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Receptor
PDB id Resolution Class Description Source Keywords
3AXI 1.4 Å EC: 3.2.1.10 CRYSTAL STRUCTURE OF ISOMALTASE IN COMPLEX WITH MALTOSE SACCHAROMYCES CEREVISIAE (BETA/ALPHA)8-BARREL HYDROLASE
Ref.: STERIC HINDRANCE BY 2 AMINO ACID RESIDUES DETERMINE SUBSTRATE SPECIFICITY OF ISOMALTASE FROM SACCHAROMY CEREVISIAE J.BIOSCI.BIOENG. V. 112 545 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:602;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
GLC A:601;
Valid;
none;
submit data
180.156 C6 H12 O6 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AXI 1.4 Å EC: 3.2.1.10 CRYSTAL STRUCTURE OF ISOMALTASE IN COMPLEX WITH MALTOSE SACCHAROMYCES CEREVISIAE (BETA/ALPHA)8-BARREL HYDROLASE
Ref.: STERIC HINDRANCE BY 2 AMINO ACID RESIDUES DETERMINE SUBSTRATE SPECIFICITY OF ISOMALTASE FROM SACCHAROMY CEREVISIAE J.BIOSCI.BIOENG. V. 112 545 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3AXH - GLC GLC n/a n/a
2 3AXI - GLC C6 H12 O6 C([C@@H]1[....
3 3A4A - GLC C6 H12 O6 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 2 families.
1 3AXH - GLC GLC n/a n/a
2 3AXI - GLC C6 H12 O6 C([C@@H]1[....
3 3A4A - GLC C6 H12 O6 C([C@@H]1[....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5ZCE - MTT C24 H42 O21 C([C@@H]1[....
2 5ZCC - MAL C12 H22 O11 C([C@@H]1[....
3 5ZCD - MLR C18 H32 O16 C([C@@H]1[....
4 4GI6 - GLC C6 H12 O6 C([C@@H]1[....
5 2PWD Ki = 40 uM NOJ C6 H13 N O4 C1[C@@H]([....
6 2PWG Ki = 15 uM CTS C8 H15 N O4 C1C[N@]2C[....
7 2PWF - BGC C6 H12 O6 C([C@@H]1[....
8 2PWE - SUC C12 H22 O11 C([C@@H]1[....
9 5BRP - PNG C12 H15 N O8 c1cc(ccc1[....
10 5WCZ - NOJ C6 H13 N O4 C1[C@@H]([....
11 4M56 - GLO C6 H12 O6 C([C@H]([C....
12 3GBE Ki = 10 uM NOJ C6 H13 N O4 C1[C@@H]([....
13 3AXH - GLC GLC n/a n/a
14 3AXI - GLC C6 H12 O6 C([C@@H]1[....
15 3A4A - GLC C6 H12 O6 C([C@@H]1[....
16 3WY1 - PRU C12 H18 O8 C[C@H](C[C....
17 3WY2 - BGC C6 H12 O6 C([C@@H]1[....
18 3WY4 - MAL C12 H22 O11 C([C@@H]1[....
19 4HOZ - GLC C6 H12 O6 C([C@@H]1[....
20 4HPH - SUC C12 H22 O11 C([C@@H]1[....
21 2ZID - GLC GLC GLC n/a n/a
22 5DO8 - BGC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLC; Similar ligands found: 142
No: Ligand ECFP6 Tc MDL keys Tc
1 WOO 1 1
2 GLC 1 1
3 BGC 1 1
4 ALL 1 1
5 BMA 1 1
6 GXL 1 1
7 GIV 1 1
8 GAL 1 1
9 MAN 1 1
10 GLA 1 1
11 Z6J 0.653846 0.866667
12 32O 0.653846 0.866667
13 RIB 0.653846 0.866667
14 FUB 0.653846 0.866667
15 AHR 0.653846 0.866667
16 MLB 0.511628 0.848485
17 GLC GLC 0.511628 0.848485
18 BGC GLC 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 BMA GLA 0.511628 0.848485
23 GLA BGC 0.511628 0.848485
24 MAN MAN 0.511628 0.848485
25 GLA GLC 0.511628 0.848485
26 BMA MAN 0.511628 0.848485
27 GAL GLC 0.511628 0.848485
28 GAL GAL 0.511628 0.848485
29 LAK 0.511628 0.848485
30 GLC BGC 0.511628 0.848485
31 YDR 0.5 0.8
32 GLC GLC GLC GLC BGC 0.488889 0.848485
33 GLC GLC GLC 0.488889 0.848485
34 MAN MAN MAN 0.488889 0.848485
35 BMA MAN MAN 0.488889 0.848485
36 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
37 EMZ 0.472222 0.794118
38 BG6 0.461538 0.675
39 BGP 0.461538 0.675
40 G6P 0.461538 0.675
41 M6P 0.461538 0.675
42 M6D 0.461538 0.675
43 A6P 0.461538 0.675
44 GAF 0.457143 0.875
45 SHG 0.457143 0.875
46 2FG 0.457143 0.875
47 G2F 0.457143 0.875
48 2H5 0.457143 0.875
49 GCS 0.457143 0.777778
50 1GN 0.457143 0.777778
51 X6X 0.457143 0.777778
52 PA1 0.457143 0.777778
53 95Z 0.457143 0.777778
54 G3F 0.457143 0.875
55 NGR 0.454545 0.848485
56 MAL 0.454545 0.848485
57 MAN GLC 0.454545 0.848485
58 GAL BGC 0.454545 0.848485
59 GLA GLA 0.454545 0.848485
60 BGC BMA 0.454545 0.848485
61 M3M 0.454545 0.848485
62 GLA GAL 0.454545 0.848485
63 MAB 0.454545 0.848485
64 GLC GAL 0.454545 0.848485
65 B2G 0.454545 0.848485
66 LBT 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 LAT 0.454545 0.848485
69 BGC GAL 0.454545 0.848485
70 CBI 0.454545 0.848485
71 CBK 0.454545 0.848485
72 N9S 0.454545 0.848485
73 LB2 0.454545 0.848485
74 3MG 0.444444 0.875
75 TCB 0.444444 0.8
76 GLC SGC 0.444444 0.8
77 YIO 0.441176 0.870968
78 2GS 0.432432 0.875
79 2M4 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 MAN BMA BMA 0.416667 0.848485
84 BMA MAN BMA 0.416667 0.848485
85 CTR 0.416667 0.848485
86 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
87 GLA GAL BGC 0.416667 0.848485
88 CE5 0.416667 0.848485
89 MLR 0.416667 0.848485
90 CE6 0.416667 0.848485
91 MT7 0.416667 0.848485
92 BMA BMA BMA 0.416667 0.848485
93 GLC BGC BGC BGC BGC 0.416667 0.848485
94 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
95 BGC BGC BGC BGC BGC 0.416667 0.848485
96 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
97 BGC GLC GLC 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 MAN BMA BMA BMA BMA 0.416667 0.848485
100 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
101 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
102 MAN BMA BMA BMA BMA BMA 0.416667 0.848485
103 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 CTT 0.416667 0.848485
107 GLA GAL GLC 0.416667 0.848485
108 MTT 0.416667 0.848485
109 GLC BGC BGC BGC 0.416667 0.848485
110 GLC GLC BGC 0.416667 0.848485
111 CEY 0.416667 0.848485
112 B4G 0.416667 0.848485
113 CE8 0.416667 0.848485
114 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
115 GAL FUC 0.416667 0.848485
116 DXI 0.416667 0.848485
117 GLC BGC GLC 0.416667 0.848485
118 CT3 0.416667 0.848485
119 GAL GAL GAL 0.416667 0.848485
120 GLC GLC GLC GLC GLC 0.416667 0.848485
121 BGC BGC BGC BGC 0.416667 0.848485
122 BGC BGC BGC 0.416667 0.848485
123 BGC BGC GLC 0.416667 0.848485
124 CEX 0.416667 0.848485
125 GLC GAL GAL 0.416667 0.848485
126 BGC GLC GLC GLC GLC 0.416667 0.848485
127 GLC BGC BGC 0.416667 0.848485
128 GS1 GLC GS1 0.408163 0.8
129 SGC SGC BGC 0.408163 0.8
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 TRE 0.405405 0.848485
135 NDG 0.404762 0.7
136 NGA 0.404762 0.7
137 NAG 0.404762 0.7
138 HSQ 0.404762 0.7
139 A2G 0.404762 0.7
140 BM3 0.404762 0.7
141 FUB AHR AHR 0.4 0.764706
142 AHR AHR AHR AHR AHR AHR 0.4 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AXI; Ligand: GLC; Similar sites found with APoc: 50
This union binding pocket(no: 1) in the query (biounit: 3axi.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZPG 5GP 1.83246
2 1NX9 AIC 1.86757
3 1PIG AGL GLC HMC AGL GLC BGC 2.41935
4 5X7Q GLC GLC GLC 2.71647
5 5X7Q GLC GLC GLC GLC 2.71647
6 5U83 ZN8 2.83019
7 1JDC GLC GLC GLC GLC 3.0303
8 5ERM 210 3.0303
9 4TVD BGC 3.05603
10 4S3R 7SA 3.73514
11 4J7U YTZ 3.81944
12 4J7U NAP 3.81944
13 2IOY RIP 4.59364
14 5JBE GLC GLC GLC GLC GLC 5.7725
15 1G94 DAF GLC DAF GLC GLC 6.02679
16 3KLL MAL 6.11205
17 1UA7 ACI GLD GLC ACI G6D BGC 7.58294
18 2D3N GLC GLC GLC GLC GLC GLC 8.04124
19 2D3N GLC 8.04124
20 2D3N GLC GLC GLC GLC 8.04124
21 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 8.07453
22 2GJP BGC GLC DAF GLC GLC GLC DAF 8.24742
23 5Y02 MXN 8.41121
24 2GDV BGC 9.12698
25 2FHF GLC GLC GLC GLC 9.33786
26 1NBU PH2 10.084
27 4W93 3L9 11.8952
28 3BMW GLC GLC G6D ACI GLC GLC GLC 13.073
29 3EDF ACX 13.4775
30 3EDF CE6 13.4775
31 8CGT TM6 13.5823
32 1UKQ GLC ACI G6D GLC 13.7521
33 6BS6 GLC GLC GLC GLC GLC GLC GLC 14.0917
34 6BS6 GLC GLC GLC GLC 14.0917
35 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 14.2615
36 5CGM MAL 14.601
37 2CXG GLC G6D ACI GLC 14.7708
38 4U31 MVP 15.4499
39 1JG9 GLC 15.7895
40 3UER TUR 16.129
41 3UER BTU 16.129
42 1UH4 GLC GLC GLC 16.4686
43 3CZG GLC 16.9779
44 1QHO ABD 17.4873
45 5A2B MAL 17.505
46 1VB9 GLC GLC GLC GLC GLC GLC 18.8034
47 4E2O ACI G6D GLC ACI G6D BGC 19.3833
48 6A0J GLC GLC GLC GLC 22.5053
49 1LWJ ACG 22.6757
50 1J0I GLC GLC GLC 28.2313
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