Structure of PDB 4r85 Chain F Binding Site BS01

Receptor Information
>4r85 Chain F (length=412) 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
LQREVEHIRYPA
Ligand information
Ligand ID17E
InChIInChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
InChIKeyLRSASMSXMSNRBT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1N=C(N)C(=CN1)C
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CC1=CNC(=O)N=C1N
FormulaC5 H7 N3 O
Name5-methylcytosine;
4-amino-5-methylpyrimidin-2(1H)-one
ChEMBL
DrugBank
ZINCZINC000000394712
PDB chain4r85 Chain F Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4r85 Crystal structure of 5-methylcytosine deaminase from Klebsiella pneumoniae liganded with 5-methylcytosine
Resolution1.802 Å
Binding residue
(original residue number in PDB)		H58 L76 Q151 H209 E212 D308 W314
Binding residue
(residue number reindexed from 1)		H58 L76 Q151 H209 E212 D308 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4r85, PDBe:4r85, PDBj:4r85
PDBsum4r85
PubMed
UniProtA0A0E1CHI1

[Back to BioLiP]