Structure of PDB 3n1y Chain A Binding Site BS01

Receptor Information
>3n1y Chain A (length=491) Species: 320855 (Pseudomonas sp. OX1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMLKREDWYDLTRTTNWTPKYVTENELFPEEMSGARGISMEAWEKYDEPY
KITYPEYVSIQREKDSGAYSIKAALERDGFVDRADPGWVSTMQLHFGAIA
LEEYAASTAEARMARFAKAPGNRNMATFGMMDENRHGQIQLYFPYANVKR
SRKWDWAHKAIHTNEWAAIAARSFFDDMMMTRDSVAVSIMLTFAFETGFG
NMQFLGLAADAAEAGDHTFASLISSIQTDESRHAQQGGPSLKILVENGKK
DEAQQMVDVAIWRSWKLFSVLTGPIMDYYTPLESRNQSFKEFMLEWIVAQ
FERQLLDLGLDKPWYWDQFMQDLDETHHGMHLGVWYWRPTVWWDPAAGVS
PEEREWLEEKYPGWNDTWGQCWDVITDNLVNGKPELTVPETLPTICNMCN
LPIAHTPGNKWNVKDYQLEYEGRLYHFGSEADRWCFQIDPERYENHTNLV
DRFLKGEIQPADLAGALMYMSLEPGVMGDDAHDYEWVKAYQ
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 chain3n1y Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3n1y Active Site Threonine Facilitates Proton Transfer during Dioxygen Activation at the Diiron Center of Toluene/o-Xylene Monooxygenase Hydroxylase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E104 E134 H137
Binding residue
(residue number reindexed from 1)		E103 E133 H136
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) E104 E134 H137 E197 E231 H234
Catalytic site (residue number reindexed from 1) E103 E133 H136 E196 E230 H233
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3n1y, PDBe:3n1y, PDBj:3n1y
PDBsum3n1y
PubMed20839885
UniProtQ6IV66

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