Structure of PDB 8re3 Chain B Binding Site BS01

Receptor Information
>8re3 Chain B (length=445) Species: 1299 (Deinococcus radiodurans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HNDKIDLDLDDIQATVLRERPEPYYGTHAMVRFDTAEGGRELLKRLLPHI
ASAEKWWDVKYAWTAAAISYEGLKKLGVPQDSLDSFPESFKVGMAGRAEH
LFDVGENDPKHWEKPFGTGQVHLALTIFAENEENWQKALVIAEHELGATK
GVTLLMREDFGAQPDSRNSLGYKDGISNPAIEGSGIKPFPGQGPAIKPGE
FVLGYPGEAGVPLGMPKPEVLGKNGTFVALRKYHTNAGSFNRYLKENAEY
TGGDAELLAAKLVGRWRSGAPLTLAPKEDDPELGHDPNRNNDFTYKNDPE
GLEVPLGSHIRRMNPRDTKLELLTDVNIHRIIRRATAYGPAYDPKADSLA
EDKVERGLYFIFISAKAMDTTEFLQKEWINKANFIGQGSERDPIVGLQDE
DLTFTLPKEPVRQRLRGMDTFNVLRGGEYLFMPSLSALKWLSELK
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 chain8re3 Chain B Residue 501 [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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PDB8re3 Biochemical, Biophysical, and Structural Analysis of an Unusual DyP from the Extremophile Deinococcus radiodurans.
Resolution1.51 Å
Binding residue
(original residue number in PDB)		D189 G190 I191 S192 Y248 R280 H324 M328 N329 R348 F375 F377 I409 N437
Binding residue
(residue number reindexed from 1)		D174 G175 I176 S177 Y233 R265 H309 M313 N314 R333 F360 F362 I394 N422
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:8re3, PDBe:8re3, PDBj:8re3
PDBsum8re3
PubMed38257271
UniProtQ9RZ08

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