Structure of PDB 4bc2 Chain C Binding Site BS01
Receptor Information
>4bc2 Chain C (length=527) Species:
9606
(Homo sapiens) [
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PRRCCLGWDFSTQQVKVVAVDAELNVFYEESVHFDRDLPEFGTQGGVHVH
KDGLTVTSPVLMWVQALDIILEKMKASGFDFSQVLALSGAGQQHGSIYWK
AGAQQALTSLSPDLRLHQQLQDCFSISDCPVWMDSSTTAQCRQLEAAVGG
AQALSCLTGSRAYERFTGNQIAKIYQQNPEAYSHTERISLVSSFAASLFL
GSYSPIDYSDGSGMNLLQIQDKVWSQACLGACAPHLEEKLSPPVPSCSVV
GAISSYYVQRYGFPPGCKVVAFTGDNPASLAGMRLEEGDIAVSLGTSDTL
FLWLQEPMPALEGHIFCNPVDSQHYMALLCFKNGSLMREKIRNESVSRSW
SDFSKALQSTEMGNGGNLGFYFDVMEITPEIIGRHRFNTENHKVAAFPGD
VEVRALIEGQFMAKRIHAEGLGYRVMSKTKILATGGASHNREILQVLADV
FDAPVYVIDTANSACVGSAYRAFHGLAGGTDVPFSEVVKLAPNPRLAATP
SPGASQVYEALLPQYAKLEQRILSQTR
Ligand information
Ligand ID
ADP
InChI
InChI=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
InChIKey
XTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Formula
C10 H15 N5 O10 P2
Name
ADENOSINE-5'-DIPHOSPHATE
ChEMBL
CHEMBL14830
DrugBank
DB16833
ZINC
ZINC000012360703
PDB chain
4bc2 Chain C Residue 1533 [
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Receptor-Ligand Complex Structure
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PDB
4bc2
Structure and Function of Human Xylulokinase, an Enzyme with Important Roles in Carbohydrate Metabolism
Resolution
1.97 Å
Binding residue
(original residue number in PDB)
W355 G441 N445
Binding residue
(residue number reindexed from 1)
W350 G436 N440
Annotation score
5
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:4bc2
,
PDBe:4bc2
,
PDBj:4bc2
PDBsum
4bc2
PubMed
23179721
UniProt
O75191
|XYLB_HUMAN Xylulose kinase (Gene Name=XYLB)
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