Structure of PDB 7q2k Chain A Binding Site BS01

Receptor Information
>7q2k Chain A (length=133) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKNVVIYADGVYDMLHLGHMKQLEQAKKLFENTTLIVGVTSDNETKLFKG
QVVQTLEERTETLKHIRWVDEIISPCPWVVTPEFLEKYKIDYVAHDDIYA
WLKRAGKFKATQRTEGVSTTDLIVRILKNYEDY
Ligand information
Ligand IDBAQ
InChIInChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
InChIKeyHNJBEVLQSNELDL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C1CCCN1
ACDLabs 12.01O=C1NCCC1
OpenEye OEToolkits 1.7.6C1CC(=O)NC1
FormulaC4 H7 N O
Namepyrrolidin-2-one
ChEMBLCHEMBL276849
DrugBank
ZINCZINC000014684428
PDB chain7q2k 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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PDB7q2k Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		D623 T654 W692
Binding residue
(residue number reindexed from 1)		D9 T40 W78
Annotation score1
Enzymatic activity
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:7q2k, PDBe:7q2k, PDBj:7q2k
PDBsum7q2k
PubMed
UniProtQ8IEE9

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