Structure of PDB 7q4f Chain E Binding Site BS01

Receptor Information
>7q4f Chain E (length=230) Species: 1717 (Corynebacterium diphtheriae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NFEELNSMQRYSQFAVFRAIPGALGSDRAEIVAQAQSFFDGLETAGKVEV
RGIYDLAGCRAEADFMIWWIAEEFEEIQAAFARFRRETVLGQVSEVAWLG
NSLHRPAEFNRSHLPSFIMGEIPGDWITVYPFVRSYDWYIMDPQKRRKIL
AEHGQAARDFPDVRANTVPAFALGDYEYMLAFEAPRLDRIVDLMHKMRYT
EARLHVREETPFFTGRRVSEVSELVNVLPG
Ligand information
Ligand IDFEC
InChIInChI=1S/C36H38N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H6,37,38,39,40,41,42,43,44,45,46,47,48);/q;+4/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyFEDZMOFKVKOYTI-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)CCC(=O)O)C)C(=C3C)CCC(=O)O
CACTVS 3.341Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Fe]56N7C(=CC8=[N+]5C(=Cc1n26)C(=C8CCC(O)=O)C)C(=C(CCC(O)=O)C7=C4)C)CCC(O)=O
OpenEye OEToolkits 1.5.0Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe@]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)CCC(=O)O)C)C(=C3C)CCC(=O)O
ACDLabs 10.04O=C(O)CCC1=C(C7=[N+]3C1=Cc5c(c(c6C=C8[N+]4=C(C=C2C(=C(C(N2[Fe]34n56)=C7)CCC(=O)O)C)C(=C8C)CCC(=O)O)C)CCC(=O)O)C
CACTVS 3.341Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Fe@]56N7C(=CC8=[N+]5C(=Cc1n26)C(=C8CCC(O)=O)C)C(=C(CCC(O)=O)C7=C4)C)CCC(O)=O
FormulaC36 H36 Fe N4 O8
Name1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACID FERROUS COMPLEX;
FE-COPROPORPHYRIN III
ChEMBL
DrugBank
ZINC
PDB chain7q4f Chain E Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7q4f Initial Steps to Engineer Coproheme Decarboxylase to Obtain Stereospecific Monovinyl, Monopropionyl Deuterohemes.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		N115 H118 Y135 F137 R139 W143 H158 A162 T172 Y183 F187 M199 R208
Binding residue
(residue number reindexed from 1)		N110 H113 Y130 F132 R134 W138 H153 A157 T167 Y178 F182 M194 R203
Annotation score3
Enzymatic activity
Enzyme Commision number 1.3.98.5: hydrogen peroxide-dependent heme synthase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016634 oxidoreductase activity, acting on the CH-CH group of donors, oxygen as acceptor
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006783 heme biosynthetic process
GO:0006785 heme B biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7q4f, PDBe:7q4f, PDBj:7q4f
PDBsum7q4f
PubMed35141216
UniProtQ6NGV6

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