Structure of PDB 4een Chain A Binding Site BS01

Receptor Information
>4een Chain A (length=229) Species: 1299 (Deinococcus radiodurans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAPFDAVLFDLDGVLVESEGIIAQVWQSVLAERGLHLDLTEIAMYFTGQR
FDGVLAYLAQQHDFVPPPDFLDVLETRFNAAMTGVTAIEGAAETLRALRA
AGVPFAIGSNSERGRLHLKLRVAGLTELAGEHIYDPSWVGGRGKPHPDLY
TFAAQQLGILPERCVVIEDSVTGGAAGLAAGATLWGLLVPGHPHPDGAAA
LSRLGAARVLTSHAELRAALAEAGLLTPA
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain4een Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4een Crystal structure of HAD HYDROLASE DR_1622 Deinococcus radiodurans R1 (TARGET EFI-501256)
Resolution1.65 Å
Binding residue
(original residue number in PDB)		D12 D14 D171
Binding residue
(residue number reindexed from 1)		D10 D12 D169
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D12 D14 V18 S20 M46 Y47 T49 S111 N112 K146 E170 D171
Catalytic site (residue number reindexed from 1) D10 D12 V16 S18 M44 Y45 T47 S109 N110 K144 E168 D169
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4een, PDBe:4een, PDBj:4een
PDBsum4een
PubMed
UniProtQ9RTX8

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