Structure of PDB 7q3w Chain A Binding Site BS03

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 804 [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)		D623 T654 K663 W692 H709
Binding residue
(residue number reindexed from 1)		D9 T40 K49 W78 H95
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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