Structure of PDB 6fxq Chain E Binding Site BS02

Receptor Information
>6fxq Chain E (length=235) Species: 169963 (Listeria monocytogenes EGD-e) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTLDGWFCLHDFRSIDWAAWRELNPGNQELMLNELSHFLSDMEITKNIGE
GEHTIYSILGQKADLVFFTLRDSLEALNEVENRFNKLAIADYLLPTYSYI
SVVELSNYYQNKGVRARLYPALPPKKHICFYPMSKKRDGADNWYMLPMEE
RQQLIRDHGLIGRSYAGKVQQIIGGSIGFDDYEWGVTLFSDDALEFKRIV
TEMRFDEASARYAEFGSFFIGNLLLSEQLSKLFTI
Ligand information
Ligand IDVOV
InChIInChI=1S/C35H36N4O6.Fe/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25;/h6,13-16H,1,7-12H2,2-5H3,(H5,36,37,38,39,40,41,42,43,44,45);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyWHUQBNXBFVNCIJ-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=C)C)C(=C(CCC(O)=O)C5=CC1=N2)C
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N@]5C(=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=C)C)C(=C(CCC(O)=O)C5=CC1=N2)C
FormulaC35 H34 Fe N4 O6
Nameharderoheme (III)
ChEMBL
DrugBank
ZINC
PDB chain6fxq Chain E Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fxq Redox Cofactor Rotates during Its Stepwise Decarboxylation: Molecular Mechanism of Conversion of Coproheme to Hemeb.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		L110 S111 Y113 R133 Y147 M149 H174 G178 Q187 W200 M219 S225
Binding residue
(residue number reindexed from 1)		L105 S106 Y108 R117 Y131 M133 H158 G162 Q171 W184 M203 S209
Annotation score4
Enzymatic activity
Enzyme Commision number 1.3.98.5: hydrogen peroxide-dependent heme synthase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006783 heme biosynthetic process
GO:0098869 cellular oxidant detoxification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6fxq, PDBe:6fxq, PDBj:6fxq
PDBsum6fxq
PubMed31423350
UniProtQ8Y5F1|CHDC_LISMO Coproheme decarboxylase (Gene Name=chdC)

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