Structure of PDB 2a2z Chain A Binding Site BS01

Receptor Information
>2a2z Chain A (length=222) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTNVLQM
MYEKPERWSFTFQTYACLSRIRAQLASLNGKEKPVLFFERSVYSDRYIFA
SNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHR
IYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDV
NEDFKDKYESLVEKVKEFLSTL
Ligand information
Ligand IDDCZ
InChIInChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
InChIKeyCKTSBUTUHBMZGZ-SHYZEUOFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO)O2
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO)O2
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(=NC2=O)N)CO)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O
ACDLabs 10.04O=C1N=C(N)C=CN1C2OC(C(O)C2)CO
FormulaC9 H13 N3 O4
Name2'-DEOXYCYTIDINE
ChEMBLCHEMBL66115
DrugBankDB02594
ZINCZINC000018286013
PDB chain2a2z Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2a2z Structural basis for the preference of UTP over ATP in human deoxycytidine kinase: illuminating the role of main-chain reorganization.
Resolution3.02 Å
Binding residue
(original residue number in PDB)		E53 W58 L82 Y86 F96 Q97 R128 D133 F137 E197
Binding residue
(residue number reindexed from 1)		E34 W39 L48 Y52 F62 Q63 R90 D95 F99 E159
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E53 R128
Catalytic site (residue number reindexed from 1) E34 R90
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:2a2z, PDBe:2a2z, PDBj:2a2z
PDBsum2a2z
PubMed16401075
UniProtP27707|DCK_HUMAN Deoxycytidine kinase (Gene Name=DCK)

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