Structure of PDB 4a5g Chain B Binding Site BS01

Receptor Information
>4a5g Chain B (length=307) Species: 3726 (Raphanus sativus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGSLNATFYAGTCPNASAMVRTIVQQAFQSDSRIGASLIRLHFHDCFVLG
CDASILLDNSGSIISEKNAGPNANSARGFNVVDNIKTALENACPGVVSCT
DVLALASQASVSLSGGPSWTVDLGRRDTLTANQAGANSSIPSPTQGLSNI
TSKFSAVGLNTNDLVALSGAHTFGRATCGVFSNRLFNFSGKGNPDPTLNT
TLLSTLQELCPQKGRGSGSTNLDLSTPDAFDNNYFTNLQSNNGLLQSDQE
LFSTTGSATIAIVTSFASNQTLFFQAFAQSMINMGNISPLTGSSGEIRLD
CKKTNGS
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 chain4a5g Chain B Residue 1306 [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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PDB4a5g Crystallographic Structure of the Raphanus Sativus Anionic Peroxidase
Resolution2.05 Å
Binding residue
(original residue number in PDB)		R33 A36 S37 R40 F43 S75 S142 P143 I150 F154 A170 H171 G174 R175 A176 V180 L222 L245
Binding residue
(residue number reindexed from 1)		R33 A36 S37 R40 F43 S75 S142 P143 I150 F154 A170 H171 G174 R175 A176 V180 L222 L245
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R40 H44 N72 H171 D248
Catalytic site (residue number reindexed from 1) R40 H44 N72 H171 D248
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:0006979 response to oxidative stress
GO:0042744 hydrogen peroxide catabolic process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4a5g, PDBe:4a5g, PDBj:4a5g
PDBsum4a5g
PubMed
UniProtK7N5L9

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