Structure of PDB 5vj0 Chain A Binding Site BS01

Receptor Information
>5vj0 Chain A (length=298) Species: 1334193 ([Enterobacter] lignolyticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQVQSGILPEHCRAAIWIEANVKGDVNALRECSKVFADKLAGFEAQFPDA
HLGAVVAFGHDTWRALSGGVGAEELKDFTPYGKGLAPATQYDVLIHILSL
RHDVNFSVAQAAMAAFGDAVEVKEEIHGFRWVEERDLSGFVDGTENPAGE
ETRREVAVIKDGVDAGGSYVFVQRWEHNLKQLNRMSVHDQEMMIGRTKVA
NEEIDGDERPETSHLTRVDLKENGKGLKIVRQSLPYGTASGTHGLYFCAY
CARLYNIEQQLLSMFGDTDGKRDAMLRFTKPVTGGYYFAPSLDKLLAL
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 chain5vj0 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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PDB5vj0 Mechanistic Insights into Dye-Decolorizing Peroxidase Revealed by Solvent Isotope and Viscosity Effects.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		D137 V142 G144 T145 E146 Q174 W176 H178 H215 V219 R232 L246 F248 Q261 M265 M276
Binding residue
(residue number reindexed from 1)		D136 V141 G143 T144 E145 Q173 W175 H177 H214 V218 R231 L245 F247 Q260 M264 M275
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5vj0, PDBe:5vj0, PDBj:5vj0
PDBsum5vj0
PubMed29308295
UniProtE3G9I4

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