Structure of PDB 5whq Chain A Binding Site BS01

Receptor Information
>5whq Chain A (length=711) Species: 367110 (Neurospora crassa OR74A) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKSNVGGGGTRNHDWWPAQLRLNILRQHTPVSNPLDKDFDYAAAFKSLDY
EGLKKDLTKLMTDSQDWWPADFGHYGGLFIRMAWHSAGTYRVTDGRGGGG
EGQQRFAPLNSWPDNVSLDKARRLLWPIKQKYGNKISWSDLLLLTGNVAL
ESMGFKTFGFAGGRPDTWEADESVYWGAETTWLGNEDRYSHNRDLQSPLA
SSHMGLIYVNPEGPDGIPDPVASAKDIRVTFGRMAMNDEETVALIAGGHS
FGKTHGAGPTHHVGKEPEAAPIEHQGLGWANSFGQGKGPDTITSGLEVTW
TPTPTKWGMGYLEYLYKFDWEPTKSPAGANQWVAKNAEPTIPDAYDPNKK
KLPTMLTTDIALRMDPAYDKICRDYLANPDKFADAFARAWFKLLHRDMGP
RTRWIGPEVPSEILPWEDYIPPVDYQIIDDNDIAALKKEILATGVAPKKL
IFVAWSSASSFRGSDKRGGANGARIRLAPQNEWKVNDPSTLREVLAALES
VQQKFNDSSSGKKVSLADLIVLGGVAALEQASGLVVPFTPGRNDATQEHT
DVHSFTHLEPHADGFRSYGKGTKRVRTEQFLIDRASLLTLSAPELTALIG
GLRVLEANYDGSSYGVLTKTPGKLTNDYFVNLLDTNTAWKAADNEGEVFI
GYDRKTHDKKWTATRADLIFGAHAELRALAEVYAAVDGEEKFKRDFVAAW
HKVMNLDRFDL
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 chain5whq Chain A Residue 801 [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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PDB5whq Structure, kinetics, molecular and redox properties of a cytosolic and developmentally regulated fungal catalase-peroxidase.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G83 R87 W90 V239 L274 I275 G278 H279 K283 T284 H285 T323 S324
Binding residue
(residue number reindexed from 1)		G77 R81 W84 V209 L244 I245 G248 H249 K253 T254 H255 T293 S294
Annotation score1
Enzymatic activity
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:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5whq, PDBe:5whq, PDBj:5whq
PDBsum5whq
PubMed29305053
UniProtQ8X182|KATG_NEUCR Catalase-peroxidase (Gene Name=katG)

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