Structure of PDB 1oe0 Chain C Binding Site BS01

Receptor Information
>1oe0 Chain C (length=198) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVN
GVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSAR
YCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAY
ERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADL
Ligand information
Ligand IDTTP
InChIInChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKeyNHVNXKFIZYSCEB-XLPZGREQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
FormulaC10 H17 N2 O14 P3
NameTHYMIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL363559
DrugBankDB02452
ZINCZINC000008215959
PDB chain1oe0 Chain C Residue 300 [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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PDB1oe0 Structural Basis for Feedback Inhibition of the Deoxyribonucleoside Salvage Pathway:Studies of the Drosophila Deoxyribonucleoside Kinase
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I29 G30 S31 G32 K33 T34 W57 Y70 F80 Q81 E104 R105 A110 F114 R167 R169 E172
Binding residue
(residue number reindexed from 1)		I18 G19 S20 G21 K22 T23 W46 Y59 F69 Q70 E93 R94 A99 F103 R156 R158 E161
Annotation score2
Binding affinityMOAD: Ki=5.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) E52 R105
Catalytic site (residue number reindexed from 1) E41 R94
Enzyme Commision number 2.7.1.145: deoxynucleoside kinase.
Gene Ontology
Molecular Function
GO:0004136 deoxyadenosine kinase activity
GO:0004137 deoxycytidine kinase activity
GO:0004138 deoxyguanosine kinase activity
GO:0004797 thymidine kinase activity
GO:0004849 uridine kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0019136 deoxynucleoside kinase activity
GO:0043771 cytidine kinase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006170 dAMP biosynthetic process
GO:0006222 UMP biosynthetic process
GO:0009157 deoxyribonucleoside monophosphate biosynthetic process
GO:0009224 CMP biosynthetic process
GO:0016310 phosphorylation
GO:0043174 nucleoside salvage
GO:0071897 DNA biosynthetic process
GO:1901293 nucleoside phosphate biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1oe0, PDBe:1oe0, PDBj:1oe0
PDBsum1oe0
PubMed12741827
UniProtQ9XZT6|DNK_DROME Deoxynucleoside kinase (Gene Name=dnk)

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