Structure of PDB 2wwi Chain B Binding Site BS03

Receptor Information
>2wwi Chain B (length=197) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDKKKGKFIVFEGLDRSGKSTQSKLLVEYLKNNNVEVKHLYFPNRETGIG
QIISKYLKMENSMSNETIHLLFSANRWEHMNEIKSLLLKGIWVVCDRYAY
SGVAYSSGALNLNKTWCMNPDQGLIKPDVVFYLNVPPNYAEEIYEKVETQ
KKIYETYKHFAHEDYWINIDATRKIEDIHNDIVKEVTVEPEEFNFLW
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain2wwi Chain B Residue 212 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wwi Structural Basis for the Efficient Phosphorylation of Aztmp and Dgmp by Plasmodium Falciparum Type I Thymidylate Kinase.
Resolution2.99 Å
Binding residue
(original residue number in PDB)		R18 S19 G20 K21 S22 T23 I184
Binding residue
(residue number reindexed from 1)		R16 S17 G18 K19 S20 T21 I175
Annotation score5
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:2wwi, PDBe:2wwi, PDBj:2wwi
PDBsum2wwi
PubMed20353400
UniProtQ8I4S1|KTHY_PLAF7 Thymidylate kinase (Gene Name=TMK)

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