Structure of PDB 4k7o Chain A Binding Site BS01

Receptor Information
>4k7o Chain A (length=162) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAPIKVGDAIPAVEVFEGEPGNKVNLAELFKGKKGVLFGVPGAFTPGCSK
THLPGFVEQAEALKAKGVQVVACLSVNDAFVTGEWGRAHKAEGKVRLLAD
PTGAFGKETDLLLDDSLVSIFGNRRLKRFSMVVQDGIVKALNVEPDGTGL
TCSLAPNIISQL
Ligand information
Ligand IDEKZ
InChIInChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3
InChIKeyXESZUVZBAMCAEJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)(C)c1ccc(O)c(O)c1
ACDLabs 12.01Oc1ccc(cc1O)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(c(c1)O)O
FormulaC10 H14 O2
Name4-tert-butylbenzene-1,2-diol;
4-tert-Butylcatechol (CAS 98-29-3)
ChEMBLCHEMBL220845
DrugBank
ZINCZINC000000388150
PDB chain4k7o Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4k7o Comparing Binding Modes of Analogous Fragments Using NMR in Fragment-Based Drug Design: Application to PRDX5
Resolution1.98 Å
Binding residue
(original residue number in PDB)		P40 T44 P45 G46 C47 F120 R127 T147
Binding residue
(residue number reindexed from 1)		P41 T45 P46 G47 C48 F121 R128 T148
Annotation score1
Binding affinityMOAD: Kd=50uM
PDBbind-CN: -logKd/Ki=4.30,Kd=50uM
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4k7o, PDBe:4k7o, PDBj:4k7o
PDBsum4k7o
PubMed25025339
UniProtP30044|PRDX5_HUMAN Peroxiredoxin-5, mitochondrial (Gene Name=PRDX5)

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