Structure of PDB 3t81 Chain B Binding Site BS01

Receptor Information
>3t81 Chain B (length=579) Species: 176299 (Agrobacterium fabrum str. C58) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEPADLNDDTLRARAVAAARGDQRFDVLITGGTLVDVVTGELRPADIGIV
GALIASVHEPASRRDAAQVIDAGGAYVSPGLIDTHMHIESSMITPAAYAA
AVVARGVTTIVWDPHEFGNVHGVDGVRWAAKAIENLPLRAILLAPSCVPS
APGLERGGADFDAAILADLLSWPEIGGIAEIMNMRGVIERDPRMSGIVQA
GLAAEKLVCGHARGLKNADLNAFMAAGVSSDHELVSGEDLMAKLRAGLTI
ELRGSHDHLLPEFVAALNTLGHLPQTVTLCTDDVFPDDLLQGGGLDDVVR
RLVRYGLKPEWALRAATLNAAQRLGRSDLGLIAAGRRADIVVFEDLNGFS
ARHVLASGRAVAEGGRMLVDIPTCDTTVLKGSMKLPLRMANDFLVKSQTI
DRPRFTQWGTEADVKDGFVVPPEGATMISVTHRHGMAEPTTKTGFLTGWG
RWNGAFATTVSHDSHNLTVFGGNAGDMALAANAVIGTGGGMAVASEGKVT
AILPLPLSGLVSDAPLEEVARAFEDLREAVGKVVEWQPPYLVFKACFGAT
LACNIGPHQTDMGIADVLTGKVMESPVIE
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 chain3t81 Chain B Residue 606 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3t81 Crystal Structure of diiron adenine deaminase
Resolution2.63 Å
Binding residue
(original residue number in PDB)		H92 H94 E187 H239 D289
Binding residue
(residue number reindexed from 1)		H85 H87 E180 H232 D282
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.4.2: adenine deaminase.
Gene Ontology
Molecular Function
GO:0000034 adenine deaminase activity
GO:0016787 hydrolase activity
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
Biological Process
GO:0006146 adenine catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3t81, PDBe:3t81, PDBj:3t81
PDBsum3t81
PubMed
UniProtQ7CUX4|ADEC2_AGRFC Adenine deaminase 2 (Gene Name=ade2)

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