Structure of PDB 3emr Chain A Binding Site BS01

Receptor Information
>3emr Chain A (length=279) Species: 61016 (Virgibacillus salexigens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEDLYPSRQNNQPKILKRKDPVIYTDRSKDNQAPITKEQLDSYEKNGFLQ
IKNFFSEDEVIDMQKAIFELQDSIKDVASDKVIREPESNDIRSIFHVHQD
DNYFQDVANDKRILDIVRHLLGSDVYVHQSRINYKPGFKGKEFDWHSDFE
TWHVEDGMPRMRAISVSIALSDNYSFNGPLMLIPGSHNYFVSCVGVPDEE
SLRELTRIGGGISVPTGKAGSVTLFESNTMHGSTSNITPYPRNNLFMVYN
SVKNRLVEPFSGGEKRPEYIAVREKQPVY
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 chain3emr Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3emr Synthesis of 5-hydroxyectoine from ectoine: crystal structure of the non-heme iron(II) and 2-oxoglutarate-dependent dioxygenase EctD
Resolution1.85 Å
Binding residue
(original residue number in PDB)
H146 D148 H248
Binding residue
(residue number reindexed from 1)
H146 D148 H231
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.11.55: ectoine hydroxylase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0016706 2-oxoglutarate-dependent dioxygenase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0042400 ectoine catabolic process

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Molecular Function

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Biological Process
External links
PDB RCSB:3emr, PDBe:3emr, PDBj:3emr
PDBsum3emr
PubMed20498719
UniProtQ2TDY4|ECTD_VIRSA Ectoine dioxygenase (Gene Name=ectD)

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