Structure of PDB 4k7n Chain B Binding Site BS01

Receptor Information
>4k7n Chain B (length=161) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APIKVGDAIPAVEVFEGEPGNKVNLAELFKGKKGVLFGVPGAFTPGCSKT
HLPGFVEQAEALKAKGVQVVACLSVNDAFVTGEWGRAHKAEGKVRLLADP
TGAFGKETDLLLDDSLVSIFGNRRLKRFSMVVQDGIVKALNVEPDGTGLT
CSLAPNIISQL
Ligand information
Ligand IDMCT
InChIInChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
InChIKeyZBCATMYQYDCTIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)O)O
ACDLabs 10.04Oc1ccc(cc1O)C
CACTVS 3.341Cc1ccc(O)c(O)c1
FormulaC7 H8 O2
Name4-METHYLCATECHOL;
4-METHYL-1,2-BENZENEDIOL
ChEMBLCHEMBL158766
DrugBankDB04120
ZINCZINC000013512210
PDB chain4k7n Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4k7n Comparing Binding Modes of Analogous Fragments Using NMR in Fragment-Based Drug Design: Application to PRDX5
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T44 P45 G46 C47 R127
Binding residue
(residue number reindexed from 1)		T44 P45 G46 C47 R127
Annotation score1
Binding affinityMOAD: Kd=330uM
PDBbind-CN: -logKd/Ki=3.48,Kd=330uM
Enzymatic activity
Enzyme Commision number 1.11.1.24: thioredoxin-dependent peroxiredoxin.
Gene Ontology
Molecular Function
GO:0008379 thioredoxin peroxidase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0034599 cellular response to oxidative stress

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4k7n, PDBe:4k7n, PDBj:4k7n
PDBsum4k7n
PubMed25025339
UniProtP30044|PRDX5_HUMAN Peroxiredoxin-5, mitochondrial (Gene Name=PRDX5)

[Back to BioLiP]