Structure of PDB 6yxt Chain A Binding Site BS03

Receptor Information
>6yxt Chain A (length=359) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDPLYIKKICLEKVHDWSRCNEDDVCVNQILSGLTNQLFEVSIKEDTAIE
YRITRRHVLFRIYGKDVDALYNPLSEFEVYKTMSKYRIAPLLLNTFDGGR
IEEWLYGDPLSIDDLKNKSILVGIANVLGKFHTLSRKRHLPEHWDKTPCV
FKMMDRWRLAVSNYKNLDKVTLDINKYIQESHKFLKFIKIYTQIENIAND
IVFCHNDLQENNIMNTNKCLRLIDFEYSGYNFLSADIANFFIETTIDYSY
NAYPFFIINKKNYISYESRILFVTTYLSKYLDDSTAASDQDIIDQFLEAI
EVQALGLHLIWAFWSIIRGYQTKSYNEFDFFLYAKERLKMYDEQKQYLMS
KNIIKDYDD
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 chain6yxt Chain A Residue 503 [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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PDB6yxt Crystal Structure of the Apo and the ADP-Bound Form of Choline Kinase from Plasmodium falciparum
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S113 N117 L119 L140 W185 L186 I304 D305
Binding residue
(residue number reindexed from 1)		S32 N36 L38 L59 W104 L105 I223 D224
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.32: choline kinase.
External links