Structure of PDB 5jxu Chain A Binding Site BS01

Receptor Information
>5jxu Chain A (length=360) Species: 2020 (Thermomonospora curvata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTGTATEPFHGPHQAGIATPPQAHAVFLGLDLRKGTGRKELGRLMRLLTD
DARRLTQGRPALADPEPDLAPLPSRLTFTFGFGPGLFKAAGLEKQRPEGL
RPLPPFKVDRLEDRWSGGDLLVQICCDDPITLAHALRMTVKDARAFTRVR
WVQRGFRRSPGVQSSGATQRNLMGQLDGTVNPVPGTADFDQAVWVQDGPE
WLRGGTTLVLRRIRMELEKWDEADPAGKEFAVGRRLTSGAPLTGRHEHDE
PDFDAVDSAGFPVIAENAHIRLAHVDSPRLRMLRRPYNYDEGLTADGRSD
AGLLFAAYQADIDRQFIPVQRRLDEGGDLLNLWTTPIGSAVFAIPPGCDE
NGWIGQGLLG
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 chain5jxu Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jxu Identification of Surface-Exposed Protein Radicals and A Substrate Oxidation Site in A-Class Dye-Decolorizing Peroxidase from Thermomonospora curvata.
Resolution1.751 Å
Binding residue
(original residue number in PDB)		Q218 L219 G221 T222 V223 I256 H312 A316 H317 M325 R327 F348 V362 L366 L373 T377
Binding residue
(residue number reindexed from 1)		Q175 L176 G178 T179 V180 I213 H269 A273 H274 M282 R284 F305 V319 L323 L330 T334
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:5jxu, PDBe:5jxu, PDBj:5jxu
PDBsum5jxu
PubMed29308294
UniProtD1A807

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