Structure of PDB 7q3w Chain A Binding Site BS01

Receptor Information
>7q3w 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 ID8R1
InChIInChI=1S/C4H10N2O/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H2,6,7)/t3-/m1/s1
InChIKeyHNNJFUDLLWOVKZ-GSVOUGTGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@H](C(=O)N)N
OpenEye OEToolkits 2.0.7CCC(C(=O)N)N
CACTVS 3.385CC[CH](N)C(N)=O
CACTVS 3.385CC[C@@H](N)C(N)=O
FormulaC4 H10 N2 O
Name(R)-2-Aminobutanamide;
(2R)-2-azanylbutanamide
ChEMBL
DrugBank
ZINCZINC000071621754
PDB chain7q3w Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7q3w Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		F644 E645
Binding residue
(residue number reindexed from 1)		F30 E31
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7q3w, PDBe:7q3w, PDBj:7q3w
PDBsum7q3w
PubMed
UniProtQ8IEE9

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