Structure of PDB 1itk Chain B Binding Site BS01

Receptor Information
>1itk Chain B (length=714) Species: 2238 (Haloarcula marismortui) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRPKSNQDWWPSKLNLEILDQNARDVGPVEDDFDYAEEFQKLDLEAVKSD
LEELMTSSQDWWPADYGHYGPLFIRMAWHSAGTYRTADGRGGAAGGRQRF
APINSWPDNANLDKARRLLLPIKQKYGQKISWADLMILAGNVAIESMGFK
TFGYAGGREDAFEEDKAVNWGPEDEFETQERFDEPGEIQEGLGASVMGLI
YVNPEGPDGNPDPEASAKNIRQTFDRMAMNDKETAALIAGGHTFGKVHGA
DDPEENLGPEPEAAPIEQQGLGWQNKNGNSKGGEMITSGIEGPWTQSPTE
WDMGYINNLLDYEWEPEKGPGGAWQWAPKSEELKNSVPDAHDPDEKQTPM
MLTTDIALKRDPDYREVMETFQENPMEFGMNFAKAWYKLTHRDMGPPERF
LGPEVPDEEMIWQDPLPDADYDLIGDEEIAELKEEILDSDLSVSQLVKTA
WASASTYRDSDKRGGANGARLRLEPQKNWEVNEPEQLETVLGTLENIQTE
FNDSRSDGTQVSLADLIVLGGNAAVEQAAANAGYDVEIPFEPGRVDAGPE
HTDAPSFDALKPKVDGVRNYIQDDITRPAEEVLVDNADLLNLTASELTAL
IGGMRSIGANYQDTDLGVFTDEPETLTNDFFVNLLDMGTEWEPAADSEHR
YKGLDRDTGEVKWEATRIDLIFGSNDRLRAISEVYGSADAEKKLVHDFVD
TWSKVMKLDRFDLE
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain1itk Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1itk The 2.0 A crystal structure of catalase-peroxidase from Haloarcula marismortui.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		P88 I91 W95 V219 P221 F241 L254 G258 H259 G262 K263 V264 H265 T304 S305 W311 L369 T371 W403
Binding residue
(residue number reindexed from 1)		P71 I74 W78 V202 P204 F224 L237 G241 H242 G245 K246 V247 H248 T287 S288 W294 L352 T354 W386
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 W294 D355
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1itk, PDBe:1itk, PDBj:1itk
PDBsum1itk
PubMed12172540
UniProtO59651|KATG2_HALMA Catalase-peroxidase 2 (Gene Name=katG2)

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