Structure of PDB 3vll Chain A Binding Site BS02

Receptor Information
>3vll Chain A (length=703) Species: 272569 (Haloarcula marismortui ATCC 43049) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRPKSNQDWWPSKLNLEILDQNARDVGPVEDDFDYAEEFQKLDLEAVKSD
LEELMTSSQDWWPADYGHYGPLFIRMAWHSAGTYRTADGRGGAAGGRQRF
APINSWPDNANLDKARRLLLPIKQKYGQKISWADLMILAGNVAIESMGFK
TFGYAGGREDAFEEDKAVNWGPEDEFETQERFDEPGEIQEGLGASVMGLI
YVNPEGPDGNPDPEASAKNIRQTFDRMAMNDKETAALIAGGHTFGKVHGA
DDPEENLGPEPEAAPIEQQGLGWQITAGIEGPWTQSPTEWDMGYINNLLD
YEWEPEKGPGGAWQWAPKSEELKNSVPDAHDPDEKQTPMMLTTDIALKRD
PDYREVMETFQENPMEFGMNFAKAWYKLTHRDMGPPERFLGPEVPDEEMI
WQDPLPDADYDLIGDEEIAELKEEILDSDLSVSQLVKTAWASASTYRDSD
KRGGANGARLRLEPQKNWEVNEPEQLETVLGTLENIQTEFNDSRSDGTQV
SLADLIVLGGNAAVEQAAANAGYDVEIPFEPGRVDAGPEHTDAPSFDALK
PKVDGVRNYIQDDITRPAEEVLVDNADLLNLTASELTALIGGMRSIGANY
QDTDLGVFTDEPETLTNDFFVNLLDMGTEWEPAADSEHRYKGLDRDTGEV
KWEATRIDLIFGSNDRLRAISEVYGSADAEKKLVHDFVDTWSKVMKLDRF
DLE
Ligand information
Ligand IDSHA
InChIInChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)
InChIKeyHBROZNQEVUILML-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)NO)O
ACDLabs 10.04O=C(c1ccccc1O)NO
CACTVS 3.341ONC(=O)c1ccccc1O
FormulaC7 H7 N O3
NameSALICYLHYDROXAMIC ACID
ChEMBLCHEMBL309339
DrugBankDB03819
ZINCZINC000018169763
PDB chain3vll Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vll Crystal Structure and Kinetics Studies on Ser305Ala variant of KatG from HALOARCULA MARISMORTUI and its Complexes with Inhibitor SHA
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H96 D125 P221
Binding residue
(residue number reindexed from 1)		H79 D108 P204
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R92 H96 H259 W311 D372
Catalytic site (residue number reindexed from 1) R75 H79 H242 W283 D344
Enzyme Commision number 1.11.1.21: catalase peroxidase.
Gene Ontology
Molecular Function
GO:0004096 catalase activity
GO:0004601 peroxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006979 response to oxidative stress
GO:0042744 hydrogen peroxide catabolic process
GO:0070301 cellular response to hydrogen peroxide
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3vll, PDBe:3vll, PDBj:3vll
PDBsum3vll
PubMed
UniProtO59651|KATG2_HALMA Catalase-peroxidase 2 (Gene Name=katG2)

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