Structure of PDB 7zp2 Chain B Binding Site BS01

Receptor Information
>7zp2 Chain B (length=346) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FYINSKYKIDLDKIMTKMKNKSVINIDDVDDEELLAILYTSKQFEKILKN
NEDSKYLENKVFCSVFLEPSTRTRCSFDAAILKLGSKVLNITDMNSTSFY
KGETVEDAFKILSTYVDGIIYRDPSKKNVDIAVSSSSKPIINAGNGTGEH
PTQSLLDFYTIHNYFPFILDRNINKKLNIAFVGDLKNGRTVHSLSKLLSR
YNVSFNFVSCKSLNIPKDIVNTITYNLKKNNFYSDDSIKYFDNLEEGLED
VHIIYMTRIQKERFTDVDEYNQYKNAFILSNKTLENTRDDTKILHPLPRV
NEIKVEVDSNPKSVYFTQAENGLYVRMALLYLIFSSTSSAWSHPQF
Ligand information
Ligand IDEJG
InChIInChI=1S/C24H26N2O3S/c1-24(2,3)29-23(28)26-22-19(16-20(30-22)18-12-8-5-9-13-18)21(27)25-15-14-17-10-6-4-7-11-17/h4-13,16H,14-15H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyRNVBPELOZDZKOV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)Nc1sc(cc1C(=O)NCCc2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)Nc1c(cc(s1)c2ccccc2)C(=O)NCCc3ccccc3
FormulaC24 H26 N2 O3 S
Nametert-butyl N-[5-phenyl-3-(2-phenylethylcarbamoyl)thiophen-2-yl]carbamate;
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1-oxidanyl-hexane-1-sulfonic acid
ChEMBL
DrugBank
ZINC
PDB chain7zp2 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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PDB7zp2 Discovery of Small-Molecule Allosteric Inhibitors of Pf ATC as Antimalarials.
Resolution2.292 Å
Binding residue
(original residue number in PDB)		F136 K138 E140
Binding residue
(residue number reindexed from 1)		F99 K101 E103
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:7zp2, PDBe:7zp2, PDBj:7zp2
PDBsum7zp2
PubMed36195578
UniProtA0A5K1K910

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