Structure of PDB 4jln Chain A Binding Site BS01

Receptor Information
>4jln Chain A (length=232) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSNELTMEQKNG
GNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFER
SVYSDRYIFASNLYESESMNETEWTIYQDWHDWMNNQFGQSLELDGIIYL
QATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYL
QEVPILTLDVNEDFKDKYESLVEKVKEFLSTL
Ligand information
Ligand ID18V
InChIInChI=1S/C20H24FN5O2S2/c1-3-4-16-13(11-29-20-25-17(22)10-18(23)26-20)24-19(30-16)12-5-6-14(27-2)15(9-12)28-8-7-21/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H4,22,23,25,26)
InChIKeyFZFMUZLLFBZGTQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3
OpenEye OEToolkits 1.7.6CCCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N
ACDLabs 12.01FCCOc1c(OC)ccc(c1)c2nc(c(s2)CCC)CSc3nc(N)cc(n3)N
FormulaC20 H24 F N5 O2 S2
Name2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
ChEMBLCHEMBL2426558
DrugBank
ZINCZINC000095921211
PDB chain4jln Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jln Structural characterization of new deoxycytidine kinase inhibitors rationalizes the affinity-determining moieties of the molecules.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		E53 V55 L82 Y86 P89 F96 Q97 D133 F137 Y204
Binding residue
(residue number reindexed from 1)		E34 V36 L54 Y58 P61 F68 Q69 D105 F109 Y176
Annotation score1
Binding affinityMOAD: Ki=1.5nM
PDBbind-CN: -logKd/Ki=7.78,IC50=16.7nM
BindingDB: Ki=1.5nM,IC50=3.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) E53 R128
Catalytic site (residue number reindexed from 1) E34 R100
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:4jln, PDBe:4jln, PDBj:4jln
PDBsum4jln
PubMed24419380
UniProtP27707|DCK_HUMAN Deoxycytidine kinase (Gene Name=DCK)

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