Structure of PDB 1bgp Chain A Binding Site BS03

Receptor Information
>1bgp Chain A (length=309) Species: 4513 (Hordeum vulgare) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEPPVAPGLSFDFYWQTCPRAESIVREFVQEAVRKDIGLAAGLLRLHFHD
CFVQGCDASVLLDGSATGPGEQQAPPNLTLRPSAFKAVNDIRDRLERECR
GAVVSCSDILALAARDSVVVSGGPDYRVPLGRRDSRSFASTQDVLSDLPG
PSSNVQSLLALLGRLGLDATDLVTISGGHTIGLAHCSSFEDRLFPRPDPT
ISPTFLSRLKRTCPAKGTDRRTVLDVRTPNVFDNKYYIDLVNREGLFVSD
QDLFTNAITRPIVERFAQSQQDFFEQFGVSIGKMGQMRVRTSDQGEVRRN
CSVRNPGPG
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 chain1bgp Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bgp Structure of barley grain peroxidase refined at 1.9-A resolution. A plant peroxidase reversibly inactivated at neutral pH.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A41 L44 R45 F48 R81 P149 G150 P151 I175 G178 H179 G182 L183 A184 H185 S188 L224 F247
Binding residue
(residue number reindexed from 1)		A41 L44 R45 F48 R81 P149 G150 P151 I175 G178 H179 G182 L183 A184 H185 S188 L224 F247
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R45 H49 N77 H179 D250
Catalytic site (residue number reindexed from 1) R45 H49 N77 H179 D250
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:1bgp, PDBe:1bgp, PDBj:1bgp
PDBsum1bgp
PubMed9442067
UniProtQ40069

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