Structure of PDB 6ns4 Chain A Binding Site BS01

Receptor Information
>6ns4 Chain A (length=685) Species: 229533 (Fusarium graminearum PH-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVPPRSKLDSILSSGLEHNIDHDPLEVWDKGVFLNELLKQGIALSTNENG
TLDGELVADEGLKKGSYKGTRLALTEIYSILEDAAVSHFDKRGYEPIFPV
KRELDLKKRIYQWSDGTDGYPPHLKVDQIFDMQSKIAQAVSFIIPKDIDH
ENTPYKGPTLADVEKFNKAQFPKTADIMKGRNIGEYDDWYSDARFAQQHF
SGVNPSTIETASQDKIKEYISEAQKQGLDKVKAILEDGKDILIQDYSYFR
EATGATNEQIFQNTVYELKGTTPTGKTTSRYAAASVVIFQLHEDGRLHPL
AITLDYKGSLDNSITIFNRRLSPDDTCDIAEKEDWPWRYAKTVAQTADWA
RHEVATHLVDTHMIEEAIIVATNRIIPEGELLYEILSPHWFRTLSLNAAA
RKLLVPGVIARIAGFGPTSPSLDFKGNNAFKLIDWSYKNFNFQDKYIPND
LKKRGFDIKGDKSGKYKNYPYANDMYLLWGIIRNFVKTVIESQYTSDHVV
QKDPYIGGWCKEIQTNGQIPTFPTITTVEQLIDAVTMCIHTASPQHTAVN
YLQDYYYSFVPAKPPALCTPLPQDLSALQGYTEKDLTAALPIGTEDMKWK
DWLLAAQLPELLSYDYNLITYAKSLYNVNKNRTITENTKFNCKTIKKAAA
DFYSHLKSAGVEFENYSKGQTAGTVEYPVLQPETT
Ligand information
Ligand IDFE2
InChIInChI=1S/Fe/q+2
InChIKeyCWYNVVGOOAEACU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Fe+2]
CACTVS 3.341[Fe++]
FormulaFe
NameFE (II) ION
ChEMBL
DrugBankDB14510
ZINC
PDB chain6ns4 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ns4 An ensemble of lipoxygenase structures reveals novel conformations of the Fe coordination sphere.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H407 H412 H596 N600
Binding residue
(residue number reindexed from 1)		H357 H362 H546 N550
Annotation score1
Enzymatic activity
Enzyme Commision number 1.13.11.45: linoleate 11-lipoxygenase.
Gene Ontology
Molecular Function
GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0046872 metal ion binding
GO:0050584 linoleate 11-lipoxygenase activity
GO:0051213 dioxygenase activity
Biological Process
GO:0034440 lipid oxidation
GO:0043651 linoleic acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ns4, PDBe:6ns4, PDBj:6ns4
PDBsum6ns4
PubMed30861228
UniProtI1REW2

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