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 A:613;
Part of Protein;
none;
submit data n/a n/a n/a n/a
NAG NAG A:619;
Part of Protein;
none;
submit data
408.404 n/a O=C(N...
NAG NAG BMA A:610;
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
1X38 1.7 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 (5)
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 - TCB C12 H22 O10 S C([C@@H]1[....
3 1X38 Ki = 0.0000000017 M IDD C14 H16 N2 O4 c1ccc(cc1)....
4 1X39 Ki = 0.6 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
5 1EX1 - GLC C6 H12 O6 C([C@@H]1[....
70% Homology Family (5)
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 - TCB C12 H22 O10 S C([C@@H]1[....
3 1X38 Ki = 0.0000000017 M IDD C14 H16 N2 O4 c1ccc(cc1)....
4 1X39 Ki = 0.6 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
5 1EX1 - GLC C6 H12 O6 C([C@@H]1[....
50% Homology Family (5)
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 - TCB C12 H22 O10 S C([C@@H]1[....
3 1X38 Ki = 0.0000000017 M IDD C14 H16 N2 O4 c1ccc(cc1)....
4 1X39 Ki = 0.6 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
5 1EX1 - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LAM; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 LAM 1 1
2 GLA NPO 0.530864 0.910714
3 PNG 0.530864 0.910714
4 PNA 0.530864 0.910714
5 MBE 0.530864 0.910714
6 GAL NPO 0.530864 0.910714
7 147 0.530864 0.910714
8 NBZ GLA 0.530864 0.910714
9 PNW 0.530864 0.910714
10 KHP 0.5125 0.844828
11 NPJ 0.505495 0.946429
12 RCB 0.494624 0.946429
13 GAL A2G NPO 0.479592 0.80303
14 NPO A2G GAL 0.479592 0.80303
15 WZ1 0.464286 0.62069
16 NGB 0.442105 0.946429
17 PNJ 0.426966 0.836066
18 LEC NGA 0.423077 0.791045
19 6ZC 0.421053 0.772727
20 LEC 0.421053 0.772727
21 NSQ 0.402174 0.704225
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1X38; Ligand: IDD; Similar sites found: 24
This union binding pocket(no: 1) in the query (biounit: 1x38.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5GQX GLC GLC GLC GLC 0.004995 0.4196 1.99336
2 1RYO OXL 0.01166 0.41406 2.14067
3 5A7V MAN 0.02121 0.40302 2.31959
4 2PYY GLU 0.0187 0.40087 2.63158
5 2XIG CIT 0.02377 0.40237 2.66667
6 4JIE BMA 0.01726 0.40997 4.31894
7 1O5Q PYR 0.01289 0.41339 4.59016
8 4S1D 41M 0.01335 0.41261 5
9 3LE7 ADE 0.02812 0.40009 5.74713
10 2ZE3 AKG 0.0204 0.40401 5.81818
11 4X1B MLI 0.01571 0.40443 6.14618
12 4GVF NAG 0.00001969 0.53965 8.88252
13 4GVF NDG 0.00001969 0.53965 8.88252
14 3CTR MGP 0.02441 0.4005 13.8614
15 2OXN OAN 0.00007819 0.47313 21.1765
16 4I3G BGC 0.00000001367 0.7026 22.093
17 5K6N XYP 0.000001299 0.51629 22.093
18 5G3R NAG 0.00007005 0.52785 23.5795
19 5JU6 BGC 0.0000005018 0.62571 24.6208
20 5UTQ OAN 0.00001109 0.53014 25.4286
21 3NVD OAN 0.0000169 0.49396 32.392
22 4IID NOJ 0.00001448 0.51868 33.7209
23 2X41 BGC 0.0000003318 0.64519 38.5382
24 4ZOA IFM 0.00000003978 0.57325 47.8405
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