Structure of PDB 4aun Chain E Binding Site BS02

Receptor Information
>4aun Chain E (length=668) Species: 85995 (Mycothermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLAAYEVDDSTGYLTSDVGGPIQDQTSLKAGIRGPTLLEDFMFRQKIQHF
DHERVPERAVHARGAGAHGTFTSYADWSNITAASFLNATGKQTPVFVRFS
TFAGSRGSADTARDVHGFATRFYTDEGNFDIVGNNIPVFFIQDAIQFPDL
IHSVKPRPDNEIPQAATAHDSAWDFFSQQPSTMHTLFWAMSGHGIPRSYR
HMDGFGVHTFRFVKDDGSSKLIKWHFKSRQGKASLVWEEAQVLSGKNADF
HRQDLWDAIESGNGPEWDVCVQIVDESQAQAFGFDLLDPTKIIPEEYAPL
TKLGLLKLDRNPTNYFAETEQVMFQPGHIVRGIDFTEDPLLQGRLFSYLD
TQLNRNGGPNFEQLPINMPRVPIHNNNRDGAGQMFIHRNKYPYTPNTLNS
GYPRQANQNAGRGFFTAPGRTASGALVREVSPTFNDHWSQPRLFFNSLTP
VEQQFLVNAMRFEISLVKSEEVKKNVLTQLNRVSHDVAVRVAAAIGLGAP
DADDTYYHNNKTAGVSIVGSGPLPTIKTLRVGILATTSESSALDQAAQLR
TRLEKDGLVVTVVAETLREGVDQTYSTADATGFDGVVVVDGAAALFASSP
LFPTGRPLQIFVDAYRWGKPVGVCGVLDAADVPEDGDGVYSEESVDMFVE
EFEKGLATFRFTDRFALD
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain4aun Chain E Residue 1700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4aun Structure, Recombinant Expression and Mutagenesis Studies of the Catalase with Oxidase Activity from Scytalidium Thermophilum
Resolution1.92 Å
Binding residue
(original residue number in PDB)		R178 H190 D191 S192
Binding residue
(residue number reindexed from 1)		R157 H169 D170 S171
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
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Biological Process
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Cellular Component
External links
PDB RCSB:4aun, PDBe:4aun, PDBj:4aun
PDBsum4aun
PubMed23519415
UniProtM4GGR8

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