Structure of PDB 4jlj Chain B Binding Site BS01

Receptor Information
>4jlj Chain B (length=233) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRIKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSNELTMEQKN
GGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFE
RSVYSDRYIFASNLYESESMNETEWTIYQDWHDWMNNQFGQSLELDGIIY
LQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDY
LQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL
Ligand information
Ligand ID1NM
InChIInChI=1S/C17H18FN5O2S2/c1-24-12-3-2-10(6-13(12)25-5-4-18)16-21-11(8-26-16)9-27-17-22-14(19)7-15(20)23-17/h2-3,6-8H,4-5,9H2,1H3,(H4,19,20,22,23)
InChIKeyZWMGIFUNVAXYGP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1OCCF)c2nc(cs2)CSc3nc(cc(n3)N)N
CACTVS 3.370COc1ccc(cc1OCCF)c2scc(CSc3nc(N)cc(N)n3)n2
ACDLabs 12.01FCCOc1c(OC)ccc(c1)c2nc(cs2)CSc3nc(N)cc(n3)N
FormulaC17 H18 F N5 O2 S2
Name2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
ChEMBLCHEMBL2426582
DrugBank
ZINCZINC000095921333
PDB chain4jlj Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jlj Structural characterization of new deoxycytidine kinase inhibitors rationalizes the affinity-determining moieties of the molecules.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E53 P89 F96 Q97 D133 F137 S144
Binding residue
(residue number reindexed from 1)		E35 P62 F69 Q70 D106 F110 S117
Annotation score1
Binding affinityMOAD: Ki=726.4nM
BindingDB: IC50=230nM
Enzymatic activity
Catalytic site (original residue number in PDB) E53 R128
Catalytic site (residue number reindexed from 1) E35 R101
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:4jlj, PDBe:4jlj, PDBj:4jlj
PDBsum4jlj
PubMed24419380
UniProtP27707|DCK_HUMAN Deoxycytidine kinase (Gene Name=DCK)

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