Structure of PDB 7ca1 Chain D Binding Site BS01

Receptor Information
>7ca1 Chain D (length=364) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQEIDLGLTCDMHVHVREGAMCELVTPKIRDGGVSIAYIMPNLQPPITTL
DRVIEYKKTLQKLAPKTTFLMSFYLSKDLTPDLIHEAAQQHAIRGVKCYP
AGVTTNSAAGVDPNDFSAFYPIFKAMQEENLVLNLHGEKPSVHDGDKEPI
HVLNAEEAFLPALKKLHNDFPNLKIILEHCTSESAIKTIEDINKNVKKAT
DVKVAATLTAHHLFLTIDDWAGNPVNFCKPVAKLPNDKKALVKAAVSGKP
YFFFGSDSAPHPVQNKANYEGVCAGVYSQSFAIPYIAQVFEEQNALENLK
GFVSDFGISFYEVKDSEVASSDKAILFKKEQVIPQVISDGKDISIIPFKA
GDKLSWSVRWEPRL
Ligand information
Ligand ID90R
InChIInChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3
InChIKeyVCMMXZQDRFWYSE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2c1c(cccc1O)C(C(C)=C2)=O
OpenEye OEToolkits 2.0.6CC1=CC(=O)c2c(cccc2O)C1=O
CACTVS 3.385CC1=CC(=O)c2c(O)cccc2C1=O
FormulaC11 H8 O3
Name5-hydroxy-2-methylnaphthalene-1,4-dione;
plumbagin
ChEMBLCHEMBL295316
DrugBankDB17048
ZINCZINC000000058187
PDB chain7ca1 Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ca1 Plumbagin, a Natural Product with Potent Anticancer Activities, Binds to and Inhibits Dihydroorotase, a Key Enzyme in Pyrimidine Biosynthesis.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		H16 N43 K98 T105 T106 H137 K230 D258
Binding residue
(residue number reindexed from 1)		H15 N42 K97 T104 T105 H136 K229 D257
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.3: dihydroorotase.
Gene Ontology
Molecular Function
GO:0004151 dihydroorotase activity
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0016812 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides
GO:0046872 metal ion binding
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0019856 pyrimidine nucleobase biosynthetic process
GO:0044205 'de novo' UMP biosynthetic process
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ca1, PDBe:7ca1, PDBj:7ca1
PDBsum7ca1
PubMed34202294
UniProtP20051|PYRC_YEAST Dihydroorotase (Gene Name=URA4)

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