Structure of PDB 4jlk Chain A Binding Site BS02

Receptor Information
>4jlk Chain A (length=229) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSNLTMEQKNGG
NVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERS
VYSDRYIFASNLYESESMNETEWTIYQDWHDWMNNGQSLELDGIIYLQAT
PETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEV
PILTLDVNEDFKDKYESLVEKVKEFLSTL
Ligand information
Ligand ID1NO
InChIInChI=1S/C18H20FN5O2S2/c1-10-12(9-27-18-23-15(20)8-16(21)24-18)22-17(28-10)11-3-4-13(25-2)14(7-11)26-6-5-19/h3-4,7-8H,5-6,9H2,1-2H3,(H4,20,21,23,24)
InChIKeyKKVXVGPJAGIJNR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N
CACTVS 3.370COc1ccc(cc1OCCF)c2sc(C)c(CSc3nc(N)cc(N)n3)n2
ACDLabs 12.01FCCOc1c(OC)ccc(c1)c2nc(c(s2)C)CSc3nc(N)cc(n3)N
FormulaC18 H20 F N5 O2 S2
Name2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
ChEMBLCHEMBL2426588
DrugBank
ZINCZINC000096283870
PDB chain4jlk Chain A Residue 402 [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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PDB4jlk Development of new deoxycytidine kinase inhibitors and noninvasive in vivo evaluation using positron emission tomography.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		E53 V55 P89 F96 Q97 D133 F137 L141 S144 Y204
Binding residue
(residue number reindexed from 1)		E34 V36 P60 F67 Q68 D104 F108 L112 S115 Y173
Annotation score1
Binding affinityBindingDB: IC50=18nM,Ki=9.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) E53 R128
Catalytic site (residue number reindexed from 1) E34 R99
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:4jlk, PDBe:4jlk, PDBj:4jlk
PDBsum4jlk
PubMed23947754
UniProtP27707|DCK_HUMAN Deoxycytidine kinase (Gene Name=DCK)

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