Structure of PDB 7q2m Chain A Binding Site BS01

Receptor Information
>7q2m Chain A (length=130) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKNVVIYADGVYDMLHLGHMKQLEQAKKLFENTTLIVGVTSDNETKLFKG
QVVQTLEERTETLKHIRWVDEIISPCPWVVTPEFLEKYKIDYVAHDDIYA
WLKRAGKFKATQRTEGVSTTDLIVRILKNY
Ligand information
Ligand ID8PN
InChIInChI=1S/C4H7N/c1-3-4(2)5/h1,4H,5H2,2H3/t4-/m0/s1
InChIKeyZZRMYOZQUCUWFT-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C#C)N
OpenEye OEToolkits 2.0.7C[C@@H](C#C)N
CACTVS 3.385C[CH](N)C#C
CACTVS 3.385C[C@H](N)C#C
FormulaC4 H7 N
Name(2S)-but-3-yn-2-amine;
2-Aminobutin
ChEMBL
DrugBank
ZINCZINC000038462343
PDB chain7q2m 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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PDB7q2m Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		T669 L670 E671
Binding residue
(residue number reindexed from 1)		T55 L56 E57
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:7q2m, PDBe:7q2m, PDBj:7q2m
PDBsum7q2m
PubMed
UniProtQ8IEE9

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