Structure of PDB 7zgs Chain A Binding Site BS01

Receptor Information
>7zgs Chain A (length=324) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YINSKYKIDLDKIMTKMKNKSVINIDDVDDEELLAILYTSKQFEKILKNN
EDSKYLENKVFCSVFLEPSTRTRCSFDAAILKLGSKVLNITDMNSTSFYK
GETVEDAFKILSTYVDGIIYRDPSKKNVDIAVSSSSKPIINAGNGTGEHP
TQSLLDFYTIHNYFPFILDRNINKKLNIAFVGDLKNGRTVHSLSKLLSRY
NVSFNFVSCKSLNIPKDIVNTITYNLKKNNFYSDDSIKYFDNLEEGLEDV
HIIYMTNAFILSNKTLENTRDDTKILHPLPRVNEIKVEVDSNPKSVYFTQ
AENGLYVRMALLYLIFSSTSHPQF
Ligand information
Ligand IDPRA
InChIInChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
InChIKeyLYUQWQRTDLVQGA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(CCc1ccccc1)N
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCN
CACTVS 3.385NCCCc1ccccc1
FormulaC9 H13 N
Name3-PHENYLPROPYLAMINE
ChEMBLCHEMBL276864
DrugBankDB04410
ZINCZINC000001561633
PDB chain7zgs Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zgs Discovery of Small-Molecule Allosteric Inhibitors of Pf ATC as Antimalarials.
Resolution2.349 Å
Binding residue
(original residue number in PDB)		F136 K138 E140
Binding residue
(residue number reindexed from 1)		F98 K100 E102
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.3.2: aspartate carbamoyltransferase.
Gene Ontology
Molecular Function
GO:0004070 aspartate carbamoyltransferase activity
GO:0016597 amino acid binding
GO:0016740 transferase activity
GO:0016743 carboxyl- or carbamoyltransferase activity
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0006520 amino acid metabolic process
GO:0044205 'de novo' UMP biosynthetic process
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7zgs, PDBe:7zgs, PDBj:7zgs
PDBsum7zgs
PubMed36195578
UniProtA0A5K1K910

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