Structure of PDB 4mmm Chain C Binding Site BS01

Receptor Information
>4mmm Chain C (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 IDBP7
InChIInChI=1S/C12H10O2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8,13-14H
InChIKeyQDNPCYCBQFHNJC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(cc1O)c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(c(c2)O)O
ACDLabs 10.04Oc2ccc(c1ccccc1)cc2O
FormulaC12 H10 O2
Name1,1'-BIPHENYL-3,4-DIOL;
3,4-DIHYDROXYBIPHENYL
ChEMBLCHEMBL475398
DrugBankDB07478
ZINCZINC000000436616
PDB chain4mmm Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mmm Comparing Binding Modes of Analogous Fragments Using NMR in Fragment-Based Drug Design: Application to PRDX5
Resolution1.47 Å
Binding residue
(original residue number in PDB)		T44 P45 G46 C47
Binding residue
(residue number reindexed from 1)		T45 P46 G47 C48
Annotation score1
Binding affinityMOAD: Kd=150uM
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
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Biological Process
External links
PDB RCSB:4mmm, PDBe:4mmm, PDBj:4mmm
PDBsum4mmm
PubMed25025339
UniProtP30044|PRDX5_HUMAN Peroxiredoxin-5, mitochondrial (Gene Name=PRDX5)

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