Receptor
PDB id Resolution Class Description Source Keywords
6MD6 1.68 Å EC: 3.2.1.58 CRYSTAL STRUCTURE ANALYSIS OF PLANT EXOHYDROLASE IN COMPLEX METHYL 2-THIO-BETA-SOPHOROSIDE 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;
 Invalid;
Invalid;
 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...
1PE A:720;
A:719;
A:721;
A:717;
A:722;
A:718;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
238.278 C10 H22 O6 C(COC...
U2A BGC B:1;
 Valid;
 none;
 Ki = 0.00255 M
372.391 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: U2A BGC; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 U2A BGC 1 1
2 MA3 SGC SSG SSG BGC 0.637931 1
3 GTM SGC SGC BGC 0.637931 1
4 Z4R MAN 0.625 1
5 YIO GAL 0.520833 0.894737
6 SGC BGC 0.508772 0.921053
7 MGL SGC SGC GLC 0.5 1
8 MA1 GLC 0.491525 0.894737
9 GTM BGC BGC 0.485714 1
10 SGC SGC BGC 0.47541 0.921053
11 U1Y BGC 0.467742 1
12 MA3 MA2 0.467742 0.9
13 SSG SGC SSG GLC 0.460317 0.894737
14 MBG 0.45098 0.842105
15 AMG 0.45098 0.842105
16 GYP 0.45098 0.842105
17 MMA 0.45098 0.842105
18 MGL SGC BGC BGC 0.44 1
19 IPT 0.433962 0.775
20 SGC BGC SGC BGC SGC BGC SGC BGC 0.432432 0.947368
21 Z4R MAN MAN 0.423077 0.974359
22 QWJ 0.4 0.829268
Similar Ligands (3D)
Ligand no: 1; Ligand: U2A BGC; Similar ligands found: 5
No: Ligand Similarity coefficient
1 BGC BGC 0.9187
2 GLC BGC 0.9156
3 IMV 0.8842
4 MXA 0.8812
5 CDQ 0.8718
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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