Structure of PDB 4bc5 Chain A Binding Site BS01

Receptor Information
>4bc5 Chain A (length=524) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRCCLGWDFSTQQVKVVAVDAELNVFYEESVHFDRDLPEFGTQGGVHVHK
DGLTVTSPVLMWVQALDIILEKMKASGFDFSQVLALSGAGQQHGSIYWKA
GAQQALTSLSPDLRLHQQLQDCFSISDCPVWMDSSTTAQCRQLEAAVGGA
QALSCLTGSRAYERFTGNQIAKIYQQNPEAYSHTERISLVSSFAASLFLG
SYSPIDYSDGSGMNLLQIQDKVWSQACLGACAPHLEEKLSPPVPSCSVVG
AISSYYVQRYGFPPGCKVVAFTGDNPASLAGMRLEEGDIAVSLGTSDTLF
LWLQEPMPALEGHIFCNPVDSQHYMALLCFKNGSLMREKIRNESVSRSWS
DFSKALQSTEMGNGGNLGFYFDVMEITPEIIGRHRFNTENHKVAAFPGDV
EVRALIEGQFMAKRIHAEGLGYRVMSKTKILATGGASHNREILQVLADVF
DAPVYVIDTANSACVGSAYRAFHGLAGGTDVPFSEVVKLAPNPRLAATPS
PGASQVYEALLPQYAKLEQRILSQ
Ligand information
Ligand ID5FX
InChIInChI=1S/C5H9FO4/c6-1-3(8)5(10)4(9)2-7/h3,5,7-8,10H,1-2H2/t3-,5+/m1/s1
InChIKeyDZPAPJMTQBXJAM-WUJLRWPWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C(C(C(C(=O)CO)O)O)F
CACTVS 3.385OCC(=O)[CH](O)[CH](O)CF
CACTVS 3.385OCC(=O)[C@@H](O)[C@H](O)CF
ACDLabs 12.01O=C(CO)C(O)C(O)CF
OpenEye OEToolkits 1.9.2C([C@H]([C@@H](C(=O)CO)O)O)F
FormulaC5 H9 F O4
Name5-deoxy-5-fluoro-D-xylulose
ChEMBL
DrugBank
ZINC
PDB chain4bc5 Chain A Residue 1531 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4bc5 Structure and Function of Human Xylulokinase, an Enzyme with Important Roles in Carbohydrate Metabolism
Resolution1.98 Å
Binding residue
(original residue number in PDB)		Q97 Q98 H99 W137 R170 D280 N281
Binding residue
(residue number reindexed from 1)		Q91 Q92 H93 W131 R164 D274 N275
Annotation score3
Binding affinityMOAD: Ki=25uM
PDBbind-CN: -logKd/Ki=4.60,Ki=25uM
Enzymatic activity
Enzyme Commision number 2.7.1.17: xylulokinase.
Gene Ontology
Molecular Function
GO:0004856 D-xylulokinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0005997 xylulose metabolic process
GO:0005998 xylulose catabolic process
GO:0006091 generation of precursor metabolites and energy
GO:0016310 phosphorylation
GO:0019640 D-glucuronate catabolic process to D-xylulose 5-phosphate
GO:0042732 D-xylose metabolic process
GO:0046835 carbohydrate phosphorylation
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4bc5, PDBe:4bc5, PDBj:4bc5
PDBsum4bc5
PubMed23179721
UniProtO75191|XYLB_HUMAN Xylulose kinase (Gene Name=XYLB)

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