Structure of PDB 4bc2 Chain B Binding Site BS01

Receptor Information
>4bc2 Chain B (length=527) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRRCCLGWDFSTQQVKVVAVDAELNVFYEESVHFDRDLPEFGTQGGVHVH
KDGLTVTSPVLMWVQALDIILEKMKASGFDFSQVLALSGAGQQHGSIYWK
AGAQQALTSLSPDLRLHQQLQDCFSISDCPVWMDSSTTAQCRQLEAAVGG
AQALSCLTGSRAYERFTGNQIAKIYQQNPEAYSHTERISLVSSFAASLFL
GSYSPIDYSDGSGMNLLQIQDKVWSQACLGACAPHLEEKLSPPVPSCSVV
GAISSYYVQRYGFPPGCKVVAFTGDNPASLAGMRLEEGDIAVSLGTSDTL
FLWLQEPMPALEGHIFCNPVDSQHYMALLCFKNGSLMREKIRNESVSRSW
SDFSKALQSTEMGNGGNLGFYFDVMEITPEIIGRHRFNTENHKVAAFPGD
VEVRALIEGQFMAKRIHAEGLGYRVMSKTKILATGGASHNREILQVLADV
FDAPVYVIDTANSACVGSAYRAFHGLAGGTDVPFSEVVKLAPNPRLAATP
SPGASQVYEALLPQYAKLEQRILSQTR
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4bc2 Chain B Residue 1533 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bc2 Structure and Function of Human Xylulokinase, an Enzyme with Important Roles in Carbohydrate Metabolism
Resolution1.97 Å
Binding residue
(original residue number in PDB)		W355 G441 A442 N445
Binding residue
(residue number reindexed from 1)		W350 G436 A437 N440
Annotation score5
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4bc2, PDBe:4bc2, PDBj:4bc2
PDBsum4bc2
PubMed23179721
UniProtO75191|XYLB_HUMAN Xylulose kinase (Gene Name=XYLB)

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