Structure of PDB 4aul Chain D Binding Site BS03

Receptor Information
>4aul Chain D (length=671) Species: 85995 (Mycothermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPLAAYEVDDSTGYLTSDVGGPIQDQTSLKAGIRGPTLLEDFMFRQKIQH
FDHERVPERAVNARGAGAHGTFTSYADWSNITAASFLNATGKQTPVFVRF
STVAGSRGSADTARDVHGFATRFYTDEGNFDIVGNNIPVFFIQDAIQFPD
LIHSVKPRPDNEIPQAATAHDSAWDFFSQQPSTMHTLFWAMSGHGIPRSY
RHMDGFGVHTFRFVKDDGSSKLIKWHFKSRQGKASLVWEEAQVLSGKNAD
FHRQDLWDAIESGNGPEWDVCVQIVDESQAQAFGFDLLDPTKIIPEEYAP
LTKLGLLKLDRNPTNYFAETEQVMFQPGHIVRGIDFTEDPLLQGRLFSYL
DTQLNRNGGPNFEQLPINMPRVPIHNNNRDGAGQMFIHRNKYPYTPNTLN
SGYPRQANQNAGRGFFTAPGRTASGALVREVSPTFNDHWSQPRLFFNSLT
PVEQQFLVNAMRFEISLVKSEEVKKNVLTQLNRVSHDVAVRVAAAIGLGA
PDADDTYYHNNKTAGVSIVGSGPLPTIKTLRVGILATTSESSALDQAAQL
RTRLEKDGLVVTVVAETLREGVDQTYSTADATGFDGVVVVDGAAALFSSP
LFPTGRPLQIFVDAYRWGKPVGVCGSEVLDAADVPEDGDGVYSEESVDMF
VEEFEKGLATFRFTDRFALDS
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 chain4aul Chain D Residue 1700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4aul Structure, Recombinant Expression and Mutagenesis Studies of the Catalase with Oxidase Activity from Scytalidium Thermophilum
Resolution1.5 Å
Binding residue
(original residue number in PDB)		S255 F476
Binding residue
(residue number reindexed from 1)		S235 F456
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N82 N155 Q346
Catalytic site (residue number reindexed from 1) N62 N135 Q326
Enzyme Commision number 1.11.1.6: catalase.
Gene Ontology
Molecular Function
GO:0004096 catalase activity
GO:0004097 catechol oxidase 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:4aul, PDBe:4aul, PDBj:4aul
PDBsum4aul
PubMed23519415
UniProtM4GGR6

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