Receptor
PDB id Resolution Class Description Source Keywords
5CSY 2.05 Å EC: 2.4.1.25 DISPROPORTIONATING ENZYME 1 FROM ARABIDOPSIS - ACARBOSE SOAK ARABIDOPSIS THALIANA DISPROPORTIONATING ENZYME 1 4-ALPHA-GLUCANOTRANSFERASE GLYHYDROLASE FAMILY 77 STARCH DEGRADATION TRANSFERASE
Ref.: STRUCTURAL DISSECTION OF THE MALTODEXTRIN DISPROPOR CYCLE OF THE ARABIDOPSIS PLASTIDIAL DISPROPORTIONAT ENZYME 1 (DPE1). J.BIOL.CHEM. V. 290 29834 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO B:609;
A:613;
B:605;
A:610;
A:609;
A:608;
A:611;
A:612;
B:608;
B:607;
B:606;
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)...
BGC GLC GLC GLC D:1;
Invalid;
none;
submit data
666.579 n/a O(CC1...
BGC GLC GLC C:1;
Valid;
none;
submit data
504.438 n/a O(CC1...
GLC GLC AC1 GLC GLC GLC E:1;
Valid;
none;
submit data
1133.04 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5CPS 1.8 Å EC: 2.4.1.25 DISPROPORTIONATING ENZYME 1 FROM ARABIDOPSIS - MALTOTRIOSE S ARABIDOPSIS THALIANA DISPROPORTIONATING ENZYME 1 4-ALPHA-GLUCANOTRANSFERASE GLYHYDROLASE FAMILY 77 STARCH DEGRADATION TRANSFERASE
Ref.: STRUCTURAL DISSECTION OF THE MALTODEXTRIN DISPROPOR CYCLE OF THE ARABIDOPSIS PLASTIDIAL DISPROPORTIONAT ENZYME 1 (DPE1). J.BIOL.CHEM. V. 290 29834 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5CPS - GLC GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
2 5CSY - BGC GLC GLC n/a n/a
3 5CQ1 - GLC C6 H12 O6 C([C@@H]1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5CPS - GLC GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
2 5CSY - BGC GLC GLC n/a n/a
3 5CQ1 - GLC C6 H12 O6 C([C@@H]1[....
4 6LX2 - G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 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 5 families.
1 5CPS - GLC GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
2 5CSY - BGC GLC GLC n/a n/a
3 5CQ1 - GLC C6 H12 O6 C([C@@H]1[....
4 6LX2 - G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 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: GLC GLC AC1 GLC GLC GLC; Similar ligands found: 65
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC AC1 GLC GLC GLC 1 1
2 GLC GLC G6D GLC ACI GLC 1 1
3 GLC GLC AGL HMC GLC 1 1
4 GLC GLC G6D ACI 0.950617 1
5 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.883721 0.938776
6 GLC AC1 GLC AC1 0.831461 0.959184
7 GLC GLC GLD GLC ACI GLD GLC ACI GLD ACI 0.831461 0.959184
8 GLC GLC G6D GLC ACI G6D ACI 0.831461 0.959184
9 BGC GLC AGL GLC HMC AGL 0.822222 0.938776
10 GLC GLC GLC AC1 0.730337 1
11 GLC GLC GLC GLC GLC GLC AC1 0.730337 1
12 BGC GLC AGL GLC GLC GLC 0.641304 0.86
13 BGC GLC DAF GLC GLC GLC DAF 0.607477 0.921569
14 BGC GLC AC1 GLC AC1 0.607477 0.921569
15 AAO 0.60396 0.957447
16 ARE 0.60396 0.957447
17 GLC GLC GLC G6D ACI GLC GLC 0.59596 0.877551
18 BGC GLC AC1 0.586538 1
19 GLC BGC G6D ACI 0.555556 0.877551
20 GLC GLC AGL HMC 0.553398 0.897959
21 GAL GLC GLD ACI 0.546392 0.877551
22 GLC GLC GLC GLC BGC GLC GLC 0.54321 0.702128
23 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.54321 0.702128
24 MAN BMA BMA BMA BMA BMA BMA 0.54321 0.702128
25 QV4 0.533981 0.957447
26 ACG 0.523364 0.916667
27 GLC GLC G6D ADH GLC GLC 0.521739 0.978723
28 7SA 0.518519 0.918367
29 BGC G6D GLC ACI G6D ACI 0.504762 0.843137
30 GLC GLC GLC DAF DAF 0.504762 0.843137
31 BGC GLC AC1 GLC GLC GLC AC1 0.504762 0.843137
32 BGC DAF 0.494845 0.877551
33 6SA 0.491379 0.957447
34 BGC BGC BGC BGC BGC BGC BGC BGC 0.488889 0.702128
35 GLC GLC AC1 0.466667 0.893617
36 ABC 0.464912 0.916667
37 BGC GAL NGA GAL 0.464646 0.803922
38 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.463158 0.702128
39 BMA BMA BMA BMA GLA 0.463158 0.702128
40 BGC GAL FUC 0.462366 0.723404
41 GLC GAL BGC FUC 0.462366 0.723404
42 BGC GAL FUC GLA 0.454545 0.723404
43 BGC GLC GLC GLC 0.452632 0.702128
44 GLC GLC GLC GLC GLC 0.452632 0.702128
45 BGC GAL GLA 0.444444 0.702128
46 BGC GAL NGA 0.438776 0.803922
47 BGC GAL GLA NGA GAL 0.438095 0.803922
48 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.432692 0.673469
49 BGC BGC BGC BGC BGC XYS 0.432692 0.673469
50 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.432692 0.673469
51 BGC GLA GAL 0.428571 0.702128
52 BMA BMA BMA BMA 0.425532 0.666667
53 G2F SHG BGC BGC 0.423913 0.647059
54 MAN BMA BMA 0.423913 0.673469
55 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.419355 0.6875
56 BGC GAL GLA NGA 0.415094 0.803922
57 BGC BGC BGC XYS BGC XYS 0.413462 0.673469
58 TXT 0.411215 0.836735
59 GLC BGC FUC GAL 0.410526 0.723404
60 G2F BGC BGC BGC BGC BGC 0.410526 0.634615
61 BGC GLC GLC 0.410526 0.702128
62 BGC FUC GAL 0.410526 0.723404
63 BGC BGC BGC XYS 0.407767 0.673469
64 GLC AGL HMC 0.40566 0.897959
65 BGC GAL NAG GAL 0.4 0.803922
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: GLC GLC AC1 GLC GLC GLC; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5CPS; Ligand: GLC GLC GLC 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: 1) in the query (biounit: 5cps.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5CPS; Ligand: GLC GLC 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: 2) in the query (biounit: 5cps.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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