Structure of PDB 7zcz Chain B Binding Site BS01

Receptor Information

>7zcz Chain B (length=345) Species: 36329 (Plasmodium falciparum 3D7)

FYINSKYKIDLDKIMTKMKNKSVINIDDVDDEELLAILYTSKQFEKILKN
NEDSKYLENKVFCSVFLEPSTRTRCSFDAAILKLGSKVLNITDMNSTSFY
KGETVEDAFKILSTYVDGIIYRDPSKKNVDIAVSSSSKPIINAGNGTGEH
PTQSLLDFYTIHNYFPFILDRNINKKLNIAFVGDLKNGRTVHSLSKLLSR
YNVSFNFVSCKSLNIPKDIVNTITYNLKKNNFYSDDSIKYFDNLEEGLED
VHIIYMTRIQKERFTDVDEYNQYKNAFILSNKTLENTRDDTKILHPLPRV
NEIKVEVDSNPKSVYFTQAENGLYVRMALLYLIFSSTSSAWSHPQ

Ligand information

• Ligand ID: C2B
• InChI: InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
• InChIKey: YMVFJGSXZNNUDW-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(ccc1CN)Cl
  ACDLabs 10.04: Clc1ccc(cc1)CN
  CACTVS 3.341: NCc1ccc(Cl)cc1
• Formula: C7 H8 Cl N
• Name: 1-(4-CHLOROPHENYL)METHANAMINE
• ChEMBL: CHEMBL13218
• ZINC: ZINC000000157594
• PDB chain: 7zcz Chain B Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7zcz Discovery of Small-Molecule Allosteric Inhibitors of Pf ATC as Antimalarials.
• Resolution: 2.45 Å
• Binding residue (original residue number in PDB): F136 E140 A145 L149 Y152
• Binding residue (residue number reindexed from 1): F99 E103 A108 L112 Y115
• Annotation score: 1

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

External links

• PDB: RCSB:7zcz, PDBe:7zcz, PDBj:7zcz
• PDBsum: 7zcz
• PubMed: 36195578
• UniProt: A0A5K1K910