Structure of PDB 3mjr Chain B Binding Site BS01

Receptor Information
>3mjr Chain B (length=226) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSNQKNGGNVLQ
MMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSD
RYIFASNLYESESMNETEWTIYQDWHDWMNNQFQSLELDGIIYLQATPET
CLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPIL
TLDVNEDFKDKYESLVEKVKEFLSTL
Ligand information
Ligand IDAC2
InChIInChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)
InChIKeyMKUXAQIIEYXACX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1COCCO)N=C(NC2=O)N
ACDLabs 10.04O=C1c2ncn(c2N=C(N1)N)COCCO
CACTVS 3.341NC1=Nc2n(COCCO)cnc2C(=O)N1
FormulaC8 H11 N5 O3
Name9-HYROXYETHOXYMETHYLGUANINE
ChEMBLCHEMBL184
DrugBankDB00787
ZINCZINC000001530555
PDB chain3mjr Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mjr The Sugar Ring of the Nucleoside Is Required for Productive Substrate Positioning in the Active Site of Human Deoxycytidine Kinase (dCK): Implications for the Development of dCK-Activated Acyclic Guanine Analogues.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E53 V55 F96 Q97 R104 R128 D133 F137
Binding residue
(residue number reindexed from 1)		E34 V36 F63 Q64 R71 R95 D100 F104
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) E53 R128
Catalytic site (residue number reindexed from 1) E34 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:3mjr, PDBe:3mjr, PDBj:3mjr
PDBsum3mjr
PubMed20684612
UniProtP27707|DCK_HUMAN Deoxycytidine kinase (Gene Name=DCK)

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