-->
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(C1C...
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 8 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 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
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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 5NN4 Kd = 11.57 mM SC2 C5 H9 N O3 S CC(=O)N[C@....
14 5NN8 - ACR C25 H43 N O18 C[C@@H]1[C....
15 5NN6 Ki = 3 uM MIG C8 H17 N O5 C1[C@@H]([....
16 5NN5 Ki = 3.4 uM NOJ C6 H13 N O4 C1[C@@H]([....
17 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: 110
No: Ligand ECFP6 Tc MDL keys Tc
1 ACR GLC 1 1
2 ACR GLC GLC GLC GLC 1 1
3 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.890244 0.959184
4 HSD G6D GLC HSD G6D GLC GLC 0.890244 0.959184
5 HSD G6D GLC HSD G6D GLC BGC 0.890244 0.959184
6 ACI G6D GLC ACI G6D GLC GLC 0.890244 0.959184
7 BGC GLC DAF GLC GLC GLC DAF 0.802198 0.921569
8 ACR GLC GLC GLC 0.730337 1
9 GLC GLC ACI G6D GLC GLC 0.730337 1
10 GLC GLC AGL HMC GLC 0.730337 1
11 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.730337 0.938776
12 GLC GLC DAF BGC 0.730337 1
13 AGL GLC HMC AGL GLC BGC 0.714286 0.938776
14 GLC ACI G6D GLC 0.685393 1
15 GLC ACI GLD GAL 0.685393 1
16 ACI GLD GLC GAL 0.577778 0.877551
17 DAF GLC GLC 0.577778 0.877551
18 DAF BGC GLC 0.577778 0.877551
19 ACR 0.569892 0.957447
20 QPS 0.569892 0.957447
21 BGC GLC AC1 GLC GLC GLC AC1 0.530612 0.843137
22 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.530612 0.843137
23 DAF GLC DAF GLC GLC 0.530612 0.843137
24 ACI G6D GLC ACI G6D BGC 0.530612 0.843137
25 ACI GLD GLC ACI G6D BGC 0.530612 0.843137
26 AC1 GLC AC1 BGC 0.530612 0.843137
27 GLC GLC G6D ACI GLC GLC GLC 0.530612 0.877551
28 DAF BGC 0.522222 0.877551
29 DAF GLC 0.522222 0.877551
30 3SA 0.516129 0.957447
31 7SA 0.514563 0.918367
32 GLC ACI G6D BGC 0.489796 0.877551
33 GLC G6D ADH GLC 0.489796 0.877551
34 GLC ACI GLD GLC 0.489796 0.877551
35 GLC G6D ACI GLC 0.489796 0.877551
36 HMC AGL GLC 0.46875 0.897959
37 BGC BGC GLC 0.4625 0.702128
38 BGC GLC GLC 0.4625 0.702128
39 MAN MAN BMA BMA BMA BMA 0.4625 0.702128
40 BGC BGC BGC BGC BGC BGC 0.4625 0.702128
41 GLC BGC BGC BGC BGC 0.4625 0.702128
42 BMA BMA BMA BMA BMA BMA 0.4625 0.702128
43 BGC GLC GLC GLC 0.4625 0.702128
44 GLA GAL BGC 0.4625 0.702128
45 BMA MAN BMA 0.4625 0.702128
46 B4G 0.4625 0.702128
47 MT7 0.4625 0.702128
48 CE6 0.4625 0.702128
49 MAN BMA BMA BMA BMA BMA 0.4625 0.702128
50 BGC BGC BGC BGC BGC 0.4625 0.702128
51 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.4625 0.702128
52 GLC GLC BGC 0.4625 0.702128
53 GLC BGC BGC 0.4625 0.702128
54 CT3 0.4625 0.702128
55 GLA GAL GLC 0.4625 0.702128
56 CTT 0.4625 0.702128
57 CEY 0.4625 0.702128
58 MTT 0.4625 0.702128
59 CEX 0.4625 0.702128
60 GLC GLC GLC GLC GLC 0.4625 0.702128
61 DXI 0.4625 0.702128
62 GLC BGC GLC 0.4625 0.702128
63 GAL GAL GAL 0.4625 0.702128
64 CE5 0.4625 0.702128
65 BGC BGC BGC BGC 0.4625 0.702128
66 BGC GLC GLC GLC GLC GLC GLC 0.4625 0.702128
67 BGC GLC GLC GLC GLC 0.4625 0.702128
68 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.4625 0.702128
69 CTR 0.4625 0.702128
70 BMA BMA BMA 0.4625 0.702128
71 GLC GAL GAL 0.4625 0.702128
72 GLC BGC BGC BGC BGC BGC 0.4625 0.702128
73 BMA BMA BMA BMA BMA 0.4625 0.702128
74 MLR 0.4625 0.702128
75 MAN BMA BMA 0.4625 0.702128
76 GLC BGC BGC BGC 0.4625 0.702128
77 BGC BGC BGC GLC 0.4625 0.702128
78 CE8 0.4625 0.702128
79 MAN BMA BMA BMA BMA 0.4625 0.702128
80 BGC BGC BGC 0.4625 0.702128
81 AAO 0.45283 0.957447
82 ARE 0.45283 0.957447
83 ACG 0.448598 0.916667
84 BGC BGC BGC BGC BGC BGC BGC BGC 0.431818 0.702128
85 GAC 0.43 0.836735
86 TXT 0.43 0.836735
87 IAB 0.427273 0.957447
88 BGC GAL FUC 0.422222 0.723404
89 GLC GAL FUC 0.422222 0.723404
90 8B7 0.422222 0.723404
91 FUC GAL GLC 0.422222 0.723404
92 LAT FUC 0.422222 0.723404
93 ABD 0.42 0.82
94 BMA BMA BMA BMA 0.41573 0.666667
95 BGC BMA 0.4125 0.702128
96 MAL 0.4125 0.702128
97 N9S 0.4125 0.702128
98 GLA GAL 0.4125 0.702128
99 MAB 0.4125 0.702128
100 GAL BGC 0.4125 0.702128
101 GLA GLA 0.4125 0.702128
102 LBT 0.4125 0.702128
103 BGC GAL 0.4125 0.702128
104 GLC GAL 0.4125 0.702128
105 BMA GAL 0.4125 0.702128
106 CBI 0.4125 0.702128
107 LAT 0.4125 0.702128
108 CBK 0.4125 0.702128
109 B2G 0.4125 0.702128
110 NGA GAL BGC 0.4 0.803922
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 with APoc: 27
This union binding pocket(no: 1) in the query (biounit: 3weo.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 2XN2 GLA 2.18579
2 1UAS GLA 2.20994
3 2YFO GAL 2.5
4 2YFO GLA 2.5
5 4C01 QY9 2.83688
6 3A23 GAL 3.09446
7 1Y9Q MED 3.125
8 4UMA GZ3 3.1339
9 3H55 GLA 3.5
10 1KTC NGA 4.44444
11 3S5Y DGJ 4.52261
12 6GVD FDK 5.04348
13 4NZF ARB 5.13393
14 4RJK PYR 5.77933
15 2CBO TH2 6.95652
16 3ANY 2A3 9.5057
17 5X7Q BGC 20.0438
18 5F7U GLC GLC GLC 24.5345
19 5I0F GLC GLC 25.7844
20 4AMW 5DI 28.5871
21 2F2H XTG 28.7193
22 4XPQ FUL 29.1667
23 2XVL PXN 29.5728
24 5HJO XD3 38.9732
25 5H9O GLC 38.9732
26 5DKY NOJ 39.8686
27 3MKK GLC BGC 44.7447
APoc FAQ
Feedback