Structure of PDB 7zhi Chain A Binding Site BS01

Receptor Information
>7zhi Chain A (length=328) 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
HIIYMTRIQKNAFILSNKTLENTRDDTKILHPLPRVNEIKVEVDSNPKSV
YFTQAENGLYVRMALLYLIFSSTSHPQF
Ligand information
Ligand IDIND
InChIInChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
InChIKeySIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[nH]1ccc2ccccc12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cc[nH]2
ACDLabs 10.04c1cccc2c1ccn2
FormulaC8 H7 N
NameINDOLE
ChEMBLCHEMBL15844
DrugBankDB04532
ZINCZINC000014516984
PDB chain7zhi 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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PDB7zhi Discovery of Small-Molecule Allosteric Inhibitors of Pf ATC as Antimalarials.
Resolution2.946 Å
Binding residue
(original residue number in PDB)		F136 E140 A145
Binding residue
(residue number reindexed from 1)		F98 E102 A107
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:7zhi, PDBe:7zhi, PDBj:7zhi
PDBsum7zhi
PubMed36195578
UniProtA0A5K1K910

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