Receptor
PDB id Resolution Class Description Source Keywords
4IIH 2 Å EC: 3.2.1.21 CRYSTAL STRUCTURE OF BETA-GLUCOSIDASE 1 FROM ASPERGILLUS ACU COMPLEX WITH THIOCELLOBIOSE ASPERGILLUS ACULEATUS TIM BARREL HYDROLASE HIGH-MANNOSE N-GLYCOSYLATIONS EXTRAC
Ref.: CRYSTAL STRUCTURES OF GLYCOSIDE HYDROLASE FAMILY 3 BETA-GLUCOSIDASE 1 FROM ASPERGILLUS ACULEATUS BIOCHEM.J. V. 452 211 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MRD A:942;
B:949;
B:948;
A:943;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@H...
NAG NAG BMA B:915;
A:924;
A:909;
B:928;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
570.545 n/a O=C(N...
NAG NAG BMA MAN MAN MAN MAN A:934;
A:901;
A:927;
B:931;
B:901;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
1219.11 n/a O=C(N...
NAG A:941;
B:947;
A:908;
B:908;
B:946;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
TCB B:950;
A:944;
Valid;
Valid;
none;
none;
submit data
358.362 C12 H22 O10 S C([C@...
NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN B:918;
A:914;
Invalid;
Invalid;
none;
none;
submit data
1721.53 n/a O=C(N...
NAG NAG BMA MAN MAN MAN B:909;
Invalid;
none;
submit data n/a n/a n/a n/a
NAG NAG BMA MAN MAN MAN MAN MAN B:938;
Invalid;
none;
submit data n/a n/a n/a n/a
NAG NAG A:912;
Invalid;
none;
submit data
408.404 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IID 2.3 Å EC: 3.2.1.21 CRYSTAL STRUCTURE OF BETA-GLUCOSIDASE 1 FROM ASPERGILLUS ACU COMPLEX WITH 1-DEOXYNOJIRIMYCIN ASPERGILLUS ACULEATUS TIM BARREL HYDROLASE HIGH-MANNOSE N-GLYCOSYLATIONS EXTRAC
Ref.: CRYSTAL STRUCTURES OF GLYCOSIDE HYDROLASE FAMILY 3 BETA-GLUCOSIDASE 1 FROM ASPERGILLUS ACULEATUS BIOCHEM.J. V. 452 211 2013
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 4IIF Ki = 6.6 uM CTS C8 H15 N O4 C1C[N@]2C[....
2 4IIC Ki = 14 uM IFM C6 H13 N O3 C1[C@@H]([....
3 4IIH - TCB C12 H22 O10 S C([C@@H]1[....
4 4IIE Ki = 4600 uM CGB C7 H13 N O4 C1C[C@]2([....
5 4IID Ki = 2.4 uM NOJ C6 H13 N O4 C1[C@@H]([....
6 4IIG - BGC C6 H12 O6 C([C@@H]1[....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 5FJJ - MAN C6 H12 O6 C([C@@H]1[....
2 4IIF Ki = 6.6 uM CTS C8 H15 N O4 C1C[N@]2C[....
3 4IIC Ki = 14 uM IFM C6 H13 N O3 C1[C@@H]([....
4 4IIH - TCB C12 H22 O10 S C([C@@H]1[....
5 4IIE Ki = 4600 uM CGB C7 H13 N O4 C1C[C@]2([....
6 4IID Ki = 2.4 uM NOJ C6 H13 N O4 C1[C@@H]([....
7 4IIG - BGC C6 H12 O6 C([C@@H]1[....
8 5JU6 - BGC C6 H12 O6 C([C@@H]1[....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5FJJ - MAN C6 H12 O6 C([C@@H]1[....
2 4IIF Ki = 6.6 uM CTS C8 H15 N O4 C1C[N@]2C[....
3 4IIC Ki = 14 uM IFM C6 H13 N O3 C1[C@@H]([....
4 4IIH - TCB C12 H22 O10 S C([C@@H]1[....
5 4IIE Ki = 4600 uM CGB C7 H13 N O4 C1C[C@]2([....
6 4IID Ki = 2.4 uM NOJ C6 H13 N O4 C1[C@@H]([....
7 4IIG - BGC C6 H12 O6 C([C@@H]1[....
8 5JU6 - BGC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TCB; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 TCB 1 1
2 GLC SGC 1 1
3 SGC SGC BGC 0.911111 1
4 TM6 0.672131 0.972222
5 BGC SGC BGC SGC BGC SGC BGC SGC 0.672131 0.972222
6 1FT 0.660714 0.76087
7 GLC MA1 0.615385 0.971429
8 GLC SSG SSG SGC 0.571429 0.971429
9 TDG 0.568182 0.971429
10 1LL 0.568182 0.971429
11 GLC SSG SGC SGC MA3 0.542373 0.921053
12 BGC SGC SGC GTM 0.542373 0.921053
13 BGC SSG SSG SGC MA3 0.542373 0.921053
14 SMD 0.508772 0.921053
15 BGC SGC BGC SGC BGC SGC BGC SGC SGC 0.478873 0.972222
16 WZ1 0.474576 0.921053
17 TM5 0.464789 0.972222
18 GLC SGC SGC MGL 0.464789 0.921053
19 YDR 0.45614 1
20 GLC 0.444444 0.8
21 WOO 0.444444 0.8
22 BMA 0.444444 0.8
23 GIV 0.444444 0.8
24 GAL 0.444444 0.8
25 MAN 0.444444 0.8
26 GXL 0.444444 0.8
27 ALL 0.444444 0.8
28 BGC 0.444444 0.8
29 GLA 0.444444 0.8
30 G0S LYS PRO LEU NH2 0.411765 0.837838
31 IPT 0.411765 0.789474
32 GTM BGC BGC 0.408451 0.921053
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IID; Ligand: NOJ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4iid.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4IID; Ligand: NOJ; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 4iid.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4A38 BZS 0.02029 0.40534 4.63918
2 2QFY AKG 0.008166 0.4087 10.5386
3 2OXN OAN 0.002273 0.4128 15
4 4GVF NDG 0.001126 0.41425 17.192
5 4GVF NAG 0.001126 0.41425 17.192
6 5UTQ OAN 0.0002247 0.47189 22.2857
7 3NVD OAN 0.0003968 0.46053 22.7414
8 4I3G BGC 0.00000000005896 0.81883 23.4017
9 4ZOA IFM 0.0000104 0.48665 33.5157
10 1X38 IDD 0.00001448 0.51868 33.7209
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