Receptor
PDB id Resolution Class Description Source Keywords
3WY2 1.47 Å EC: 3.2.1.20 CRYSTAL STRUCTURE OF ALPHA-GLUCOSIDASE IN COMPLEX WITH GLUCO HALOMONAS SP. H11 ALPHA-GLUCOSIDASE TIM BARREL GLUCOSIDASE CARBOHYDRATE/SUGBINDING HYDROLASE
Ref.: STRUCTURAL ANALYSIS OF THE [ALPHA]-GLUCOSIDASE HAG NEW INSIGHTS INTO SUBSTRATE SPECIFICITY AND CATALYT MECHANISM ACTA CRYSTALLOGR.,SECT.D V. 71 1382 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG B:602;
A:600;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
GOL A:602;
B:601;
A:603;
A:604;
B:603;
A:601;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
BGC A:605;
Valid;
Atoms found LESS than expected: % Diff = 0.083;
submit data
180.156 C6 H12 O6 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WY2 1.47 Å EC: 3.2.1.20 CRYSTAL STRUCTURE OF ALPHA-GLUCOSIDASE IN COMPLEX WITH GLUCO HALOMONAS SP. H11 ALPHA-GLUCOSIDASE TIM BARREL GLUCOSIDASE CARBOHYDRATE/SUGBINDING HYDROLASE
Ref.: STRUCTURAL ANALYSIS OF THE [ALPHA]-GLUCOSIDASE HAG NEW INSIGHTS INTO SUBSTRATE SPECIFICITY AND CATALYT MECHANISM ACTA CRYSTALLOGR.,SECT.D V. 71 1382 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3WY1 - PRU C12 H18 O8 C[C@H](C[C....
2 3WY2 - BGC C6 H12 O6 C([C@@H]1[....
3 3WY4 - MAL C12 H22 O11 C([C@@H]1[....
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 3WY1 - PRU C12 H18 O8 C[C@H](C[C....
2 3WY2 - BGC C6 H12 O6 C([C@@H]1[....
3 3WY4 - MAL C12 H22 O11 C([C@@H]1[....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4GI6 - GLC C6 H12 O6 C([C@@H]1[....
2 2PWD Ki = 40 uM NOJ C6 H13 N O4 C1[C@@H]([....
3 2PWG Ki = 15 uM CTS C8 H15 N O4 C1C[N@]2C[....
4 2PWF - BGC C6 H12 O6 C([C@@H]1[....
5 2PWE - SUC C12 H22 O11 C([C@@H]1[....
6 5BRP - PNG C12 H15 N O8 c1cc(ccc1[....
7 3GBE Ki = 10 uM NOJ C6 H13 N O4 C1[C@@H]([....
8 3AXH - GLC GLC n/a n/a
9 3AXI - GLC C6 H12 O6 C([C@@H]1[....
10 3A4A - GLC C6 H12 O6 C([C@@H]1[....
11 3WY1 - PRU C12 H18 O8 C[C@H](C[C....
12 3WY2 - BGC C6 H12 O6 C([C@@H]1[....
13 3WY4 - MAL C12 H22 O11 C([C@@H]1[....
14 4HOZ - GLC C6 H12 O6 C([C@@H]1[....
15 4HPH - SUC C12 H22 O11 C([C@@H]1[....
16 2ZID - GLC GLC GLC n/a n/a
17 4M56 - GLO C6 H12 O6 C([C@H]([C....
18 5DO8 - BGC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC; Similar ligands found: 141
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL 1 1
2 BMA 1 1
3 GXL 1 1
4 GLA 1 1
5 ALL 1 1
6 GLC 1 1
7 BGC 1 1
8 GIV 1 1
9 MAN 1 1
10 WOO 1 1
11 32O 0.653846 0.866667
12 RIB 0.653846 0.866667
13 FUB 0.653846 0.866667
14 Z6J 0.653846 0.866667
15 AHR 0.653846 0.866667
16 BMA BMA MAN 0.545455 0.823529
17 GLA BGC 0.511628 0.848485
18 LAK 0.511628 0.848485
19 BGC GLA 0.511628 0.848485
20 GLA BMA 0.511628 0.848485
21 MAN BMA 0.511628 0.848485
22 GLA GLC 0.511628 0.848485
23 GAL GAL 0.511628 0.848485
24 MLB 0.511628 0.848485
25 BMA GLA 0.511628 0.848485
26 BMA BMA BMA BMA BMA BMA MAN 0.5 0.823529
27 YDR 0.5 0.8
28 MAN BMA BMA BMA BMA BMA 0.5 0.823529
29 GLC GLC GLC GLC BGC 0.488889 0.848485
30 GLC GLC GLC 0.488889 0.848485
31 MAN MAN MAN 0.488889 0.848485
32 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
33 BGP 0.461538 0.675
34 G6P 0.461538 0.675
35 M6P 0.461538 0.675
36 A6P 0.461538 0.675
37 M6D 0.461538 0.675
38 BG6 0.461538 0.675
39 SHG 0.457143 0.875
40 GAF 0.457143 0.875
41 G2F 0.457143 0.875
42 X6X 0.457143 0.777778
43 2FG 0.457143 0.875
44 G3F 0.457143 0.875
45 PA1 0.457143 0.777778
46 1GN 0.457143 0.777778
47 GCS 0.457143 0.777778
48 2H5 0.457143 0.875
49 LB2 0.454545 0.848485
50 BGC BMA 0.454545 0.848485
51 BGC GAL 0.454545 0.848485
52 MAL 0.454545 0.848485
53 GLC GAL 0.454545 0.848485
54 M3M 0.454545 0.848485
55 GLA GAL 0.454545 0.848485
56 MAB 0.454545 0.848485
57 GLC BGC 0.454545 0.848485
58 BMA BMA 0.454545 0.848485
59 LBT 0.454545 0.848485
60 MAL MAL 0.454545 0.823529
61 CBK 0.454545 0.848485
62 GLA GLA 0.454545 0.848485
63 MAN GLC 0.454545 0.848485
64 CBI 0.454545 0.848485
65 N9S 0.454545 0.848485
66 GAL GLC 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 B2G 0.454545 0.848485
69 BGC GLC 0.454545 0.848485
70 LAT 0.454545 0.848485
71 GAL BGC 0.454545 0.848485
72 3MG 0.444444 0.875
73 TCB 0.444444 0.8
74 GLC SGC 0.444444 0.8
75 YIO 0.441176 0.870968
76 2GS 0.432432 0.875
77 BGC BGC 0.431818 0.848485
78 2M4 0.431818 0.848485
79 MAN MAN 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 CT3 0.416667 0.848485
84 GLC BGC GLC 0.416667 0.848485
85 MLR 0.416667 0.848485
86 GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
87 GLC GLC GLC GLC GLC 0.416667 0.848485
88 GAL FUC 0.416667 0.848485
89 BMA BMA BMA 0.416667 0.848485
90 CTR 0.416667 0.848485
91 BGC GLC GLC 0.416667 0.848485
92 BGC GLC GLC GLC GLC 0.416667 0.848485
93 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
94 GLC GAL GAL 0.416667 0.848485
95 B4G 0.416667 0.848485
96 CEX 0.416667 0.848485
97 MAN BMA BMA BMA BMA 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
100 CTT 0.416667 0.848485
101 GLC GLC BGC 0.416667 0.848485
102 DXI 0.416667 0.848485
103 GLC GLC BGC GLC GLC GLC GLC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
107 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
108 MTT 0.416667 0.848485
109 BMA MAN BMA 0.416667 0.848485
110 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
111 CE5 0.416667 0.848485
112 GAL GAL GAL 0.416667 0.848485
113 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
114 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
115 GLA GAL GLC 0.416667 0.848485
116 CE6 0.416667 0.848485
117 GLC BGC BGC BGC BGC 0.416667 0.848485
118 GLC BGC BGC 0.416667 0.848485
119 MAN BMA BMA 0.416667 0.848485
120 MT7 0.416667 0.848485
121 GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
122 CE8 0.416667 0.848485
123 CEY 0.416667 0.848485
124 BGC BGC BGC 0.408163 0.848485
125 BGC BGC BGC BGC BGC 0.408163 0.848485
126 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
127 SGC SGC BGC 0.408163 0.8
128 GLC BGC BGC BGC 0.408163 0.848485
129 BGC BGC BGC ASO BGC BGC ASO 0.408163 0.848485
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 TRE 0.405405 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 BM3 0.404762 0.7
135 NDG 0.404762 0.7
136 NAG 0.404762 0.7
137 HSQ 0.404762 0.7
138 A2G 0.404762 0.7
139 NGA 0.404762 0.7
140 FUB AHR AHR 0.4 0.764706
141 AHR AHR AHR 0.4 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WY2; Ligand: BGC; Similar sites found: 41
This union binding pocket(no: 1) in the query (biounit: 3wy2.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2XXP DSL 0.03981 0.40779 1.50754
2 1G94 DAF GLC DAF GLC GLC 0.000006964 0.53906 2.00893
3 4S3R 7SA 0.0003588 0.47706 3.34572
4 2D3N GLC GLC GLC GLC 0.00008988 0.51295 4.12371
5 2D3N GLC GLC GLC GLC GLC GLC 0.00007862 0.51295 4.12371
6 2D3N GLC 0.00006813 0.51295 4.12371
7 3KLL MAL 0.0000104 0.54875 4.64684
8 1JDC GLC GLC GLC GLC 0.000008286 0.531 4.662
9 2FHF GLC GLC GLC GLC 0.00001283 0.53171 4.83271
10 4TVD BGC 0.000002378 0.45688 5.57621
11 5JBE GLC GLC GLC GLC GLC 0.0000726 0.51314 6.50558
12 4R6W PC 0.03364 0.40271 7.36434
13 2GDV BGC 0.00000002264 0.62561 9.92064
14 2GVY GLC GLC 0.0000004293 0.51191 10.251
15 1QHO ABD 0.0000007926 0.58983 10.5948
16 1PIG AGL GLC HMC AGL GLC BGC 0.00002092 0.538 10.8871
17 4W93 3L9 0.00002953 0.52644 10.8871
18 1UA7 ACI GLD GLC ACI G6D BGC 0.000006362 0.48234 13.5071
19 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.00001161 0.54657 14.4981
20 4U31 MVP 0.001411 0.44998 14.8699
21 5CGM MAL 0.0008146 0.41933 15.2416
22 3CZG GLC 0.000001681 0.50874 15.4275
23 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.0000155 0.54083 15.735
24 3UER TUR 0.002618 0.43903 15.9851
25 3UER BTU 0.002618 0.43903 15.9851
26 3EDF CE6 0.0000004297 0.58682 16.171
27 3EDF ACX 0.0000005027 0.58102 16.171
28 1JG9 GLC 0.00000000819 0.4484 17.1004
29 8CGT TM6 0.00002401 0.51324 17.8439
30 3BMW GLC GLC G6D ACI GLC GLC GLC 0.000001988 0.55792 18.0297
31 1UKQ GLC ACI G6D GLC 0.00001454 0.5272 18.5874
32 2CXG GLC G6D ACI GLC 0.00001596 0.54185 18.7732
33 2GJP BGC GLC DAF GLC GLC GLC DAF 0.0002929 0.50733 19.5876
34 1UH4 GLC GLC GLC 0.00000007966 0.62961 32.5279
35 1VB9 GLC GLC GLC GLC GLC GLC 0.000002102 0.55138 36.0595
36 5A2B MAL 0.0000002725 0.52608 39.0342
37 1J0I GLC GLC GLC 0.00000005877 0.55713 39.5911
38 4E2O ACI G6D GLC ACI G6D BGC 0.0000009047 0.55792 42.511
39 1LWJ ACG 0.000001064 0.56696 45.1247
40 3K8L CEY 0.000003346 0.50123 47.7695
41 3K8L MT7 0.000004067 0.45901 47.7695
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