Structure of PDB 4r88 Chain A Binding Site BS01

Receptor Information
>4r88 Chain A (length=411) Species: 1420012 (Klebsiella pneumoniae 30660/NJST258_1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIINARLRRQEALFTLDLQDGIIHRITAQAAMQTADAGAIDAQGRLAIP
PFVEPHIHLDATLTAGEPEWNRSGTLFEGITRWSQRKASITPEDTRQRAL
KTIGMLRDFGVQHVRTHVDVTDPSLAALQALLAVKQEAADLIDLQIVAFP
QEGIESYPNGRELMTRAIEMGADVVGGIPHYENTRDKGVSSVMFLMDLAQ
RYGRLVDVHCDEIDDPQSRFLEVLAEEARVRGMGAQVTASHTCAMGSYDN
AYCSKLFRLLKASGINFISCPTESIHLQGRFDSWPKRRGVTRVAELDRAG
INVCFAQDSIQDPWYPLGNGNILRILDAGLHICHMLGYDDLQRCLDFVTD
NSARALCLGDNYGLAEGRPANLLILDAENDYEAVRRQARVLTSIRHGKVI
LQREVEHIRYP
Ligand information
Ligand ID1LD
InChIInChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
InChIKeyXRECTZIEBJDKEO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=C(C(=NC(=O)N1)N)F
CACTVS 3.370NC1=NC(=O)NC=C1F
ACDLabs 12.01FC1=CNC(=O)N=C1N
FormulaC4 H4 F N3 O
Name5-fluorocytosine;
4-amino-5-fluoropyrimidin-2(1H)-one
ChEMBLCHEMBL1463
DrugBankDB01099
ZINCZINC000000896546
PDB chain4r88 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4r88 Crystal structure of 5-methylcytosine deaminase from Klebsiella pneumoniae liganded with 5-fluorocytosine
Resolution1.952 Å
Binding residue
(original residue number in PDB)		H58 L76 Q151 E212 E273 W314
Binding residue
(residue number reindexed from 1)		H58 L76 Q151 E212 E273 W314
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4r88, PDBe:4r88, PDBj:4r88
PDBsum4r88
PubMed
UniProtA0A0E1CHI1

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