Receptor
PDB id Resolution Class Description Source Keywords
3WEL 1.84 Å EC: 3.2.1.20 SUGAR BEET ALPHA-GLUCOSIDASE WITH ACARVIOSYL-MALTOTRIOSE BETA VULGARIS ALPHA-GLUCOSIDASE GLYCOSIDE HYDROLASE FAMILY 31 (BETA/ALPHBARREL ACARBOSE DERIVATIVE HYDROLASE
Ref.: STRUCTURAL ADVANTAGE OF SUGAR BEET ALPHA-GLUCOSIDAS STABILIZE THE MICHAELIS COMPLEX WITH LONG-CHAIN SUB J.BIOL.CHEM. V. 290 1796 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG FUC NAG A:1006;
A:1003;
Invalid;
Invalid;
none;
none;
submit data n/a n/a n/a n/a
ACR GLC A:1001;
Valid;
none;
Ki = 2.66 uM
808.757 n/a O(C1O...
GOL A:1009;
A:1010;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:1011;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WEO 1.45 Å EC: 3.2.1.20 SUGAR BEET ALPHA-GLUCOSIDASE WITH ACARVIOSYL-MALTOHEXAOSE BETA VULGARIS ALPHA-GLUCOSIDASE GLYCOSIDE HYDROLASE FAMILY 31 (BETA/ALPHBARREL ACARBOSE DERIVATIVE HYDROLASE
Ref.: STRUCTURAL ADVANTAGE OF SUGAR BEET ALPHA-GLUCOSIDAS STABILIZE THE MICHAELIS COMPLEX WITH LONG-CHAIN SUB J.BIOL.CHEM. V. 290 1796 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3W37 - ACR C25 H43 N O18 C[C@@H]1[C....
2 3WEO Ki = 0.888 uM ACR GLC GLC GLC GLC n/a n/a
3 3WEL Ki = 2.66 uM ACR GLC n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3W37 - ACR C25 H43 N O18 C[C@@H]1[C....
2 3WEO Ki = 0.888 uM ACR GLC GLC GLC GLC n/a n/a
3 3WEL Ki = 2.66 uM ACR GLC n/a n/a
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3W37 - ACR C25 H43 N O18 C[C@@H]1[C....
2 3WEO Ki = 0.888 uM ACR GLC GLC GLC GLC n/a n/a
3 3WEL Ki = 2.66 uM ACR GLC n/a n/a
4 3L4W Ki = 1 uM MIG C8 H17 N O5 C1[C@@H]([....
5 3L4X Ki = 0.13 uM NR3 C12 H24 O12 S2 C1[C@H]([C....
6 3L4Y Ki = 0.1 uM NR4 C12 H24 O12 S2 C1[C@H]([C....
7 3CTT Ki = 0.45 uM 3CU C8 H15 N O5 C1[C@@H]([....
8 3L4V Ki = 0.19 uM KTL C12 H24 O12 S2 C1[C@H]([C....
9 2QMJ Ki = 62 uM ACR C25 H43 N O18 C[C@@H]1[C....
10 3L4T Ki = 3.8 uM BJ1 C10 H20 O10 S2 C1[C@H]([C....
11 3L4U Ki = 0.03 uM DSK C12 H25 O9 S C1[C@H]([C....
12 3L4Z Ki = 0.19 uM SSD C9 H18 O9 S2 C1[C@H]([C....
13 3LPP Ki = 0.6 uM KTL C12 H24 O12 S2 C1[C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACR GLC; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 ACR GLC 1 1
2 ACR GLC GLC GLC GLC 1 1
3 HSD G6D GLC HSD G6D GLC GLC 0.878049 0.957447
4 HSD G6D GLC HSD G6D GLC BGC 0.878049 0.957447
5 ACI G6D GLC ACI G6D GLC GLC 0.878049 0.957447
6 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.878049 0.957447
7 BGC GLC DAF GLC GLC GLC DAF 0.8 0.9375
8 GLC GLC ACI G6D GLC GLC 0.719101 1
9 ACR GLC GLC GLC 0.719101 1
10 GLC GLC AGL HMC GLC 0.719101 1
11 GLC GLC DAF BGC 0.719101 1
12 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.719101 0.93617
13 AGL GLC HMC AGL GLC BGC 0.688172 0.93617
14 GLC ACI GLD GAL 0.674157 1
15 GLC ACI G6D GLC 0.674157 1
16 ACR 0.593407 0.956522
17 QPS 0.593407 0.956522
18 DAF GLC GLC 0.577778 0.891304
19 DAF BGC GLC 0.577778 0.891304
20 ACI GLD GLC GAL 0.577778 0.891304
21 3SA 0.538462 0.956522
22 ACI G6D GLC ACI G6D BGC 0.536082 0.854167
23 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.536082 0.854167
24 ACI GLD GLC ACI G6D BGC 0.536082 0.854167
25 GLC GLC G6D ACI GLC GLC GLC 0.536082 0.891304
26 AC1 GLC AC1 BGC 0.536082 0.854167
27 BGC GLC AC1 GLC GLC GLC AC1 0.536082 0.854167
28 DAF GLC DAF GLC GLC 0.536082 0.854167
29 7SA 0.534653 0.916667
30 DAF BGC 0.522222 0.891304
31 DAF GLC 0.522222 0.891304
32 GLC G6D ADH GLC 0.494845 0.891304
33 GLC ACI G6D BGC 0.494845 0.891304
34 GLC G6D ACI GLC 0.494845 0.891304
35 GLC ACI GLD GLC 0.494845 0.891304
36 HMC AGL GLC 0.473684 0.93617
37 AAO 0.471154 0.956522
38 ARE 0.471154 0.956522
39 BMA BMA BMA BMA BMA 0.468354 0.733333
40 BGC GLC GLC GLC 0.468354 0.733333
41 DXI 0.468354 0.733333
42 BMA BMA BMA 0.468354 0.733333
43 GLC BGC BGC BGC BGC BGC 0.468354 0.733333
44 CTT 0.468354 0.733333
45 CE5 0.468354 0.733333
46 BGC BGC BGC GLC 0.468354 0.733333
47 BMA MAN BMA 0.468354 0.733333
48 CTR 0.468354 0.733333
49 B4G 0.468354 0.733333
50 GLA GAL GLC 0.468354 0.733333
51 MT7 0.468354 0.733333
52 BGC GLC GLC 0.468354 0.733333
53 BGC GLC GLC GLC GLC 0.468354 0.733333
54 MAN MAN BMA BMA BMA BMA 0.468354 0.733333
55 GLC GAL GAL 0.468354 0.733333
56 BGC BGC BGC BGC BGC BGC 0.468354 0.733333
57 MAN BMA BMA BMA BMA 0.468354 0.733333
58 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.468354 0.733333
59 CE6 0.468354 0.733333
60 CEX 0.468354 0.733333
61 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.468354 0.733333
62 GLC GLC GLC GLC GLC GLC GLC 0.468354 0.733333
63 GAL GAL GAL 0.468354 0.733333
64 GLC GLC GLC GLC GLC 0.468354 0.733333
65 MLR 0.468354 0.733333
66 GLC BGC BGC BGC BGC 0.468354 0.733333
67 CEY 0.468354 0.733333
68 GLC BGC GLC 0.468354 0.733333
69 MAN BMA BMA 0.468354 0.733333
70 GLC BGC BGC 0.468354 0.733333
71 BMA BMA BMA BMA BMA BMA 0.468354 0.733333
72 GLC GLC BGC 0.468354 0.733333
73 MTT 0.468354 0.733333
74 GLC GLC BGC GLC GLC GLC GLC 0.468354 0.733333
75 GLC GLC GLC GLC GLC GLC GLC GLC 0.468354 0.733333
76 BGC GLC GLC GLC GLC GLC GLC 0.468354 0.733333
77 CT3 0.468354 0.733333
78 CE8 0.468354 0.733333
79 ACG 0.466667 0.914894
80 BMA BMA BMA BMA BMA BMA MAN 0.445783 0.717391
81 MAN BMA BMA BMA BMA BMA 0.445783 0.717391
82 IAB 0.444444 0.956522
83 BGC BGC BGC BGC BGC BGC BGC BGC 0.436782 0.733333
84 BGC BGC BGC BGC 0.436782 0.733333
85 LAT FUC 0.426966 0.755556
86 FUC LAT 0.426966 0.755556
87 FUC GAL GLC 0.426966 0.755556
88 BGC GAL FUC 0.426966 0.755556
89 GLC GAL FUC 0.426966 0.755556
90 GLC AGL GLC HMC 0.424528 0.93617
91 ABD 0.424242 0.816327
92 TXT 0.42 0.833333
93 GAC 0.42 0.833333
94 NGA GAL BGC 0.419355 0.8
95 GLC BGC 0.417722 0.733333
96 GAL GLC 0.417722 0.733333
97 GLA GLA 0.417722 0.733333
98 N9S 0.417722 0.733333
99 LBT 0.417722 0.733333
100 GLC GAL 0.417722 0.733333
101 BGC GLC 0.417722 0.733333
102 BMA BMA 0.417722 0.733333
103 B2G 0.417722 0.733333
104 MAL 0.417722 0.733333
105 CBK 0.417722 0.733333
106 GLA GAL 0.417722 0.733333
107 MAB 0.417722 0.733333
108 BGC BMA 0.417722 0.733333
109 GAL BGC 0.417722 0.733333
110 BGC GAL 0.417722 0.733333
111 CBI 0.417722 0.733333
112 BMA GAL 0.417722 0.733333
113 LAT 0.417722 0.733333
114 MAL MAL 0.417722 0.717391
115 BMA BMA GLA BMA BMA 0.413043 0.733333
116 GLC GLC GLC G6D ADH GLC 0.412844 0.9375
117 ABC 0.410714 0.914894
118 QV4 0.40566 0.956522
119 GLC GLC GLC BGC 0.402174 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WEO; Ligand: ACR GLC GLC GLC GLC; Similar sites found: 17
This union binding pocket(no: 1) in the query (biounit: 3weo.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3A23 GAL 0.01141 0.42628 3.09446
2 1Y9Q MED 0.03156 0.40299 3.125
3 4UMA GZ3 0.02101 0.40419 3.1339
4 1KTC NGA 0.01213 0.4249 4.44444
5 5M12 7D0 0.007673 0.42172 5.04348
6 4NZF ARB 0.01196 0.42522 5.13393
7 2CBO TH2 0.0381 0.40033 6.95652
8 3ANY 2A3 0.01533 0.41732 9.5057
9 5F7U GLC GLC GLC 0.00005648 0.51231 24.5345
10 5I0F GLC GLC 0.0001867 0.47826 25.7844
11 4AMW 5DI 0.000000001017 0.80387 28.5871
12 2F2H XTG 0.001338 0.4292 28.7193
13 2XVL PXN 0.01918 0.41402 29.5728
14 5H9O GLC 0.000000001378 0.74714 38.9732
15 5HJO XD3 0.00000000004903 0.5913 38.9732
16 5DKY NOJ 0.0000000005447 0.73275 39.8686
17 3MKK GLC BGC 0.00000000008397 0.58705 44.7447
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