Structure of PDB 7q4g Chain E Binding Site BS01

Receptor Information
>7q4g Chain E (length=228) Species: 1717 (Corynebacterium diphtheriae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EELNSMQRYSQFAVFRAIPGALGSDRAEIVAQAQSFFDGLETAGKVEVRG
IYDLAGCRAEADFMIWWIAEEFEEIQAAFARFRRETVLGQVSEVAWLGNS
LHRPAEFNRSHLPSFIMGEIPGDWITVAPFVRSYDWYIMDPQKRRKILAE
HGQAARDFPDVRANTVPAFALGDYEWMLAFEAPRLDRIVDLMHKMRYTEA
RLHVREETPFFTGRRVSEVSELVNVLPG
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 chain7q4g 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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PDB7q4g Initial Steps to Engineer Coproheme Decarboxylase to Obtain Stereospecific Monovinyl, Monopropionyl Deuterohemes.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		N115 H118 F137 R139 W143 H158 G159 A162 T172 W183 F187 R208
Binding residue
(residue number reindexed from 1)		N108 H111 F130 R132 W136 H151 G152 A155 T165 W176 F180 R201
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:7q4g, PDBe:7q4g, PDBj:7q4g
PDBsum7q4g
PubMed35141216
UniProtQ6NGV6

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