Receptor
PDB id Resolution Class Description Source Keywords
2D0F 2.08 Å EC: 3.2.1.1 CRYSTAL STRUCTURE OF THERMOACTINOMYCES VULGARIS R-47 ALPHA-A (TVAI) MUTANT D356N COMPLEXED WITH P2, A PULLULAN MODEL O LIGOSACCHARIDE THERMOACTINOMYCES VULGARIS ALPHA-AMYLASE HYDROLASE
Ref.: COMPLEXES OF THERMOACTINOMYCES VULGARIS R-47 ALPHA-AND PULLULAN MODEL OLIGOSSACHARIDES PROVIDE NEW INS THE MECHANISM FOR RECOGNIZING SUBSTRATES WITH ALPHA GLYCOSIDIC LINKAGES FEBS J. V. 272 6145 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:2001;
A:2002;
A:2003;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
40.078 Ca [Ca+2...
MPD A:1001;
A:1002;
A:1003;
A:1004;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
118.174 C6 H14 O2 C[C@@...
BGC GLC GLC GLC GLC B:1;
 Valid;
 none;
 submit data
828.72 n/a O(CC1...
BGC GLC GLC C:1;
 Valid;
 none;
 submit data
504.438 n/a O(CC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UH4 1.8 Å EC: 3.2.1.1 THERMOACTINOMYCES VULGARIS R-47 ALPHA-AMYLASE 1/MALTO-TRIDEC COMPLEX THERMOACTINOMYCES VULGARIS STARCH BINDING DOMAIN HYDROLASE
Ref.: COMPLEX STRUCTURES OF THERMOACTINOMYCES VULGARIS R-ALPHA-AMYLASE 1 WITH MALTO-OLIGOSACCHARIDES DEMONST ROLE OF DOMAIN N ACTING AS A STARCH-BINDING DOMAIN J.MOL.BIOL. V. 335 811 2004
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 2D0H - GLC GLC GLC GLC GLC GLC n/a n/a
2 1UH4 - GLC C6 H12 O6 C([C@@H]1[....
3 2D0F - BGC GLC GLC GLC GLC n/a n/a
4 1UH2 - GLC GLC GLC GLC n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2D0H - GLC GLC GLC GLC GLC GLC n/a n/a
2 1UH4 - GLC C6 H12 O6 C([C@@H]1[....
3 2D0F - BGC GLC GLC GLC GLC n/a n/a
4 1UH2 - GLC GLC GLC GLC n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 2D0H - GLC GLC GLC GLC GLC GLC n/a n/a
2 1UH4 - GLC C6 H12 O6 C([C@@H]1[....
3 2D0F - BGC GLC GLC GLC GLC n/a n/a
4 1UH2 - GLC GLC GLC GLC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC GLC GLC GLC GLC; Similar ligands found: 96
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GLC GLC GLC GLC GLC 1 1
2 BGC GLC GLC GLC GLC 1 1
3 AHR AHR AHR AHR 0.744681 0.857143
4 AHR AHR AHR AHR AHR AHR 0.744681 0.857143
5 AHR AHR AHR AHR AHR 0.744681 0.857143
6 AHR AHR 0.717391 0.857143
7 BGC GLC GLC 0.684211 1
8 MMA MAN 0.666667 0.942857
9 BMA MAN MAN 0.649123 1
10 BGC GLC GLC GLC 0.639344 1
11 GLC GLC GLC GLC GLC 0.639344 1
12 BGC BGC BGC BGC 0.59375 1
13 GLC GLC GLC 0.571429 0.942857
14 MAN MAN MAN MAN MAN MAN MAN 0.56338 1
15 GAL NAG 0.539683 0.733333
16 GLC FRU GLA GLA 0.538462 0.891892
17 GLC FRU GLA GLA GLA 0.538462 0.891892
18 BMA BMA BMA BMA GLA 0.530303 1
19 MAN MAN MAN 0.529412 0.970588
20 Z9N GLC 0.525424 0.842105
21 MMA MAN MAN 0.52381 0.942857
22 FRU GLC GLA 0.523077 0.891892
23 MAN BMA MAN MAN MAN MAN MAN 0.506494 0.942857
24 MAN MAN BMA 0.5 0.942857
25 NGB 0.492754 0.622642
26 GLA 0.488889 0.848485
27 BGC 0.488889 0.848485
28 BGC GAL 0.488889 0.848485
29 GAL 0.488889 0.848485
30 GIV 0.488889 0.848485
31 WOO 0.488889 0.848485
32 GAL GAL 0.488889 0.848485
33 ALL 0.488889 0.848485
34 GLC GLC 0.488889 0.848485
35 MAN 0.488889 0.848485
36 GLC 0.488889 0.848485
37 BMA 0.488889 0.848485
38 GXL 0.488889 0.848485
39 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.485294 1
40 AHR AHR AHR 0.483333 0.805556
41 GLC FRU GLA 0.478873 0.891892
42 H1M MAN MAN 0.478261 0.868421
43 BMA MAN MAN MAN 0.464789 0.916667
44 BMA MAN MAN MAN MAN 0.459459 0.942857
45 RGG 0.454545 0.882353
46 NOJ BGC 0.451613 0.695652
47 DEG 0.446429 0.769231
48 1GN ACY GAL 1GN BGC ACY GAL BGC 0.445783 0.6875
49 IFM MAN 0.444444 0.711111
50 EMZ 0.44 0.783784
51 M6D 0.433962 0.674419
52 A6P 0.433962 0.674419
53 G6P 0.433962 0.674419
54 BGP 0.433962 0.674419
55 BG6 0.433962 0.674419
56 M6P 0.433962 0.674419
57 DGD 0.433735 0.733333
58 GAL SO4 GAL 0.432836 0.66
59 J5B 0.431034 0.789474
60 GAL GLA 0.431034 1
61 EBQ 0.431034 0.789474
62 BGC BGC BGC XYS 0.426667 0.942857
63 GLC GLC GLC GLC BGC GLC GLC 0.42623 1
64 MAN BMA BMA BMA BMA BMA BMA 0.42623 1
65 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.42623 1
66 BMA Z4Y NAG 0.425 0.717391
67 JZR 0.423729 0.714286
68 BHG 0.423729 0.714286
69 HEX GLC 0.423729 0.714286
70 YZ0 MAN MAN NAG MAN 0.418605 0.702128
71 B7G 0.416667 0.738095
72 KGM 0.416667 0.738095
73 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.41573 0.733333
74 Z4R MAN MAN 0.415584 0.846154
75 BGC BGC BGC XYS XYS GAL GAL 0.414634 0.942857
76 BGC BGC XYS XYS GAL 0.414634 0.942857
77 GYP 0.411765 0.857143
78 AMG 0.411765 0.857143
79 MBG 0.411765 0.857143
80 MMA 0.411765 0.857143
81 BGC BGC BGC XYS BGC XYS XYS 0.410256 0.942857
82 HSJ 0.409836 0.738095
83 BOG 0.409836 0.738095
84 BNG 0.409836 0.738095
85 GLC GLC XYS XYS 0.408451 0.914286
86 G1P 0.407407 0.697674
87 GL1 0.407407 0.697674
88 M1P 0.407407 0.697674
89 XGP 0.407407 0.697674
90 6SA 0.40625 0.733333
91 NAG BMA MAN MAN MAN MAN MAN 0.405063 0.868421
92 FUC GAL 0.403226 0.941176
93 SER MAN 0.403226 0.72093
94 NAG GAL BGC GAL 0.402597 0.733333
95 BGC BGC XYS GAL 0.4 0.942857
96 BQZ 0.4 0.909091
Ligand no: 2; 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
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC GLC GLC GLC GLC; Similar ligands found: 4
No: Ligand Similarity coefficient
1 ARE 0.9260
2 GLC GLC AGL HMC GLC 0.9228
3 BGC GLC DAF GLC 0.9160
4 GLC GLC GLC SGC PO4 GLC 0.9121
Ligand no: 2; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UH4; Ligand: GLC BGC BGC; 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: 1uh4.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1UH4; Ligand: 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: 1uh4.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1UH4; Ligand: GLC GLC GLC 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: 3) in the query (biounit: 1uh4.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1UH4; Ligand: GLC GLC GLC GLC 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: 4) in the query (biounit: 1uh4.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1UH4; Ligand: GLC GLC GLC; Similar sites found with APoc: 1
This union binding pocket(no: 5) in the query (biounit: 1uh4.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 6A0J GLC GLC GLC GLC 45.8599
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