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 XUL 0.571429 0.92
3 RBL 0.571429 0.92
4 QDK 0.571429 0.92
5 LPK 0.424242 0.88
6 FUD 0.424242 0.88
7 SOL 0.424242 0.88
8 SDD 0.424242 0.88
9 PSJ 0.424242 0.88
10 TAG 0.424242 0.88
11 HMS 0.421053 0.605263
12 5SP 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: 29
This union binding pocket(no: 1) in the query (biounit: 4bc5.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WCA FPS 0.02237 0.42017 1.64384
2 3Q9T FAY 0.04365 0.42536 1.67286
3 3FMI KAP 0.006945 0.42377 1.99203
4 1SM4 FAD 0.006441 0.41858 2.02703
5 2YNE YNE 0.04956 0.41112 2.08333
6 2YNE NHW 0.04956 0.41112 2.08333
7 5BO9 CSF 0.02433 0.40207 2.78638
8 1GAW FAD 0.006015 0.40757 3.18471
9 1QFY FAD 0.0157 0.4237 3.24675
10 1QFY NAP 0.0157 0.4237 3.24675
11 3MHP FAD 0.005764 0.41743 3.37838
12 2E9L OLA 0.01452 0.41592 3.41151
13 2E9L BGC 0.01452 0.41592 3.41151
14 2E9L PLM 0.01399 0.41592 3.41151
15 1FND A2P 0.0112 0.43279 3.50318
16 1FND FAD 0.0112 0.43279 3.50318
17 4NTO 1PW 0.01811 0.4013 3.86473
18 3CH6 NAP 0.0404 0.40803 4.54545
19 3CH6 311 0.0404 0.40803 4.54545
20 4NKT 2KH 0.01615 0.40849 4.98534
21 3A5Z KAA 0.02659 0.40097 5.79268
22 5W0N 2KH 0.02071 0.40074 6.69975
23 3CXO 1N5 0.004897 0.42363 6.74699
24 3CXO 3LR 0.004417 0.42344 6.74699
25 3AHC TPP 0.006169 0.45325 8.17844
26 3AI7 TPP 0.001218 0.47876 10.0372
27 2F7C CCU 0.01436 0.40402 14.5923
28 5EPL 5R0 PHE ALA LEU ELY 5R5 0.01761 0.41743 21.6667
29 1SL4 MAN MAN MAN MAN 0.01245 0.40718 30.3226
Pocket No.: 2; Query (leader) PDB : 4BC5; Ligand: 5FX; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 4bc5.bio3) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3HJ1 UTP 0.01455 0.40286 1.80879
2 5COU ATP 0.00977 0.41054 2.05882
3 5K7K 6RJ 0.02336 0.40762 2.51572
4 4CM9 NAP 0.04345 0.40242 6.94444
5 5KZD RCJ 0.01464 0.40304 11.2628
6 5H5J FAD 0.01143 0.41084 23.7113
7 4MN3 ACE PHE ALA TYR M3L SER NH2 0.01112 0.42012 25
Pocket No.: 3; Query (leader) PDB : 4BC5; Ligand: 5FX; Similar sites found: 3
This union binding pocket(no: 3) in the query (biounit: 4bc5.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4PYW ACE THR THR ALA ILE NH2 0.02994 0.40586 1.9802
2 2P2V CSF 0.0355 0.40066 3.47222
3 3IBH GSH 0.0142 0.41114 12.4464
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