Receptor
PDB id Resolution Class Description Source Keywords
1IEX 2.2 Å EC: 3.2.1.58 CRYSTAL STRUCTURE OF BARLEY BETA-D-GLUCAN GLUCOHYDROLASE ISO EXO1 IN COMPLEX WITH 4I,4III,4V-S-TRITHIOCELLOHEXAOSE HORDEUM VULGARE 2-DOMAIN FOLD HYDROLASE
Ref.: CATALYTIC MECHANISMS AND REACTION INTERMEDIATES ALO HYDROLYTIC PATHWAY OF A PLANT BETA-D-GLUCAN GLUCOHY STRUCTURE V. 9 1005 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:610;
 Part of Protein;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG FUC NAG BMA MAN NAG B:1;
 Part of Protein;
 none;
 submit data
n/a n/a
SGC BGC C:1;
 Valid;
 none;
 submit data
358.364 n/a S(C1C...
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: 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 : 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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