Structure of PDB 8qx0 Chain A Binding Site BS02

Receptor Information
>8qx0 Chain A (length=335) Species: 84607 (Agrocybe pediades) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TICADGTSVANGACCKLIPVVKDLTENLFEGECGDAAHGALRLVFHDAIA
ISPTLGGGGADGSIAVFNATELTFHANTGIDDVLDAVGPFLLKHSDVMTP
GDFIQLAGAVSLTQCNGAPRVKFVMGRPPPKAAAPNLLVPEPFDSVATIL
QRFGELGFTKEETVAVIGGSHSVAGADDIVPNEQGIPFDQTPSIFDTQIF
VDVQLRGTMIPGNGTTEGEVETAVPGTVRLQSDHLLARDASTSCIWQSFV
NQQSKMAQVFGEAIFKMSLLGQTQSKLIDCSEVIPRAIPFSHGPATLPPG
QTLKDIEQACAASPFPTLSTQPGPVTSVPAIPQAD
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 chain8qx0 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8qx0 Structure-function characterization of two enzymes from novel subfamilies of manganese peroxidases secreted by the lignocellulose-degrading Agaricales fungi Agrocybe pediades and Cyathus striatus.
Resolution1.247 Å
Binding residue
(original residue number in PDB)		H38 R42 F45 P140 E141 P142 I167 S170 H171 A174 G175 D177 D178 F188 L230
Binding residue
(residue number reindexed from 1)		H38 R42 F45 P140 E141 P142 I167 S170 H171 A174 G175 D177 D178 F188 L230
Annotation score4
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:0034599 cellular 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:8qx0, PDBe:8qx0, PDBj:8qx0
PDBsum8qx0
PubMed38824538
UniProtA0A8H4QK56

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