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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:2001;
A:2002;
A:2003;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
IDE A:1001;
Valid;
none;
Ki = 0.6 nM
305.329 C15 H19 N3 O4 c1ccc...
NAG FUC NAG BMA XYP A:6001;
Part of Protein;
none;
submit data n/a n/a n/a n/a
NAG FUC NAG BMA XYP MAN NAG A:4981;
Part of Protein;
none;
submit data n/a n/a n/a n/a
NAG NAG BMA A:2211;
Part of Protein;
none;
submit data
570.545 n/a O=C(N...
SO4 A:3001;
A:3002;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
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 (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: IDE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 IDE 1 1
2 IDD 0.485294 0.877193
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: 29
This union binding pocket(no: 1) in the query (biounit: 1x39.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4LHD GLY 1.3289
2 3UXL CFI 1.82768
3 5GQX GLC GLC GLC GLC 1.99336
4 1RYO OXL 2.14067
5 3I6I NDP 2.31214
6 5A7V MAN 2.31959
7 2PYY GLU 2.63158
8 6C92 EGV 2.65957
9 2XIG CIT 2.66667
10 1OFL ASG GCD 2.7027
11 5EQ8 HSO 2.88809
12 4F5Z BEZ 3.67893
13 1O5Q PYR 4.59016
14 4S1D 41M 5
15 2C6Q NDP 5.98291
16 4X1B MLI 6.14618
17 4GVF NAG 8.88252
18 4GVF NDG 8.88252
19 2OXN OAN 21.1765
20 4I3G BGC 22.093
21 5K6N XYP 22.093
22 5G3R NAG 23.5795
23 5JU6 BGC 24.6208
24 5UTQ OAN 25.4286
25 3NVD OAN 32.392
26 4IID NOJ 33.7209
27 2X41 BGC 38.5382
28 5XXM LGC 47.3422
29 4ZOA IFM 47.8405
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