Structure of PDB 2gh5 Chain A Binding Site BS01

Receptor Information
>2gh5 Chain A (length=461) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VASYDYLVIGGGSGGLASARRAAELGARAAVVESHKLGGTCVNVGCVPKK
VMWNTAVHSEFMHDHADYGFPSCEGKFNWRVIKEKRDAYVSRLNAIYQNN
LTKSHIEIIRGHAAFTSDPKPTIEVSGKKYTAPHILIATGGMPSTPHESQ
IPGASLGITSDGFFQLEELPGRSVIVGAGYIAVEMAGILSALGSKTSLMI
RHDKVLRSFDSMISTNCTEELENAGVEVLKFSQVKEVKKTLSGLEVSMVT
AVPGRLPVMTMIPDVDCLLWAIGRVPNTKDLSLNKLGIQTDDKGHIIVDE
FQNTNVKGIYAVGDVCGKALLTPVAIAAGRKLAHRLFEYKEDSKLDYNNI
PTVVFSHPPIGTVGLTEDEAIHKYGIENVKTYSTSFTPMYHAVTKRKTKC
VMKMVCANKEEKVVGIHMQGLGCDEMLQGFAVAVKMGATKADFDNTVAIH
PTSSEELVTLR
Ligand information
Ligand IDELI
InChIInChI=1S/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)
InChIKeyICGRXHWXPCXIKM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(C(=O)c2ccccc2C1=O)CCCCCC(=O)O
CACTVS 3.341CC1=C(CCCCCC(O)=O)C(=O)c2ccccc2C1=O
ACDLabs 10.04O=C2c1c(cccc1)C(=O)C(=C2C)CCCCCC(=O)O
FormulaC17 H18 O4
Name6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID
ChEMBLCHEMBL135287
DrugBankDB07714
ZINCZINC000001909560
PDB chain2gh5 Chain A Residue 958 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2gh5 A fluoro analogue of the menadione derivative 6-[2'-(3'-methyl)-1',4'-naphthoquinolyl]hexanoic acid is a suicide substrate of glutathione reductase. Crystal structure of the alkylated human enzyme
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S30 A34 R37 C58 V59 L110 Y114
Binding residue
(residue number reindexed from 1)		S13 A17 R20 C41 V42 L93 Y97
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L54 C58 C63 K66 Y197 E201 A465 H467 E472
Catalytic site (residue number reindexed from 1) L37 C41 C46 K49 Y180 E184 A448 H450 E455
Enzyme Commision number 1.8.1.7: glutathione-disulfide reductase.
Gene Ontology
Molecular Function
GO:0004362 glutathione-disulfide reductase (NADPH) activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0016668 oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding
Biological Process
GO:0006749 glutathione metabolic process
GO:0034599 cellular response to oxidative stress
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005829 cytosol
GO:0009897 external side of plasma membrane
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2gh5, PDBe:2gh5, PDBj:2gh5
PDBsum2gh5
PubMed16910673
UniProtP00390|GSHR_HUMAN Glutathione reductase, mitochondrial (Gene Name=GSR)

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