Structure of PDB 2c49 Chain A Binding Site BS02

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 IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain2c49 Chain A Residue 1304 [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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PDB2c49 Structure of Methanocaldococcus Jannaschii Nucleoside Kinase: An Archaeal Member of the Ribokinase Family.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		Q109 N186 T214 G216 G219 C233 T243 A245 A274
Binding residue
(residue number reindexed from 1)		Q107 N184 T212 G214 G217 C231 T241 A243 A272
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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