Structure of PDB 3tlx Chain B Binding Site BS01

Receptor Information
>3tlx Chain B (length=240) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENLENFSTIDLLNELKRRYACLSKPDGRYIFLGAPGSGKGTQSLNLKKSH
CYCHLSTGDLLREAAEKKTELGLKIKNIINEGKLVDDQMVLSLVDEKLKT
PQCKKGFILDGYPRNVKQAEDLNKLLQKNQTKLDGVFYFNVPDEVLVNRI
SGRLIHKPSGRIYHKIFNPPKVPFRDDVTNEPLIQREDDNEDVLKKRLTV
FKSETSPLISYYKNKNLLINLDATQPANDLEKKISQHIDG
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 chain3tlx Chain B Residue 243 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tlx Crystal Structure of PF10_0086, adenylate kinase from plasmodium falciparum
Resolution2.75 Å
Binding residue
(original residue number in PDB)		P37 G38 G40 K41 G42 T43 R151 R155 I164 Y165 H166 F169 Q227 P228 A229
Binding residue
(residue number reindexed from 1)		P35 G36 G38 K39 G40 T41 R149 R153 I162 Y163 H164 F167 Q225 P226 A227
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K41 R116 R155 R188 R199
Catalytic site (residue number reindexed from 1) K39 R114 R153 R186 R197
Enzyme Commision number 2.7.4.3: adenylate kinase.
Gene Ontology
Molecular Function
GO:0004017 adenylate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016776 phosphotransferase activity, phosphate group as acceptor
GO:0019205 nucleobase-containing compound kinase activity
Biological Process
GO:0006091 generation of precursor metabolites and energy
GO:0006139 nucleobase-containing compound metabolic process
GO:0016310 phosphorylation
GO:0046940 nucleoside monophosphate phosphorylation
Cellular Component
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:3tlx, PDBe:3tlx, PDBj:3tlx
PDBsum3tlx
PubMed
UniProtQ8IJV6|KAD1_PLAF7 Adenylate kinase 1 (Gene Name=AK1)

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