8576
103 XTS 0.8573
104 51P 0.8567
105 QRP 0.8563
106 XYP XIM 0.8560
107 VXM 0.8560
108 MTH 0.8557
109 UJ6 0.8547
110 ZT4 0.8532
111 XYS XYS 0.8518
112 YIO GAL 0.8507
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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