Receptor
PDB id Resolution Class Description Source Keywords
4BC5 1.98 Å EC: 2.7.1.17 CRYSTAL STRUCTURE OF HUMAN D-XYLULOKINASE IN COMPLEX WITH INHIBITOR 5-DEOXY-5-FLUORO-D-XYLULOSE HOMO SAPIENS TRANSFERASE GLUCURONATE XYLULOKINASE PATHWAY FGGY CARBOHYDKINASE INHIBITOR
Ref.: STRUCTURE AND FUNCTION OF HUMAN XYLULOKINASE, AN EN WITH IMPORTANT ROLES IN CARBOHYDRATE METABOLISM J.BIOL.CHEM. V. 288 1643 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5FX A:1531;
B:1532;
C:1532;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 25 uM
152.121 C5 H9 F O4 C([C@...
EDO C:1533;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BC5 1.98 Å EC: 2.7.1.17 CRYSTAL STRUCTURE OF HUMAN D-XYLULOKINASE IN COMPLEX WITH INHIBITOR 5-DEOXY-5-FLUORO-D-XYLULOSE HOMO SAPIENS TRANSFERASE GLUCURONATE XYLULOKINASE PATHWAY FGGY CARBOHYDKINASE INHIBITOR
Ref.: STRUCTURE AND FUNCTION OF HUMAN XYLULOKINASE, AN EN WITH IMPORTANT ROLES IN CARBOHYDRATE METABOLISM J.BIOL.CHEM. V. 288 1643 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4BC2 - XUL C5 H10 O5 C([C@H]([C....
2 4BC4 - XUL C5 H10 O5 C([C@H]([C....
3 4BC5 Ki = 25 uM 5FX C5 H9 F O4 C([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 3 families.
1 4BC2 - XUL C5 H10 O5 C([C@H]([C....
2 4BC4 - XUL C5 H10 O5 C([C@H]([C....
3 4BC5 Ki = 25 uM 5FX C5 H9 F O4 C([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 2 families.
1 4BC2 - XUL C5 H10 O5 C([C@H]([C....
2 4BC4 - XUL C5 H10 O5 C([C@H]([C....
3 4BC5 Ki = 25 uM 5FX C5 H9 F O4 C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5FX; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 5FX 1 1
2 QDK 0.571429 0.92
3 XUL 0.571429 0.92
4 RBL 0.571429 0.92
5 PSJ 0.424242 0.88
6 TAG 0.424242 0.88
7 FUD 0.424242 0.88
8 SOL 0.424242 0.88
9 SDD 0.424242 0.88
10 LPK 0.424242 0.88
11 5SP 0.421053 0.605263
12 HMS 0.421053 0.605263
13 5RP 0.421053 0.605263
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BC5; Ligand: 5FX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4bc5.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4BC5; Ligand: 5FX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4bc5.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4BC5; Ligand: 5FX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4bc5.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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