Structure of PDB 8ff7 Chain E Binding Site BS02

Receptor Information
>8ff7 Chain E (length=250) Species: 38727 (Panicum virgatum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAKSYPTVSAEYQDAVEKARRKLRALIAEKSCAPLMLRLAWHSAGTFDVS
SKTGGPFGTMKNPAEQAHGANAGLDIAVRMLEPVKEEFPILSYADLYQLA
GVVAVEVTGGPEVPFHPGREDKPQPPPEGRLPDATKGSDHLRQVFGKQMG
LSDQDIVALSGGHTLGRAHKERSGFEGPWTRNPLVFDNSYFKELLSGDKE
GLLQLPSDKALLSDPVFRPLAEKYAADEDAFFDDYKEAHLKLSELGFADA
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 chain8ff7 Chain E Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ff7 Activity of Cytosolic Ascorbate Peroxidase (APX) from Panicum virgatum against Ascorbate and Phenylpropanoids.
Resolution2.194 Å
Binding residue
(original residue number in PDB)		P34 L35 W41 P132 F145 L159 H163 L165 G166 R167 A168 H169 R172 S173 W179 S207 Y235
Binding residue
(residue number reindexed from 1)		P34 L35 W41 P132 F145 L159 H163 L165 G166 R167 A168 H169 R172 S173 W179 S207 Y235
Annotation score1
Enzymatic activity
Enzyme Commision number 1.11.1.11: L-ascorbate peroxidase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0000302 response to reactive oxygen species
GO:0006979 response to oxidative stress
GO:0034599 cellular response to oxidative stress
GO:0042744 hydrogen peroxide catabolic process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0009507 chloroplast

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8ff7, PDBe:8ff7, PDBj:8ff7
PDBsum8ff7
PubMed36675291
UniProtA0A8T0NWI5

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