Structure of PDB 4f8y Chain A Binding Site BS02

Receptor Information
>4f8y Chain A (length=196) Species: 1309 (Streptococcus mutans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKILIVYTHPNPTSFNAEILKQVQTNLSKEHTVSTLDLYAEHFDPVLQFN
ETHKRRDLAKVAEMEKYRDLVTWADHLIFIFPIWWSGMPAILKGFIDRVF
VADFAYSYKKVGLEGHLQGKSAWIITTHNTPSFAMPFVQDYGKVLKKQIL
KPCAISPVKLTELTSIEKISDDERQKLLHKVAQITRNILEHHHHHH
Ligand information
Ligand IDVK3
InChIInChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
InChIKeyMJVAVZPDRWSRRC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC1=CC(=O)c2ccccc2C1=O
ACDLabs 10.04O=C2c1c(cccc1)C(=O)C(=C2)C
FormulaC11 H8 O2
NameMENADIONE;
VITAMIN K3;
2-METHYL-1,4-NAPHTHALENEDIONE
ChEMBLCHEMBL590
DrugBankDB00170
ZINCZINC000000001677
PDB chain4f8y Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4f8y Complex structure of NADPH:quinone oxidoreductase with menadione in Streptococcus mutans
Resolution1.796 Å
Binding residue
(original residue number in PDB)		Y106 Y108 L113
Binding residue
(residue number reindexed from 1)		Y106 Y108 L113
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N129 M135 Y141
Catalytic site (residue number reindexed from 1) N129 M135 Y141
Enzyme Commision number 1.6.5.2: NAD(P)H dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0016491 oxidoreductase activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:4f8y, PDBe:4f8y, PDBj:4f8y
PDBsum4f8y
PubMed
UniProtQ8DTD1

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