Structure of PDB 7qze Chain D Binding Site BS01

Receptor Information
>7qze Chain D (length=304) Species: 1916 (Streptomyces lividans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEPQMVLSPLTSAAIFLVVTIDSGGEDTVRDLLSDVASLERAVGFRAQPD
GRLSCVTGIGSEAWDRLFSGARPAGLHPFRELDGPVHRAVATPGDLLFHI
RASRLDLCFALATEIMGRLRGAVTPQDEVHGFKYFDERDMLGFVAGTENP
TGAAARRAVLVGAEDPAFAGGSYAVVQKYLHDIDAWEGLSVEAQERVIGR
RKMTDVELSDDVKPADSHVALTSVTGPDGSDLEILRDNMPFGSVGREEFG
TYFIGYARTPEVTETMLERMFLGTASAPHDRILDFSTAVTGSLFFTPAAD
FLED
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 chain7qze Chain D 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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PDB7qze 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.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D146 V151 G153 T154 E155 Y186 R207 H225 T229 R243 F260 M273 L274 M277 I289
Binding residue
(residue number reindexed from 1)		D139 V144 G146 T147 E148 Y179 R200 H218 T222 R236 F253 M266 L267 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:7qze, PDBe:7qze, PDBj:7qze
PDBsum7qze
PubMed36366763
UniProtA0A7U8UU09

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