Structure of PDB 2zia Chain A Binding Site BS02

Receptor Information
>2zia Chain A (length=220) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSNVGGNVLQMM
YEKPERWSFTFQTYACLSRIRAQLASLNAEKPVLFFERSVYSDRYIFASN
LYESESMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIY
LRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNE
DFKDKYESLVEKVKEFLSTL
Ligand information
Ligand IDCL9
InChIInChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1
InChIKeyPTOAARAWEBMLNO-KVQBGUIXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1nc(Cl)nc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3
CACTVS 3.341Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3
ACDLabs 10.04Clc1nc(c2ncn(c2n1)C3OC(C(O)C3)CO)N
OpenEye OEToolkits 1.5.0c1nc2c(nc(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)Cl)N
OpenEye OEToolkits 1.5.0c1nc2c(nc(nc2n1C3CC(C(O3)CO)O)Cl)N
FormulaC10 H12 Cl N5 O3
Name2-chloro-2'-deoxyadenosine
ChEMBLCHEMBL1619
DrugBankDB00242
ZINCZINC000003798064
PDB chain2zia Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zia Elucidation of different binding modes of purine nucleosides to human deoxycytidine kinase
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I30 E53 W58 M85 Y86 F96 Q97 R128 D133 F137 E197
Binding residue
(residue number reindexed from 1)		I11 E34 W39 M50 Y51 F61 Q62 R88 D93 F97 E157
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) E53 R128
Catalytic site (residue number reindexed from 1) E34 R88
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:2zia, PDBe:2zia, PDBj:2zia
PDBsum2zia
PubMed18570408
UniProtP27707|DCK_HUMAN Deoxycytidine kinase (Gene Name=DCK)

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