Structure of PDB 7qzg Chain E Binding Site BS01

Receptor Information
>7qzg Chain E (length=305) Species: 1916 (Streptomyces lividans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEPQMVLSPLTSAAIFLVVTIDSGGEDTVRDLLSDVASLERAVGFRAQPD
GRLSCVTGIGSEAWDRLFSGARPAGLHPFRELDGPVHRAVATPGDLLFHI
RASRLDLCFALATEIMGRLRGAVTPQDEVHGFKYFDERDMLGFVDGTENP
TGAAARRAVLVGAEDPAFAGGSYAVVQKYLHDIDAWEGLSVEAQERVIGR
RKMTDVELSDDVKPADSHVALTSVTGPDGSDLEILRDAMPFGSVGREEFG
TYFIGYARTPEVTETMLERMFLGTASAPHDRILDFSTAVTGSLFFTPAAD
FLEDL
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 chain7qzg Chain E Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qzg Serial Femtosecond Crystallography Reveals the Role of Water in the One- or Two-Electron Redox Chemistry of Compound I in the Catalytic Cycle of the B-Type Dye-Decolorizing Peroxidase DtpB.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D146 V151 D152 G153 T154 E155 Y186 H225 T229 R243 F260 M273 M277 I289
Binding residue
(residue number reindexed from 1)		D139 V144 D145 G146 T147 E148 Y179 H218 T222 R236 F253 M266 M270 I282
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:7qzg, PDBe:7qzg, PDBj:7qzg
PDBsum7qzg
PubMed36366763
UniProtA0A7U8UU09

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