Structure of PDB 3g77 Chain A Binding Site BS01

Receptor Information
>3g77 Chain A (length=423) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALQTIINARLPGEEGLWQIHLQDGKISAIDAQSGVMPITENSLDAEQGLV
IPPFVEPHIHLDTTQTAGQPNWNQSGTLFEGIERWAERKALLTHDDVKQR
AWQTLKWQIANGIQHVRTHVDVSDATLTALKAMLEVKQEVAPWIDLQIAA
FPQEGILSYPNGEALLEEALRLGADVVGAIPHFEFTREYGVESLHKTFAL
AQKYDRLIDVHCDEIDDEQSRFVETVAALAHHEGMGARVTASHTTAMHSY
NGAYTSRLFRLLKMSGINFVANPLVNIHLQGRFDTYPKRRGITRVKEMLE
SGINVCFGHDDVCGPWYPLGTANMLQVLHMGLHVCQLMGYGQINDGLNLI
THHSARTLNLQDYGIAAGNSANLIILPAENGFDALRRQVPVRYSVRGGKV
IASTQPAQTTVYLEQPEAIDYKR
Ligand information
Ligand IDFE
InChIInChI=1S/Fe/q+3
InChIKeyVTLYFUHAOXGGBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[Fe+3]
FormulaFe
NameFE (III) ION
ChEMBL
DrugBankDB13949
ZINC
PDB chain3g77 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g77 Bacterial cytosine deaminase mutants created by molecular engineering show improved 5-fluorocytosine-mediated cell killing in vitro and in vivo.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H61 H63 H214 D313
Binding residue
(residue number reindexed from 1)		H58 H60 H211 D310
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H61 H63 Q156 H214 E217 D313
Catalytic site (residue number reindexed from 1) H58 H60 Q153 H211 E214 D310
Enzyme Commision number 3.5.4.-
3.5.4.1: cytosine deaminase.
Gene Ontology
Molecular Function
GO:0004131 cytosine deaminase activity
GO:0008198 ferrous iron binding
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
GO:0035888 isoguanine deaminase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0006209 cytosine catabolic process
GO:0019858 cytosine metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3g77, PDBe:3g77, PDBj:3g77
PDBsum3g77
PubMed19487291
UniProtP25524|CODA_ECOLI Cytosine deaminase (Gene Name=codA)

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