Structure of PDB 4zcr Chain A Binding Site BS01

Receptor Information
>4zcr Chain A (length=128) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNVVIYADGVYDMLHLGHMKQLEQAKKLFENTTLIVGVTSDNETKLFKGQ
VVQTLEERTETLKHIRWVDEIISPCPWVVTPEFLEKYKIDYVAHDDDIYA
WLKRAGKFKATQRTEGVSTTDLIVRILK
Ligand information
Ligand IDPC
InChIInChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1
InChIKeyYHHSONZFOIEMCP-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC[N+](C)(C)C
CACTVS 3.341C[N+](C)(C)CCO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCOP(=O)(O)O
FormulaC5 H15 N O4 P
NamePHOSPHOCHOLINE
ChEMBLCHEMBL1235161
DrugBankDB03945
ZINCZINC000001532692
PDB chain4zcr Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zcr Structural determinants of the catalytic mechanism of Plasmodium CCT, a key enzyme of malaria lipid biosynthesis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D623 G624 V625 T654 K663 W692 H709
Binding residue
(residue number reindexed from 1)		D8 G9 V10 T39 K48 W77 H94
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) F662 G664
Catalytic site (residue number reindexed from 1) F47 G49
Enzyme Commision number 2.7.7.15: choline-phosphate cytidylyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004105 choline-phosphate cytidylyltransferase activity
Biological Process
GO:0006657 CDP-choline pathway
GO:0009058 biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4zcr, PDBe:4zcr, PDBj:4zcr
PDBsum4zcr
PubMed30046154
UniProtQ8IEE9

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