Structure of PDB 2c49 Chain A Binding Site BS01

Receptor Information
>2c49 Chain A (length=299) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKMEKITCVGHTALDYIFNVEKFPEPNTSIQIPSARKYYGGAAANTAVGI
KKLGVNSELLSCVGYDFKNSGYERYLKNLDINISKLYYSEEEETPKAWIF
TDKDNNQITFFLWGAAKHYKELNPPNFNTEIVHIATGDPEFNLKCAKKAY
GNNLVSFDPGQDLPQYSKEMLLEIIEHTNFLFMNKHEFERASNLLNFEID
DYLERVDALIVTKGSKGSVIYTKDKKIEIPCIKAGKVIDPTGAGDSYRAG
FLSAYVKGYDLEKCGLIGAATASFVVEAKGCQTNLPTWDKVVERLEKHR
Ligand information
Ligand IDADN
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyOIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
FormulaC10 H13 N5 O4
NameADENOSINE
ChEMBLCHEMBL477
DrugBankDB00640
ZINCZINC000002169830
PDB chain2c49 Chain A Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2c49 Structure of Methanocaldococcus Jannaschii Nucleoside Kinase: An Archaeal Member of the Ribokinase Family.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		D17 G42 G43 N47 A99 T111 F113 Q163 D164 D247
Binding residue
(residue number reindexed from 1)		D15 G40 G41 N45 A97 T109 F111 Q161 D162 D245
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) G244 A245 G246 D247
Catalytic site (residue number reindexed from 1) G242 A243 G244 D245
Enzyme Commision number 2.7.1.213: cytidine kinase.
2.7.1.73: inosine kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0008906 inosine kinase activity
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
GO:0019206 nucleoside kinase activity
GO:0043771 cytidine kinase activity
GO:0106366 guanosine kinase activity
Biological Process
GO:0009165 nucleotide biosynthetic process
GO:0009224 CMP biosynthetic process
GO:0016310 phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2c49, PDBe:2c49, PDBj:2c49
PDBsum2c49
PubMed16929110
UniProtQ57849|NK_METJA Nucleoside kinase (Gene Name=MJ0406)

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