Receptor
PDB id Resolution Class Description Source Keywords
5K6N 2.08 Å EC: 3.2.1.21 STRUCTURE OF A GH3 B-GLICOSIDASE FROM COW RUMEN METAGENOME I COMPLEXED WITH XYLOSE METAGENOME GLYCOSIDE HYDROLASE METAGENOME B-GLICOSIDASE FUNCTIONAL FPREBIOTICS MICROBIOTA XYLOSE HYDROLASE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF A RUM BETA-GLYCOSIDASE DEFINES A NOVEL SUBFAMILY OF GLYCO HYDROLASE FAMILY 3 WITH PERMUTED DOMAIN TOPOLOGY. J.BIOL.CHEM. V. 291 24200 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1011;
A:1007;
A:1008;
A:1010;
A:1009;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:1004;
A:1003;
A:1005;
A:1002;
A:1006;
A:1001;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
XYP A:1000;
Valid;
none;
submit data
150.13 C5 H10 O5 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5K6N 2.08 Å EC: 3.2.1.21 STRUCTURE OF A GH3 B-GLICOSIDASE FROM COW RUMEN METAGENOME I COMPLEXED WITH XYLOSE METAGENOME GLYCOSIDE HYDROLASE METAGENOME B-GLICOSIDASE FUNCTIONAL FPREBIOTICS MICROBIOTA XYLOSE HYDROLASE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF A RUM BETA-GLYCOSIDASE DEFINES A NOVEL SUBFAMILY OF GLYCO HYDROLASE FAMILY 3 WITH PERMUTED DOMAIN TOPOLOGY. J.BIOL.CHEM. V. 291 24200 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 5K6M - BGC C6 H12 O6 C([C@@H]1[....
2 5K6O - GAL C6 H12 O6 C([C@@H]1[....
3 5K6N - XYP C5 H10 O5 C1[C@H]([C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 5K6M - BGC C6 H12 O6 C([C@@H]1[....
2 5K6O - GAL C6 H12 O6 C([C@@H]1[....
3 5K6N - XYP C5 H10 O5 C1[C@H]([C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5K6M - BGC C6 H12 O6 C([C@@H]1[....
2 5K6O - GAL C6 H12 O6 C([C@@H]1[....
3 5K6N - XYP C5 H10 O5 C1[C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XYP; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP 1 1
2 0MK 1 1
3 RIP 1 1
4 LXC 1 1
5 ARA 1 1
6 ARB 1 1
7 XYS 1 1
8 HSY 1 1
9 BXP 0.414634 0.84375
10 XYP XYP 0.414634 0.84375
11 XYS XYP 0.414634 0.84375
12 XYS XYS 0.414634 0.84375
13 XYP XYS 0.414634 0.84375
14 FU4 0.4 0.896552
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5K6N; Ligand: XYP; Similar sites found: 12
This union binding pocket(no: 1) in the query (biounit: 5k6n.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5GQX GLC GLC GLC GLC 0.004667 0.43284 2.39596
2 3Q8U ADP 0.01544 0.40023 3.18471
3 5UTQ OAN 0.00008459 0.45664 4
4 1SGJ OAA 0.005049 0.40311 4.92958
5 3NVD OAN 0.00008692 0.42993 9.34579
6 5G3R NAG 0.00198 0.44213 12.7841
7 4I3G BGC 0.00000000001117 0.82824 13.1484
8 2OXN OAN 0.001797 0.4151 13.5294
9 4GVF NDG 0.001294 0.43642 16.6189
10 4GVF NAG 0.001294 0.43642 16.6189
11 1X38 IDD 0.000001299 0.51629 22.093
12 4ZOA IFM 0.000001472 0.47046 22.2982
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