Receptor
PDB id Resolution Class Description Source Keywords
6mi1 2.3 Å EC: 3.2.1.58 CRYSTAL STRUCTURE ANALYSIS OF THE VARIANT PLANT EXOHYDROLASE ARG158ALA-GLU161ALA IN COMPLEX WITH METHYL 6-THIO-BETA-GENT HORDEUM VULGARE SUBSP. VULGARE BETA BARREL HYDROLASE GRAIN DEVELOPMENT TIM BARREL/BETA SGLYCOSYLATION PLANT APOPLAST
Ref.: DISCOVERY OF PROCESSIVE CATALYSIS BY AN EXO-HYDROLA POCKET-SHAPED ACTIVE SITE. NAT COMMUN V. 10 2222 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:716;
A:715;
A:717;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
GOL A:707;
A:708;
A:712;
A:711;
A:713;
A:705;
A:709;
A:710;
A:706;
A:714;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
NAG A:703;
A:701;
A:702;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
U1Y BGC B:1;
 Valid;
 Atoms found MORE than expected: % Diff = 1.042;
 Kd = 0.000000064 M
372.391 n/a S(CC1...
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: U1Y BGC; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 U1Y BGC 1 1
2 MSX MAN 0.62963 0.947368
3 MBG 0.5625 0.842105
4 AMG 0.5625 0.842105
5 GYP 0.5625 0.842105
6 MMA 0.5625 0.842105
7 7K2 7K3 0.515152 0.68
8 MA3 SGC SSG SSG BGC 0.476923 1
9 GTM SGC SGC BGC 0.476923 1
10 U2A BGC 0.467742 1
11 MMA MAN 0.466667 0.921053
12 Z4R MAN 0.460317 1
13 YZ0 MAN Z4Y NAG MAN 0.447917 0.76
14 7K2 0.446154 0.6875
15 MGL GAL 0.419355 0.921053
16 HTG 0.412698 0.717391
17 SOG 0.40625 0.717391
18 GTM BGC BGC 0.4 1
19 IPT 0.4 0.775
Similar Ligands (3D)
Ligand no: 1; Ligand: U1Y BGC; Similar ligands found: 0
No: Ligand Similarity coefficient
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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