Structure of PDB 2wwf Chain A Binding Site BS01

Receptor Information
>2wwf Chain A (length=211) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMTDDKKKGKFIVFEGLDRSGKSTQSKLLVEYLKNNNVEVKHLYFPNRET
GIGQIISKYLKMENSMSNETIHLLFSANRWEHMNEIKSLLLKGIWVVCDR
YAYSGVAYSSGALNLNKTWCMNPDQGLIKPDVVFYLNVPPNYAQNRSDYG
EEIYEKVETQKKIYETYKHFAHEDYWINIDATRKIEDIHNDIVKEVTKIK
VEPEEFNFLWS
Ligand information
Ligand IDTMP
InChIInChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKeyGYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=O)(O)O
FormulaC10 H15 N2 O8 P
NameTHYMIDINE-5'-PHOSPHATE
ChEMBLCHEMBL394429
DrugBankDB01643
ZINCZINC000001678872
PDB chain2wwf Chain A Residue 211 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wwf Structural Basis for the Efficient Phosphorylation of Aztmp and Dgmp by Plasmodium Falciparum Type I Thymidylate Kinase.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		D17 F44 L59 F74 R78 R99 S103 G104 Y107 Y153
Binding residue
(residue number reindexed from 1)		D18 F45 L60 F75 R79 R100 S104 G105 Y108 Y154
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.4.8: guanylate kinase.
2.7.4.9: dTMP kinase.
Gene Ontology
Molecular Function
GO:0004385 guanylate kinase activity
GO:0004550 nucleoside diphosphate kinase activity
GO:0004798 thymidylate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0050316 T2-induced deoxynucleotide kinase activity
Biological Process
GO:0006177 GMP biosynthetic process
GO:0006227 dUDP biosynthetic process
GO:0006233 dTDP biosynthetic process
GO:0006235 dTTP biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0016310 phosphorylation
GO:0046710 GDP metabolic process
GO:0046940 nucleoside monophosphate phosphorylation
Cellular Component
GO:0005634 nucleus
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:2wwf, PDBe:2wwf, PDBj:2wwf
PDBsum2wwf
PubMed20353400
UniProtQ8I4S1|KTHY_PLAF7 Thymidylate kinase (Gene Name=TMK)

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