Structure of PDB 7zcz Chain A Binding Site BS02

Receptor Information
>7zcz 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 IDC2B
InChIInChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
InChIKeyYMVFJGSXZNNUDW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1CN)Cl
ACDLabs 10.04Clc1ccc(cc1)CN
CACTVS 3.341NCc1ccc(Cl)cc1
FormulaC7 H8 Cl N
Name1-(4-CHLOROPHENYL)METHANAMINE
ChEMBLCHEMBL13218
DrugBank
ZINCZINC000000157594
PDB chain7zcz Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zcz Discovery of Small-Molecule Allosteric Inhibitors of Pf ATC as Antimalarials.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		T108 R109
Binding residue
(residue number reindexed from 1)		T70 R71
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:7zcz, PDBe:7zcz, PDBj:7zcz
PDBsum7zcz
PubMed36195578
UniProtA0A5K1K910

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