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 G:1;
N:1;
D:1;
L:1;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
570.545 n/a O=C(N...
NAG NAG BMA MAN MAN MAN MAN H:1;
O:1;
J:1;
C:1;
I:1;
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...
NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN M:1;
F:1;
Invalid;
Invalid;
none;
none;
submit data
1721.53 n/a O=C(N...
NAG NAG BMA MAN MAN MAN K:1;
Invalid;
none;
submit data
n/a n/a
NAG NAG BMA MAN MAN MAN MAN MAN P:1;
Invalid;
none;
submit data
n/a n/a
NAG NAG E:1;
Invalid;
none;
submit data
408.404 n/a O=C(N...
SGC BGC R:1;
Q:1;
Valid;
Valid;
none;
none;
submit data
358.364 n/a S(C1C...
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 25 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 - SGC BGC n/a n/a
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 22 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 - SGC BGC n/a n/a
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 6 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 - SGC BGC n/a n/a
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 (2D)
Ligand no: 1; Ligand: SGC BGC; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 SGC BGC 1 1
2 SGC SGC BGC 0.911111 1
3 SGC BGC SGC BGC SGC BGC SGC BGC 0.672131 0.972222
4 MA1 GLC 0.615385 0.971429
5 SSG SGC SSG GLC 0.571429 0.971429
6 YIO GAL 0.568182 0.971429
7 GTM SGC SGC BGC 0.542373 0.921053
8 MA3 SGC SSG SSG BGC 0.542373 0.921053
9 U2A BGC 0.508772 0.921053
10 SGC BGC SGC BGC SGC BGC SGC BGC SGC 0.478873 0.972222
11 Z4R MAN 0.474576 0.921053
12 MGL SGC SGC GLC 0.464789 0.921053
13 QWJ 0.45 0.894737
14 ALL 0.444444 0.8
15 BGC GAL 0.444444 0.8
16 GLC 0.444444 0.8
17 WOO 0.444444 0.8
18 GXL 0.444444 0.8
19 GAL 0.444444 0.8
20 BGC 0.444444 0.8
21 MAN 0.444444 0.8
22 GIV 0.444444 0.8
23 BMA 0.444444 0.8
24 GLA 0.444444 0.8
25 GAL GAL 0.444444 0.8
26 GLC GLC 0.444444 0.8
27 IPT 0.411765 0.789474
28 GTM BGC BGC 0.408451 0.921053
Similar Ligands (3D)
Ligand no: 1; Ligand: SGC BGC; Similar ligands found: 41
No: Ligand Similarity coefficient
1 BGC BGC 0.9811
2 ABL 0.9693
3 GCS GCS 0.9649
4 SHG BGC 0.9646
5 BMA BGC 0.9598
6 GLC BGC 0.9514
7 BGC Z9D 0.9437
8 NOY BGC 0.9387
9 GLC GAL 0.9325
10 PA1 GCS 0.9323
11 IDC 0.9299
12 BMA GAL 0.9257
13 9MR 0.9245
14 BMA BMA 0.9231
15 MGL GAL 0.9219
16 IFM BGC 0.9124
17 BGC OXZ 0.9118
18 IFM BMA 0.9060
19 ISX 0.9034
20 LAM 0.9007
21 BEM BEM 0.8935
22 MAN BMA 0.8928
23 FRU GAL 0.8913
24 MVL BMA 0.8902
25 XYP XYP 0.8826
26 BMA MVL 0.8814
27 GAL NGT 0.8793
28 C5Q 0.8771
29 ZT2 0.8707
30 GLO BGC 0.8691
31 MYG 0.8687
32 SNI 0.8662
33 BGC GLA 0.8638
34 NAG GCD 0.8617
35 C3G 0.8611
36 BGC GLC 0.8602
37 NAB 0.8582
38 R75 0.8578
39 B1T 0.8574
40 GS1 GS1 0.8566
41 GWD 0.8536
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IID; Ligand: NOJ; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 4iid.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4I3G BGC 23.4017
2 4I3G BGC 23.4017
Pocket No.: 2; Query (leader) PDB : 4IID; Ligand: NOJ; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 4iid.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4I3G BGC 23.4017
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