Structure of PDB 4blx Chain A Binding Site BS03

Receptor Information
>4blx Chain A (length=330) Species: 5322 (Pleurotus ostreatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATCADGRTTANAACCVLFPILDDIQENLFDGAQCGEEVHESLRLTFHDAI
GFSPTLGGGGADGSIITFDTIETNFPANAGIDEIVSAQKPFVAKHNISAG
DFIQFAGAVGVSNCPGGVRIPFFLGRPDAVAASPDHLVPEPFDSVDTILA
RMGDAGFSAVEVVWLLASHSIAAADKVDPSIPGTPFDSTPGVFDSQFFIE
TQLKGRLFPGTPDNKGEVQSPLQGEIRLQSDHLLARDPQTACEWQSMVNN
QPKIQNRFAGTMSKMALLGQDKSKLIDCSDIIPTPPALVGAAHLPAGFSL
SDVEQACAETPFPALTADPGPVTSVPPVPG
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 chain4blx Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4blx Ligninolytic Peroxidase Genes in the Oyster Mushroom Genome: Heterologous Expression, Molecular Structure, Catalytic and Stability Properties, and Lignin-Degrading Ability.
Resolution1.249 Å
Binding residue
(original residue number in PDB)		E37 H40 E41 L43 R44 F47 E141 P142 L167 S169 H170 A173 A174 A175 D176 K177 V178 F187 L229
Binding residue
(residue number reindexed from 1)		E36 H39 E40 L42 R43 F46 E140 P141 L166 S168 H169 A172 A173 A174 D175 K176 V177 F186 L228
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R44 H48 H170 F187 D232
Catalytic site (residue number reindexed from 1) R43 H47 H169 F186 D231
Enzyme Commision number 1.11.1.16: versatile peroxidase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0016689 manganese peroxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0052750 reactive-black-5:hydrogen-peroxide oxidoreductase activity
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:0046274 lignin catabolic process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005576 extracellular region

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Biological Process
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Cellular Component
External links
PDB RCSB:4blx, PDBe:4blx, PDBj:4blx
PDBsum4blx
PubMed24387130
UniProtQ9UR19|VPL1_PLEER Versatile peroxidase VPL1 (Gene Name=vpl1)

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