Structure of PDB 4r88 Chain C Binding Site BS02

Receptor Information

>4r88 Chain C (length=411) Species: 1420012 (Klebsiella pneumoniae 30660/NJST258_1)

MKIINARLRRQEALFTLDLQDGIIHRITAQAAMQTADAGAIDAQGRLAIP
PFVEPHIHLDATLTAGEPEWNRSGTLFEGITRWSQRKASITPEDTRQRAL
KTIGMLRDFGVQHVRTHVDVTDPSLAALQALLAVKQEAADLIDLQIVAFP
QEGIESYPNGRELMTRAIEMGADVVGGIPHYENTRDKGVSSVMFLMDLAQ
RYGRLVDVHCDEIDDPQSRFLEVLAEEARVRGMGAQVTASHTCAMGSYDN
AYCSKLFRLLKASGINFISCPTESIHLQGRFDSWPKRRGVTRVAELDRAG
INVCFAQDSIQDPWYPLGNGNILRILDAGLHICHMLGYDDLQRCLDFVTD
NSARALCLGDNYGLAEGRPANLLILDAENDYEAVRRQARVLTSIRHGKVI
LQREVEHIRYP

Ligand information

• Ligand ID: FE2
• InChI: InChI=1S/Fe/q+2
• InChIKey: CWYNVVGOOAEACU-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Fe+2]
  CACTVS 3.341: [Fe++]
• Formula: Fe
• Name: FE (II) ION
• DrugBank: DB14510
• PDB chain: 4r88 Chain C Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4r88 Crystal structure of 5-methylcytosine deaminase from Klebsiella pneumoniae liganded with 5-fluorocytosine
• Resolution: 1.952 Å
• Binding residue (original residue number in PDB): H56 H58 H209 H241 D308
• Binding residue (residue number reindexed from 1): H56 H58 H209 H241 D308
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H56 H58 Q151 H209 E212 D308
• Catalytic site (residue number reindexed from 1): H56 H58 Q151 H209 E212 D308
• Enzyme Commision number: 3.5.4.1: cytosine deaminase.

Gene Ontology

Molecular Function

• GO:0004131 cytosine deaminase activity
• GO:0016787 hydrolase activity
• GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
• GO:0035888 isoguanine deaminase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006209 cytosine catabolic process

External links

• PDB: RCSB:4r88, PDBe:4r88, PDBj:4r88
• PDBsum: 4r88
• UniProt: A0A0E1CHI1