Structure of PDB 6ns2 Chain A Binding Site BS01

Receptor Information
>6ns2 Chain A (length=634) Species: 229533 (Fusarium graminearum PH-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYEPIFPVKRELDLKKRIYQWSDGTDGYPPHLKVDGNDEANLPADERQSK
PGSARSEGVGQIFDMQETAFVSKIAQAVSFIIPKDIDHENTPYKGPTLAD
VEKFNKAQFPKKAADIMKGRNIGEYDDWYSDARFAQQHFSGVNPSTIETA
SQDKIKEYISEAQKQGLDKVKAILEDGKDILIQDYSYFREATGATNEQIF
QNTVYELKGTTPTGKTTSRYAAASVVIFQLHEDGRLHPLAITLDYKGSLD
NSITIFNRRLSPDDTCDIAEKEDWPWRYAKTVAQTADWARHEVATHLVDT
HMIEEAIIVATNRIIPEGELLYEILSPHWFRTLSLNAAARKLLVPGVIAR
IAGFGPTSPSLDFKGNNAFKLIDWSYKNFNFQDKYIPNDLKKRGFDIKGD
KSGKYKNYPYANDMYLLWGIIRNFVKTVIESQYTSDHVVQKDPYIGGWCK
EIQTNGQIPTFPTITTVEQLIDAVTMCIHTASPQHTAVNYLQDYYYSFVP
AKPPALCTPLPQDLSALQGYTEKDLTAALPIGTEDMKWKDWLLAAQLPEL
LSYKVQQDYNLITYAKSLYNVNKNRTITENTKFNCKTIKKAAADFYSHLK
SAGVEFENYSKGQTAGTVEYPVLQPETTAISILI
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 chain6ns2 Chain A Residue 801 [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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PDB6ns2 An ensemble of lipoxygenase structures reveals novel conformations of the Fe coordination sphere.
Resolution2.79 Å
Binding residue
(original residue number in PDB)		H407 H412 H596 N600 I745
Binding residue
(residue number reindexed from 1)		H296 H301 H485 N489 I634
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:6ns2, PDBe:6ns2, PDBj:6ns2
PDBsum6ns2
PubMed30861228
UniProtI1REW2

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