Receptor
PDB id Resolution Class Description Source Keywords
1RP9 2 Å EC: 3.2.1.1 CRYSTAL STRUCTURE OF BARLEY ALPHA-AMYLASE ISOZYME 1 (AMY1) INACTIVE MUTANT D180A IN COMPLEX WITH ACARBOSE HORDEUM VULGARE ALPHA-AMYLASE BARLEY ISOZYME 1 INACTIVE MUTANT BETA- ALPHA-BARREL X-RAY DIFFRACTION SUGAR TONGS BINDING SITE ACARBOSE HYDROLASE
Ref.: OLIGOSACCHARIDE BINDING TO BARLEY {ALPHA}-AMYLASE 1 J.BIOL.CHEM. V. 280 32968 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:500;
A:501;
A:502;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
DAF BGC GLC A:4000;
Valid;
none;
submit data
648.632 n/a O(C1O...
DAF GLC GLC A:2000;
A:3000;
Valid;
Valid;
none;
none;
submit data
648.632 n/a O(C1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QPU 1.7 Å EC: 3.2.1.1 SUGAR TONGS MUTANT S378P IN COMPLEX WITH ACARBOSE HORDEUM VULGARE ALPHA BETA 8 BARREL SUGAR TONGS MUTANT COMPLEX CARBOHYDRATMETABOLISM GERMINATION GLYCOSIDASE HYDROLASE METAL-BINDSECRETED
Ref.: THE 'PAIR OF SUGAR TONGS' SITE ON THE NON-CATALYTIC OF BARLEY ALPHA-AMYLASE PARTICIPATES IN SUBSTRATE B AND ACTIVITY FEBS J. V. 274 5055 2007
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1P6W - GLC SGC n/a n/a
2 1RP9 - DAF BGC GLC n/a n/a
3 1RPK - DAF GLC n/a n/a
4 1RP8 - GLC GLC BGC GLC GLC GLC GLC n/a n/a
5 2QPU - QPS C25 H43 N O18 C[C@@H]1[C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1P6W - GLC SGC n/a n/a
2 1RP9 - DAF BGC GLC n/a n/a
3 1RPK - DAF GLC n/a n/a
4 1RP8 - GLC GLC BGC GLC GLC GLC GLC n/a n/a
5 2QPU - QPS C25 H43 N O18 C[C@@H]1[C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1P6W - GLC SGC n/a n/a
2 1RP9 - DAF BGC GLC n/a n/a
3 1RPK - DAF GLC n/a n/a
4 1RP8 - GLC GLC BGC GLC GLC GLC GLC n/a n/a
5 2QPU - QPS C25 H43 N O18 C[C@@H]1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DAF BGC GLC; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 ACI GLD GLC GAL 1 1
2 DAF BGC GLC 1 1
3 DAF GLC GLC 1 1
4 DAF BGC 0.928571 1
5 DAF GLC 0.928571 1
6 ACI G6D GLC ACI G6D BGC 0.909091 0.954545
7 BGC GLC AC1 GLC GLC GLC AC1 0.909091 0.954545
8 AC1 GLC AC1 BGC 0.909091 0.954545
9 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.909091 0.954545
10 ACI GLD GLC ACI G6D BGC 0.909091 0.954545
11 DAF GLC DAF GLC GLC 0.909091 0.954545
12 GLC GLC G6D ACI GLC GLC GLC 0.771084 1
13 GLC G6D ACI GLC 0.722892 1
14 GLC ACI G6D BGC 0.722892 1
15 GLC ACI GLD GLC 0.722892 1
16 GLC G6D ADH GLC 0.722892 1
17 BGC GLC DAF GLC GLC GLC DAF 0.649485 0.875
18 ACR GLC GLC GLC GLC 0.577778 0.891304
19 ACR GLC 0.577778 0.891304
20 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.540816 0.833333
21 TXT 0.538462 0.931818
22 GAC 0.538462 0.931818
23 ACR GLC GLC GLC 0.525253 0.891304
24 GLC GLC AGL HMC GLC 0.525253 0.891304
25 GLC GLC DAF BGC 0.525253 0.891304
26 GLC GLC ACI G6D GLC GLC 0.525253 0.891304
27 ACI G6D GLC ACI G6D GLC GLC 0.52 0.854167
28 HSD G6D GLC HSD G6D GLC GLC 0.52 0.854167
29 HSD G6D GLC HSD G6D GLC BGC 0.52 0.854167
30 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.52 0.854167
31 GLC GLC GLC GLC GLC 0.5 0.785714
32 GLC BGC BGC BGC BGC BGC 0.5 0.785714
33 GLC BGC BGC BGC BGC 0.5 0.785714
34 CE8 0.5 0.785714
35 MLR 0.5 0.785714
36 DXI 0.5 0.785714
37 CTT 0.5 0.785714
38 MAN BMA BMA 0.5 0.785714
39 CTR 0.5 0.785714
40 BMA BMA BMA 0.5 0.785714
41 BGC GLC GLC GLC 0.5 0.785714
42 BGC BGC BGC GLC 0.5 0.785714
43 CEX 0.5 0.785714
44 GLA GAL GLC 0.5 0.785714
45 CEY 0.5 0.785714
46 MTT 0.5 0.785714
47 BGC GLC GLC GLC GLC 0.5 0.785714
48 CE5 0.5 0.785714
49 BMA BMA BMA BMA BMA 0.5 0.785714
50 BMA MAN BMA 0.5 0.785714
51 BGC GLC GLC GLC GLC GLC GLC 0.5 0.785714
52 B4G 0.5 0.785714
53 GAL GAL GAL 0.5 0.785714
54 GLC GLC GLC GLC GLC GLC GLC 0.5 0.785714
55 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.5 0.785714
56 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.5 0.785714
57 BGC GLC GLC 0.5 0.785714
58 GLC GLC BGC 0.5 0.785714
59 BMA BMA BMA BMA BMA BMA 0.5 0.785714
60 GLC BGC GLC 0.5 0.785714
61 GLC BGC BGC 0.5 0.785714
62 GLC GLC BGC GLC GLC GLC GLC 0.5 0.785714
63 CT3 0.5 0.785714
64 GLC GLC GLC GLC GLC GLC GLC GLC 0.5 0.785714
65 MT7 0.5 0.785714
66 CE6 0.5 0.785714
67 MAN BMA BMA BMA BMA 0.5 0.785714
68 BGC BGC BGC BGC BGC BGC 0.5 0.785714
69 GLC GAL GAL 0.5 0.785714
70 MAN MAN BMA BMA BMA BMA 0.5 0.785714
71 AGL GLC HMC AGL GLC BGC 0.490385 0.833333
72 GLC ACI GLD GAL 0.484848 0.891304
73 GLC ACI G6D GLC 0.484848 0.891304
74 BMA BMA BMA BMA BMA BMA MAN 0.475 0.767442
75 MAN BMA BMA BMA BMA BMA 0.475 0.767442
76 GLC GAL FUC 0.470588 0.809524
77 LAT FUC 0.470588 0.809524
78 BGC GAL FUC 0.470588 0.809524
79 FUC GAL GLC 0.470588 0.809524
80 FUC LAT 0.470588 0.809524
81 BGC BGC BGC BGC BGC BGC BGC BGC 0.464286 0.785714
82 BGC BGC BGC BGC 0.464286 0.785714
83 ABD 0.447917 0.869565
84 MAL 0.447368 0.785714
85 BMA GAL 0.447368 0.785714
86 N9S 0.447368 0.785714
87 MAL MAL 0.447368 0.767442
88 B2G 0.447368 0.785714
89 BGC BMA 0.447368 0.785714
90 GLC BGC 0.447368 0.785714
91 LBT 0.447368 0.785714
92 LAT 0.447368 0.785714
93 GAL BGC 0.447368 0.785714
94 BGC GLC 0.447368 0.785714
95 GLC GAL 0.447368 0.785714
96 MAB 0.447368 0.785714
97 GAL GLC 0.447368 0.785714
98 GLA GLA 0.447368 0.785714
99 GLA GAL 0.447368 0.785714
100 CBK 0.447368 0.785714
101 BGC GAL 0.447368 0.785714
102 BMA BMA 0.447368 0.785714
103 CBI 0.447368 0.785714
104 NGA GAL BGC 0.444444 0.851064
105 BMA BMA GLA BMA BMA 0.438202 0.785714
106 QPS 0.43 0.851064
107 ACR 0.43 0.851064
108 GLC GLC GLC BGC 0.426966 0.785714
109 BGC BGC GLC 0.421687 0.785714
110 ACG 0.420561 0.8125
111 NGA GLA GAL BGC 0.418367 0.851064
112 GLA GAL BGC 0.416667 0.785714
113 GLA GAL GAL 0.416667 0.785714
114 BGC GLA GAL FUC 0.414894 0.809524
115 GAL NGA GLA BGC GAL 0.414141 0.851064
116 ARE 0.411215 0.851064
117 AAO 0.411215 0.851064
118 BGC BGC XYS BGC 0.410526 0.75
119 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.408163 0.75
120 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.408163 0.75
121 BGC BGC BGC XYS BGC BGC 0.408163 0.75
122 FUC GAL NAG GAL BGC 0.40566 0.833333
123 DEL 0.402439 0.767442
Ligand no: 2; Ligand: DAF GLC GLC; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 ACI GLD GLC GAL 1 1
2 DAF BGC GLC 1 1
3 DAF GLC GLC 1 1
4 DAF BGC 0.928571 1
5 DAF GLC 0.928571 1
6 ACI G6D GLC ACI G6D BGC 0.909091 0.954545
7 BGC GLC AC1 GLC GLC GLC AC1 0.909091 0.954545
8 AC1 GLC AC1 BGC 0.909091 0.954545
9 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.909091 0.954545
10 ACI GLD GLC ACI G6D BGC 0.909091 0.954545
11 DAF GLC DAF GLC GLC 0.909091 0.954545
12 GLC GLC G6D ACI GLC GLC GLC 0.771084 1
13 GLC G6D ACI GLC 0.722892 1
14 GLC ACI G6D BGC 0.722892 1
15 GLC ACI GLD GLC 0.722892 1
16 GLC G6D ADH GLC 0.722892 1
17 BGC GLC DAF GLC GLC GLC DAF 0.649485 0.875
18 ACR GLC GLC GLC GLC 0.577778 0.891304
19 ACR GLC 0.577778 0.891304
20 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.540816 0.833333
21 TXT 0.538462 0.931818
22 GAC 0.538462 0.931818
23 ACR GLC GLC GLC 0.525253 0.891304
24 GLC GLC AGL HMC GLC 0.525253 0.891304
25 GLC GLC DAF BGC 0.525253 0.891304
26 GLC GLC ACI G6D GLC GLC 0.525253 0.891304
27 ACI G6D GLC ACI G6D GLC GLC 0.52 0.854167
28 HSD G6D GLC HSD G6D GLC GLC 0.52 0.854167
29 HSD G6D GLC HSD G6D GLC BGC 0.52 0.854167
30 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.52 0.854167
31 GLC GLC GLC GLC GLC 0.5 0.785714
32 GLC BGC BGC BGC BGC BGC 0.5 0.785714
33 GLC BGC BGC BGC BGC 0.5 0.785714
34 CE8 0.5 0.785714
35 MLR 0.5 0.785714
36 DXI 0.5 0.785714
37 CTT 0.5 0.785714
38 MAN BMA BMA 0.5 0.785714
39 CTR 0.5 0.785714
40 BMA BMA BMA 0.5 0.785714
41 BGC GLC GLC GLC 0.5 0.785714
42 BGC BGC BGC GLC 0.5 0.785714
43 CEX 0.5 0.785714
44 GLA GAL GLC 0.5 0.785714
45 CEY 0.5 0.785714
46 MTT 0.5 0.785714
47 BGC GLC GLC GLC GLC 0.5 0.785714
48 CE5 0.5 0.785714
49 BMA BMA BMA BMA BMA 0.5 0.785714
50 BMA MAN BMA 0.5 0.785714
51 BGC GLC GLC GLC GLC GLC GLC 0.5 0.785714
52 B4G 0.5 0.785714
53 GAL GAL GAL 0.5 0.785714
54 GLC GLC GLC GLC GLC GLC GLC 0.5 0.785714
55 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.5 0.785714
56 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.5 0.785714
57 BGC GLC GLC 0.5 0.785714
58 GLC GLC BGC 0.5 0.785714
59 BMA BMA BMA BMA BMA BMA 0.5 0.785714
60 GLC BGC GLC 0.5 0.785714
61 GLC BGC BGC 0.5 0.785714
62 GLC GLC BGC GLC GLC GLC GLC 0.5 0.785714
63 CT3 0.5 0.785714
64 GLC GLC GLC GLC GLC GLC GLC GLC 0.5 0.785714
65 MT7 0.5 0.785714
66 CE6 0.5 0.785714
67 MAN BMA BMA BMA BMA 0.5 0.785714
68 BGC BGC BGC BGC BGC BGC 0.5 0.785714
69 GLC GAL GAL 0.5 0.785714
70 MAN MAN BMA BMA BMA BMA 0.5 0.785714
71 AGL GLC HMC AGL GLC BGC 0.490385 0.833333
72 GLC ACI GLD GAL 0.484848 0.891304
73 GLC ACI G6D GLC 0.484848 0.891304
74 BMA BMA BMA BMA BMA BMA MAN 0.475 0.767442
75 MAN BMA BMA BMA BMA BMA 0.475 0.767442
76 GLC GAL FUC 0.470588 0.809524
77 LAT FUC 0.470588 0.809524
78 BGC GAL FUC 0.470588 0.809524
79 FUC GAL GLC 0.470588 0.809524
80 FUC LAT 0.470588 0.809524
81 BGC BGC BGC BGC BGC BGC BGC BGC 0.464286 0.785714
82 BGC BGC BGC BGC 0.464286 0.785714
83 ABD 0.447917 0.869565
84 MAL 0.447368 0.785714
85 BMA GAL 0.447368 0.785714
86 N9S 0.447368 0.785714
87 MAL MAL 0.447368 0.767442
88 B2G 0.447368 0.785714
89 BGC BMA 0.447368 0.785714
90 GLC BGC 0.447368 0.785714
91 LBT 0.447368 0.785714
92 LAT 0.447368 0.785714
93 GAL BGC 0.447368 0.785714
94 BGC GLC 0.447368 0.785714
95 GLC GAL 0.447368 0.785714
96 MAB 0.447368 0.785714
97 GAL GLC 0.447368 0.785714
98 GLA GLA 0.447368 0.785714
99 GLA GAL 0.447368 0.785714
100 CBK 0.447368 0.785714
101 BGC GAL 0.447368 0.785714
102 BMA BMA 0.447368 0.785714
103 CBI 0.447368 0.785714
104 NGA GAL BGC 0.444444 0.851064
105 BMA BMA GLA BMA BMA 0.438202 0.785714
106 QPS 0.43 0.851064
107 ACR 0.43 0.851064
108 GLC GLC GLC BGC 0.426966 0.785714
109 BGC BGC GLC 0.421687 0.785714
110 ACG 0.420561 0.8125
111 NGA GLA GAL BGC 0.418367 0.851064
112 GLA GAL BGC 0.416667 0.785714
113 GLA GAL GAL 0.416667 0.785714
114 BGC GLA GAL FUC 0.414894 0.809524
115 GAL NGA GLA BGC GAL 0.414141 0.851064
116 ARE 0.411215 0.851064
117 AAO 0.411215 0.851064
118 BGC BGC XYS BGC 0.410526 0.75
119 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.408163 0.75
120 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.408163 0.75
121 BGC BGC BGC XYS BGC BGC 0.408163 0.75
122 FUC GAL NAG GAL BGC 0.40566 0.833333
123 DEL 0.402439 0.767442
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QPU; Ligand: QPU; Similar sites found: 14
This union binding pocket(no: 1) in the query (biounit: 2qpu.bio3) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MOB ADP 0.01398 0.4025 1.50602
2 1MUU SUC 0.001982 0.45446 1.97531
3 3A16 PXO 0.005093 0.41821 2.14477
4 2VDF OCT 0.001401 0.43754 2.37154
5 1PVS 7HP 0.02 0.40891 2.83688
6 5F6U 5VK 0.001526 0.44528 5.73248
7 4USI ATP 0.004451 0.43742 5.84416
8 4N14 WR7 0.00159 0.43208 6.36943
9 3CBC DBS 0.01651 0.40697 6.56566
10 5DYO FLU 0.01413 0.40269 6.88073
11 4K55 H6P 0.002928 0.43422 8.87097
12 4GC1 MAN MAN 0.008082 0.40467 10.1449
13 4OIT MAN 0.004921 0.41067 11.5044
14 4OIT BMA 0.006107 0.40176 11.5044
Pocket No.: 2; Query (leader) PDB : 2QPU; Ligand: QPU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2qpu.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2QPU; Ligand: QPU; Similar sites found: 2
This union binding pocket(no: 3) in the query (biounit: 2qpu.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NFE BEN 0.01217 0.40635 3.37553
2 3K8L CEX 0.01364 0.41468 8.39506
Pocket No.: 4; Query (leader) PDB : 2QPU; Ligand: QPU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2qpu.bio2) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2QPU; Ligand: QPS; Similar sites found: 13
This union binding pocket(no: 5) in the query (biounit: 2qpu.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MOB ADP 0.01266 0.40463 1.50602
2 3A16 PXO 0.005375 0.4167 2.14477
3 2VDF OCT 0.001145 0.4473 2.37154
4 5F6U 5VK 0.001309 0.45007 5.73248
5 4USI ATP 0.003837 0.44065 5.84416
6 4N14 WR7 0.000934 0.44293 6.36943
7 3CBC DBS 0.02056 0.40071 6.56566
8 5DYO FLU 0.01349 0.40372 6.88073
9 4DSU BZI 0.009915 0.4095 7.93651
10 4K55 H6P 0.002748 0.43658 8.87097
11 4GC1 MAN MAN 0.007939 0.40421 10.1449
12 4OIT MAN 0.004415 0.41633 11.5044
13 4OIT BMA 0.005329 0.41009 11.5044
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