Structure of PDB 1pa2 Chain A Binding Site BS03

Receptor Information
>1pa2 Chain A (length=306) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQLNATFYSGTCPNASAIVRSTIQQALQSDTRIGASLIRLHFHDCFVNGC
DASILLDDTGSIQSEKNAGPNVNSARGFNVVDNIKTALENACPGVVSCSD
VLALASEASVSLAGGPSWTVLLGRRDSLTANLAGANSSIPSPIESLSNIT
FKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTGNPDPTLNST
LLSTLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNDGLLQSDQEL
FSTTGSSTIAIVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDC
KKVNGS
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 chain1pa2 Chain A Residue 306 [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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PDB1pa2 Arabidopsis ATP A2 peroxidase. Expression and high-resolution structure of a plant peroxidase with implications for lignification.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		R31 A34 S35 R38 F41 S73 P139 S140 P141 F152 A168 H169 G172 R173 A174 R175 L220 L243
Binding residue
(residue number reindexed from 1)		R32 A35 S36 R39 F42 S74 P140 S141 P142 F153 A169 H170 G173 R174 A175 R176 L221 L244
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R38 H42 N70 H169
Catalytic site (residue number reindexed from 1) R39 H43 N71 H170
Enzyme Commision number 1.11.1.7: peroxidase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0140825 lactoperoxidase activity
Biological Process
GO:0002215 defense response to nematode
GO:0006979 response to oxidative stress
GO:0009908 flower development
GO:0042744 hydrogen peroxide catabolic process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005576 extracellular region
GO:0005794 Golgi apparatus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1pa2, PDBe:1pa2, PDBj:1pa2
PDBsum1pa2
PubMed11117266
UniProtQ42578|PER53_ARATH Peroxidase 53 (Gene Name=PER53)

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