Structure of PDB 2vqs Chain B Binding Site BS01

Receptor Information
>2vqs Chain B (length=188) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVN
GVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSAR
YCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAY
ERIRQRCVPLKYLQELHELHEDWLIHPQSCKVLVLDAD
Ligand information
Ligand IDBVD
InChIInChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1
InChIKeyODZBBRURCPAEIQ-PIXDULNESA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(\C=C\Br)C(=O)NC2=O
CACTVS 3.341OC[CH]1O[CH](C[CH]1O)N2C=C(C=CBr)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=C(C(=O)NC2=O)C=CBr)CO)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)\C=C\Br)CO)O
ACDLabs 10.04Br[C@H]=CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)CO
FormulaC11 H13 Br N2 O5
Name5-BROMOVINYLDEOXYURIDINE
ChEMBLCHEMBL31634
DrugBankDB03312
ZINCZINC000003653378
PDB chain2vqs Chain B Residue 1210 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vqs Structural Studies of Nucleoside Analog and Feedback Inhibitor Binding to Drosophila Melanogaster Multisubstrate Deoxyribonucleoside Kinase.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		E52 W57 F80 Q81 V84 R105 A110 F114
Binding residue
(residue number reindexed from 1)		E41 W46 F69 Q70 V73 R94 A99 F103
Annotation score1
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:2vqs, PDBe:2vqs, PDBj:2vqs
PDBsum2vqs
PubMed18384378
UniProtQ9XZT6|DNK_DROME Deoxynucleoside kinase (Gene Name=dnk)

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