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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: 51
This union binding pocket(no: 1) in the query (biounit: 4bc5.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 4KXV TDP DX5 1.11524
2 3WCA FPS 1.64384
3 1ITZ TPP 1.85874
4 2EXK XYS XYS 1.86916
5 1SM4 FAD 2.02703
6 4XQC NAD 2.10526
7 4XQC 13D 2.10526
8 4WOP CTP 2.22222
9 1GZ4 ATP 2.60223
10 5BO9 CSF 2.78638
11 4FFG 0U8 3.04878
12 1GAW FAD 3.18471
13 1QFY NAP 3.24675
14 1QFY FAD 3.24675
15 3MHP FAD 3.37838
16 2E9L BGC 3.41151
17 2E9L OLA 3.41151
18 2E9L PLM 3.41151
19 1FND A2P 3.50318
20 1FND FAD 3.50318
21 4NTO 1PW 3.86473
22 1HKU NAD 3.91061
23 2B1Q TRE 4.5082
24 3CH6 311 4.54545
25 3CH6 NAP 4.54545
26 1SBZ FMN 4.56853
27 4L9Z COA 4.71976
28 4L9Z OXL 4.71976
29 1IIM TTP 4.79452
30 4NKT 2KH 4.98534
31 2RC5 FAD 5.09554
32 3JUQ AJD 5.40541
33 3A5Z KAA 5.79268
34 5W0N 2KH 6.69975
35 3CXO 1N5 6.74699
36 3CXO 3LR 6.74699
37 1OC2 TDX 6.89655
38 1OC2 NAD 6.89655
39 2UYT LRH 6.95297
40 2UYT ADP 6.95297
41 1EWY FAD 7.14286
42 5H68 AGS 7.94118
43 3DJF BC3 8.01394
44 3AHC TPP 8.17844
45 5GZZ GSH 9.17431
46 3AI7 TPP 10.0372
47 3VO1 FAD 10.5096
48 2F7C CCU 14.5923
49 3NCQ ATP 18.4874
50 5EPL 5R0 PHE ALA LEU ELY 5R5 21.6667
51 1SL4 MAN MAN MAN MAN 30.3226
Pocket No.: 2; Query (leader) PDB : 4BC5; Ligand: 5FX; Similar sites found with APoc: 15
This union binding pocket(no: 2) in the query (biounit: 4bc5.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3HJ1 UTP 1.80879
2 1RP7 TZD 1.85874
3 5COU ATP 2.05882
4 5UFC DR2 2.41935
5 3VC3 C6P 4.27509
6 2A8Y MTA 4.44444
7 6DQU GLY ILE ILE ASN THR LEU 6.03774
8 1R9J TPP 6.69145
9 1B09 PC 6.79612
10 4CM9 NAP 6.94444
11 3BJE R1P 7.16332
12 3O9Z AKG 7.37179
13 5KZD RCJ 11.2628
14 5H5J FAD 23.7113
15 4MN3 ACE PHE ALA TYR M3L SER NH2 25
Pocket No.: 3; Query (leader) PDB : 4BC5; Ligand: 5FX; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 4bc5.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 4PYW ACE THR THR ALA ILE NH2 1.9802
2 5HES 032 5.21173
3 2WZG UPG 8.19048
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