Structure of PDB 3fi8 Chain A Binding Site BS01

Receptor Information
>3fi8 Chain A (length=339) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKLTDPLYIKKICLEKVHDWSRCNEDDVCVNQILSGLTNQLFEVSIKEDT
AIEYRITRRHVLFRIYPLSEFEVYKTMSKYRIAPLLLNTFDGGRIEEWLY
GDPLSIDDLKNKSILVGIANVLGKFHTLSRKRHLPEHWDKTPCVFKMMDR
WRLAVSNYKNLDKVTLDINKYIQESHKFLKFIKIYTQIENIANDIVFCHN
DLQENNIMNTNKCLRLIDFEYSGYNFLSADIANFFIETTIDYSYNAYPFF
IINKKNYISYESRILFVTTYLSKYLDDSTAADQDIIDQFLEAIEVQALGL
HLIWAFWSIIRGYQTFDFFLYAKERLKMYDEQKQYLMSK
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 chain3fi8 Chain A Residue 1 [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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PDB3fi8 Crystal structure of choline kinase from Plasmodium Falciparum, PF14_0020
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G114 N117 L119 L140 R142 P171 W185 L186 P190 I304 D305
Binding residue
(residue number reindexed from 1)		G36 N39 L41 L62 R64 P84 W98 L99 P103 I217 D218
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.32: choline kinase.
External links