Structure of PDB 1oaf Chain A Binding Site BS01

Receptor Information
>1oaf Chain A (length=250) Species: 3847 (Glycine max) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGKSYPTVSADYQKAVEKAKKKLRGFIAEKRCAPLMLRLAWHSAGTFDKG
TKTGGPFGTIKHPAELAHSANNGLDIAVRLLEPLKAEFPILSYADFYQLA
GVVAVEVTGGPEVPFHPGREDKPEPPPEGRLPDATKGSDHLRDVFGKAMG
LTDQDIVALSGGHTIGAAHKERSGFEGPWTSNPLIFDNSYFTELLSGEKE
GLLQLPSDKALLSDPVFRPLVDKYAADEDAFFADYAEAHQKLSELGFADA
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 chain1oaf Chain A Residue 1251 [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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PDB1oaf Crystal Structure of the Ascorbate Peroxidase-Ascorbate Complex
Resolution1.4 Å
Binding residue
(original residue number in PDB)		P34 W41 P132 A134 L141 F145 L159 H163 G166 A167 A168 H169 R172 S173 W179 S207
Binding residue
(residue number reindexed from 1)		P34 W41 P132 A134 L141 F145 L159 H163 G166 A167 A168 H169 R172 S173 W179 S207
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R38 H42 L66 H163 W179 D208
Catalytic site (residue number reindexed from 1) R38 H42 L66 H163 W179 D208
Enzyme Commision number 1.11.1.11: L-ascorbate peroxidase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0016688 L-ascorbate peroxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006979 response to oxidative stress
GO:0034599 cellular response to oxidative stress
GO:0098869 cellular oxidant detoxification

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Molecular Function
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Biological Process
External links
PDB RCSB:1oaf, PDBe:1oaf, PDBj:1oaf
PDBsum1oaf
PubMed12640445
UniProtQ43758

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