Structure of PDB 5yem Chain C Binding Site BS03

Receptor Information
>5yem Chain C (length=678) Species: 85995 (Mycothermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPLAAYEVDDSTGYLTSDVGGPIQDQTSLKAGIRGPTLLEDFMFRQKIQH
FDHERVPERAVHARGAGAHGTFTSYADWSNITAASFLNATGKQTPVFVRF
STVAGSRGSADTARDVHGFATRFYTDEGNFDIVGNNIPVFFIQDAIQFPD
LIHSVKPRPDNEIPQAAFAHDSAWDFFSQQPSTMHTLFWAMSGHGIPRSY
RHMDGFGVHTFRFVKDDGSSKLIKWHFKSRQGKASLVWEEAQVLSGKNAD
FHRQDLWDAIESGNGPEWDVCVQIVDESQAQAFGFDLLDPTKIIPEEYAP
LTKLGLLKLDRNPTNYFAETEQVMFQPGHIVRGIDFTEDPLLQGRLFSYL
DTQLNRNGGPNFEQLPINMPRVPIHNNNRDGAGQMFIHRNKYPYTPNTLN
SGYPRQANQNAGRGFFTAPGRTASGALVREVSPTFNDHWSQPRLFFNSLT
PVEQQFLVNAMRFEISLVKSEEVKKNVLTQLNRVSHDVAVRVAAAIGLGA
PDADDTYYHNNKTAGVSIVGSGPLPTIKTLRVGILATTSESSALDQAAQL
RTRLEKDGLVVTVVAETLREGVDQTYSTADATGFDGVVVVDGAAALFAST
ASSPLFPTGRPLQIFVDAYRWGKPVGVCGGKSSEVLDAADVPEDGDGVYS
EESVDMFVEEFEKGLATFRFTDRFALDS
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 chain5yem Chain C Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5yem CATPO mutant - T188F
Resolution1.49 Å
Binding residue
(original residue number in PDB)		R79 V81 H82 R119 V153 G154 N155 F160 F168 V228 H229 F345 L361 R365 S368 Y369 T372 Q373 R376
Binding residue
(residue number reindexed from 1)		R59 V61 H62 R99 V133 G134 N135 F140 F148 V208 H209 F325 L341 R345 S348 Y349 T352 Q353 R356
Annotation score1
Enzymatic activity
Enzyme Commision number 1.11.1.6: catalase.
Gene Ontology
Molecular Function
GO:0004096 catalase activity
GO:0004601 peroxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006979 response to oxidative stress
GO:0042744 hydrogen peroxide catabolic 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:5yem, PDBe:5yem, PDBj:5yem
PDBsum5yem
PubMed38265876
UniProtM4GGR5

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