Structure of PDB 3t81 Chain B Binding Site BS02

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 607 [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)		H122 E123 H477 D478
Binding residue
(residue number reindexed from 1)		H115 E116 H462 D463
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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