Structure of PDB 2zi7 Chain A Binding Site BS01

Receptor Information
>2zi7 Chain A (length=218) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSNVQSTGGNVLQ
MMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSD
RYIFASNLYESESMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPE
TCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLVPILTLDVNEDF
KDKYESLVEKVKEFLSTL
Ligand information
Ligand IDGNG
InChIInChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
InChIKeyYKBGVTZYEHREMT-KVQBGUIXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1C3CC(C(O3)CO)O)NC(=NC2=O)N
ACDLabs 10.04O=C3N=C(N)Nc1c3ncn1C2OC(C(O)C2)CO
CACTVS 3.341NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH](CO)O3)c2N1
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)NC(=NC2=O)N
CACTVS 3.341NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2N1
FormulaC10 H13 N5 O4
Name2'-DEOXY-GUANOSINE
ChEMBLCHEMBL68908
DrugBank
ZINCZINC000000404256
PDB chain2zi7 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zi7 Elucidation of different binding modes of purine nucleosides to human deoxycytidine kinase
Resolution1.97 Å
Binding residue
(original residue number in PDB)		I30 E53 W58 Y86 F96 Q97 R104 R128 F137 E197
Binding residue
(residue number reindexed from 1)		I10 E33 W38 Y53 F63 Q64 R71 R95 F104 E164
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E53 R128
Catalytic site (residue number reindexed from 1) E33 R95
Enzyme Commision number 2.7.1.113: deoxyguanosine kinase.
2.7.1.74: deoxycytidine kinase.
2.7.1.76: deoxyadenosine kinase.
Gene Ontology
Molecular Function
GO:0004136 deoxyadenosine kinase activity
GO:0004137 deoxycytidine kinase activity
GO:0004138 deoxyguanosine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0019136 deoxynucleoside kinase activity
GO:0042803 protein homodimerization activity
GO:0043771 cytidine kinase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006220 pyrimidine nucleotide metabolic process
GO:0009224 CMP biosynthetic process
GO:0016310 phosphorylation
GO:0106383 dAMP salvage
GO:1901135 carbohydrate derivative metabolic process
GO:1901293 nucleoside phosphate biosynthetic process
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2zi7, PDBe:2zi7, PDBj:2zi7
PDBsum2zi7
PubMed18570408
UniProtP27707|DCK_HUMAN Deoxycytidine kinase (Gene Name=DCK)

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