Structure of PDB 8re2 Chain A Binding Site BS01

Receptor Information
>8re2 Chain A (length=442) Species: 1299 (Deinococcus radiodurans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIDLDLDDIQATVLRERPEPYYGTHAMVRFDTAEGGRELLKRLLPHIASA
EKWWDVKYAWTAAAISYEGLKKLGVPQDSLDSFPESFKVGMAGRAEHLFD
VGENDPKHWEKPFGTGQVHLALTIFAENEENWQKALVIAEHELEATKGVT
LLMREDFGAQPDSRNSLGYKDMISNPAIEGSGIKPFPGQGPAIKPGEFVL
GYPGEAGVPLGMPKPEVLGKNGTFVALRKYHTNAGSFNRYLKENAEYTGG
DAELLAAKLVGRWRSGAPLTLAPKEDDPELGHDPNRNNDFTYKNDPEGLE
VPLGSHIRRMNPRDTKLELLTDVNIHRIIRRATAYGPAYDPKADSLAEDK
VERGLYFIFISAKAMDTTEFLQKEWINKANFIGQGSERDPIVGLQDEDLT
FTLPKEPVRQRLRGMDTFNVLRGGEYLFMPSLSALKWLSELK
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 chain8re2 Chain A 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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PDB8re2 Biochemical, Biophysical, and Structural Analysis of an Unusual DyP from the Extremophile Deinococcus radiodurans.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		M190 I191 S192 Y248 R280 H324 I325 M328 N329 R331 R348 L373 F375 F377 L389 I409 V410 N437
Binding residue
(residue number reindexed from 1)		M172 I173 S174 Y230 R262 H306 I307 M310 N311 R313 R330 L355 F357 F359 L371 I391 V392 N419
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:8re2, PDBe:8re2, PDBj:8re2
PDBsum8re2
PubMed38257271
UniProtQ9RZ08

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