Structure of PDB 3fcj Chain A Binding Site BS02

Receptor Information
>3fcj Chain A (length=431) Species: 5507 (Fusarium oxysporum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDFKLSPSQLEARRHAQAFANTVLTKASAEYSTQKDQLSRFQATRPFYRE
AVRHGLIKAQVPIPLGGTMESLVHESIILEELFAVEPATSITIVATALGL
MPVILCDSPSLQEKFLKPFISGEGEPLASLMHSEPNGTANWLQKGGPGLQ
TTARKVGNEWVISGEKLWPSNSGGWDYKGADLACVVCRVSDDPSKPQDPN
VDPATQIAVLLVTRETIANNKKDAYQILGEPELAGHITTSGPHTRFTEFH
VPHENLLCTPGLKAQGLVETAFAMSAALVGAMAIGTARAAFEEALVFAKS
DTRGGSKHIIEHQSVADKLIDCKIRLETSRLLVWKAVTTLEDEALEWKVK
LEMAMQTKIYTTDVAVECVIDAMKAVGMKSYAKDMSFPRLLNEVMCYPLF
NGGNIGLRRRQMQRVMALEDYEPWAATYGSS
Ligand information
Ligand IDNIE
InChIInChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3
InChIKeyMCSAJNNLRCFZED-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)CC
OpenEye OEToolkits 1.5.0CC[N+](=O)[O-]
FormulaC2 H5 N O2
Namenitroethane
ChEMBLCHEMBL15625
DrugBank
ZINCZINC000008637290
PDB chain3fcj Chain A Residue 600 [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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PDB3fcj Differential quantum tunneling contributions in nitroalkane oxidase catalyzed and the uncatalyzed proton transfer reaction.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F401 N402
Binding residue
(residue number reindexed from 1)		F400 N401
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H133 S134 S276 N402 R415
Catalytic site (residue number reindexed from 1) H132 S133 S275 N401 R414
Enzyme Commision number 1.7.3.1: nitroalkane oxidase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003995 acyl-CoA dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660 flavin adenine dinucleotide binding
GO:0052664 nitroalkane oxidase activity
GO:0071949 FAD binding
Biological Process
GO:0033539 fatty acid beta-oxidation using acyl-CoA dehydrogenase
GO:0046359 butyrate catabolic process
GO:0098754 detoxification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3fcj, PDBe:3fcj, PDBj:3fcj
PDBsum3fcj
PubMed19926855
UniProtQ8X1D8|NAO_FUSOX Nitroalkane oxidase

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