Receptor
PDB id Resolution Class Description Source Keywords
1j8v 2.4 Å EC: 3.2.1.58 CRYSTAL STRUCTURE OF BARLEY BETA-D-GLUCAN GLUCOHYDROLASE ISO EXO1 IN COMPLEX WITH 4'-NITROPHENYL 3I-THIOLAMINARITRIOSIDE HORDEUM VULGARE 2-DOMAIN FOLD LIGAND-PROTEIN COMPLEX HYDROLASE
Ref.: STRUCTURAL BASIS FOR BROAD SUBSTRATE SPECIFICITY IN PLANT BETA-D-GLUCAN GLUCOHYDROLASES. PLANT CELL V. 14 1033 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LAM A:621;
 Valid;
 none;
 Ki = 243.2 uM
641.596 C24 H35 N O17 S c1cc(...
NAG FUC NAG BMA MAN NAG C:1;
 Part of Protein;
 none;
 submit data
n/a n/a
NAG NAG D:1;
 Part of Protein;
 none;
 submit data
408.404 n/a O=C(N...
NAG NAG BMA B:1;
 Part of Protein;
 none;
 submit data
570.545 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1X39 1.8 Å EC: 3.2.1.58 CRYSTAL STRUCTURE OF BARLEY BETA-D-GLUCAN GLUCOHYDROLASE ISO EXO1 IN COMPLEX WITH GLUCO-PHENYLIMIDAZOLE HORDEUM VULGARE 2-DOMAIN FOLD LIGAND-PROTEIN COMPLEX HYDROLASE
Ref.: STRUCTURAL RATIONALE FOR LOW-NANOMOLAR BINDING OF T STATE MIMICS TO A FAMILY GH3 BETA-D-GLUCAN GLUCOHYD FROM BARLEY. BIOCHEMISTRY V. 44 16529 2005
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1J8V Ki = 243.2 uM LAM C24 H35 N O17 S c1cc(ccc1[....
2 1IEX - SGC BGC n/a n/a
3 6MI1 Kd = 0.000000064 M U1Y BGC n/a n/a
4 1X38 Ki = 1.7 nM IDD C14 H16 N2 O4 c1ccc(cc1)....
5 1X39 Ki = 0.6 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
6 1EX1 - GLC C6 H12 O6 C([C@@H]1[....
7 6MD6 Ki = 0.00255 M U2A BGC n/a n/a
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1J8V Ki = 243.2 uM LAM C24 H35 N O17 S c1cc(ccc1[....
2 1IEX - SGC BGC n/a n/a
3 6MI1 Kd = 0.000000064 M U1Y BGC n/a n/a
4 1X38 Ki = 1.7 nM IDD C14 H16 N2 O4 c1ccc(cc1)....
5 1X39 Ki = 0.6 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
6 1EX1 - GLC C6 H12 O6 C([C@@H]1[....
7 6MD6 Ki = 0.00255 M U2A BGC n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1J8V Ki = 243.2 uM LAM C24 H35 N O17 S c1cc(ccc1[....
2 1IEX - SGC BGC n/a n/a
3 6MI1 Kd = 0.000000064 M U1Y BGC n/a n/a
4 1X38 Ki = 1.7 nM IDD C14 H16 N2 O4 c1ccc(cc1)....
5 1X39 Ki = 0.6 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
6 1EX1 - GLC C6 H12 O6 C([C@@H]1[....
7 6MD6 Ki = 0.00255 M U2A BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LAM; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 LAM 1 1
2 MBE 0.530864 0.910714
3 PNA 0.530864 0.910714
4 PNG 0.530864 0.910714
5 147 0.530864 0.910714
6 GLA NPO 0.530864 0.910714
7 NBZ GLA 0.530864 0.910714
8 PNW 0.530864 0.910714
9 KHP 0.5125 0.844828
10 NPJ 0.505495 0.946429
11 RCB 0.494624 0.946429
12 A2G NPO GAL 0.479592 0.80303
13 Z4R MAN 0.464286 0.62069
14 NGB 0.442105 0.946429
15 PNJ 0.426966 0.836066
16 LEC NGA 0.423077 0.791045
17 LEC 0.421053 0.772727
18 6ZC 0.421053 0.772727
19 NSQ 0.402174 0.704225
Similar Ligands (3D)
Ligand no: 1; Ligand: LAM; Similar ligands found: 14
No: Ligand Similarity coefficient
1 BGC BGC 0.9453
2 GLC BGC 0.9219
3 GCU BGC 0.9074
4 ISX 0.9037
5 SGC BGC 0.9007
6 GLC GAL 0.8904
7 NOY BGC 0.8825
8 ABL 0.8819
9 BGC GAL 0.8815
10 IDC 0.8702
11 MBG GAL 0.8669
12 GAL GAL 0.8663
13 GAL NGT 0.8612
14 SHG BGC 0.8567
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1X39; Ligand: IDE; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1x39.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4I3G BGC 22.093
2 6KJ0 XYP 36.3787
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