Structure of PDB 4b2y Chain B Binding Site BS01

Receptor Information
>4b2y Chain B (length=674) Species: 85995 (Mycothermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLAAYEVDDSTGYLTSDVGGPIQDQTSLKAGIRGPTLLEDFMFRQKIQHF
DHERVPERAVHARGAGAHGTFTSYADWSNITAASFLNATGKQTPVFVRFS
TCAGSRGSADTARDVHGFATRFYTDEGNFDIVGNNIPVFFIQDAIQFPDL
IHSVKPRPDNEIPQAATAHDSAWDFFSQQPSTMHTLFWAMSGHGIPRSYR
HMDGFGVHTFRFVKDDGSSKLIKWHFKSRQGKASLVWEEAQVLSGKNADF
HRQDLWDAIESGNGPEWDVCVQIVDESQAQAFGFDLLDPTKIIPEEYAPL
TKLGLLKLDRNPTNYFAETEQVMFQPGHIVRGIDFTEDPLLQGRLFSYLD
TQLNRNGGPNFEQLPINMPRVPIHNNNRDGAGQMFIHRNKYPYTPNTLNS
GYPRQANQNAGRGFFTAPGRTASGALVREVSPTFNDHWSQPRLFFNSLTP
VEQQFLVNAMRFEISLVKSEEVKKNVLTQLNRVSHDVAVRVAAAIGLGAP
DADDTYYHNNKTAGVSIVGSGPLPTIKTLRVGILATTSESSALDQAAQLR
TRLEKDGLVVTVVAETLREGVDQTYSTADATGFDGVVVVDGAAALFASSP
LFPTGRPLQIFVDAYRWGKPVGVCGGKSSEVLDAADVPEDGDGVYSEESV
DMFVEEFEKGLATFRFTDRFALDS
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 chain4b2y Chain B Residue 754 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b2y Investigating the Active Centre of the Scytalidium Thermophilum Catalase
Resolution1.9 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)		R58 V60 H61 R98 V132 G133 N134 F139 F147 V207 H208 F324 L340 R344 S347 Y348 T351 Q352 R355
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H82 N155 Q346
Catalytic site (residue number reindexed from 1) H61 N134 Q325
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
View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:4b2y, PDBe:4b2y, PDBj:4b2y
PDBsum4b2y
PubMed23545640
UniProtR4GRT6

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