Structure of PDB 4l5b Chain B Binding Site BS01

Receptor Information
>4l5b Chain B (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSLTMEQKNGGN
VLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSV
YSDRYIFASNLYESESMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQA
TPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQE
VPILTLDVNEDFKDKYESLVEKVKEFLSTL
Ligand information
Ligand ID1UX
InChIInChI=1S/C22H29N5O3S2/c1-5-6-17-14(11-31-21-26-18(23)10-19(24)27-21)25-20(32-17)13-7-8-15(29-4)16(9-13)30-12-22(2,3)28/h7-10,28H,5-6,11-12H2,1-4H3,(H4,23,24,26,27)
InChIKeyPWASXBOUTAWHOZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(c(sc1c2cc(OCC(O)(C)C)c(OC)cc2)CCC)CSc3nc(N)cc(n3)N
CACTVS 3.370CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCC(C)(C)O)c3
OpenEye OEToolkits 1.7.6CCCc1c(nc(s1)c2ccc(c(c2)OCC(C)(C)O)OC)CSc3nc(cc(n3)N)N
FormulaC22 H29 N5 O3 S2
Name1-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol
ChEMBLCHEMBL2426573
DrugBank
ZINCZINC000095921210
PDB chain4l5b Chain B Residue 301 [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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PDB4l5b Development of new deoxycytidine kinase inhibitors and noninvasive in vivo evaluation using positron emission tomography.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		E53 V55 L82 Y86 P89 Q97 R128 D133 F137 Y204
Binding residue
(residue number reindexed from 1)		E34 V36 L52 Y56 P59 Q67 R98 D103 F107 Y174
Annotation score1
Binding affinityBindingDB: IC50=1.4nM,Ki=0.800000nM
Enzymatic activity
Catalytic site (original residue number in PDB) E53 R128
Catalytic site (residue number reindexed from 1) E34 R98
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:4l5b, PDBe:4l5b, PDBj:4l5b
PDBsum4l5b
PubMed23947754
UniProtP27707|DCK_HUMAN Deoxycytidine kinase (Gene Name=DCK)

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