Structure of PDB 5kqi Chain A Binding Site BS02

Receptor Information
>5kqi Chain A (length=714) Species: 320372 (Burkholderia pseudomallei 1710b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NGTSNRDWWPNQLDLSILHRHSSLSDPMGKDFNYAQAFEKLDLAAVKRDL
HALMTTSQDWWPADFGHYGGLFIRMAWHSAGTYRTADGRGGAGEGQQRFA
PLNSWPDNANLDKARRLLWPIKQKYGRAISWADLLILTGNVALESMGFKT
FGFAGGRADTWEPEDVYWGSEKIWLELSGGPNSRYSGDRQLENPLAAVQM
GLIYVNPEGPDGNPDPVAAARDIRDTFARMAMNDEETVALIAGGHTFGKT
HGAGPASNVGAEPEAAGIEAQGLGWKSAYRTGKGADAITSGDEVTWTTTP
TQWSHNFFENLFGYEWELTKSPAGAHQWVAKGADAVIPDAFDPSKKHRPT
MLTTDLSLRFDPAYEKISRRFHENPEQFADAFARAWFKLTHRDMGPRARY
LGPEVPAEVLLWQDPIPAVDHPLIDAADAAELKAKVLASGLTVSQLVSTA
WAAASTFRGSDKRGGANGARIRLAPQKDWEANQPEQLAAVLETLEAIRTA
FNGAQRGGKQVSLADLIVLAGCAGVEQAAKNAGHAVTVPFAPGRADASQE
QTDVESMAVLEPVADGFRNYLKGKYRVPAEVLLVDKAQLLTLSAPEMTVL
LGGLRVLGANVGQSRHGVFTAREQALTNDFFVNLLDMGTEWKPTAADADV
FEGRDRATGELKWTGTRVDLVFGSHSQLRALAEVYGSADAQEKFVRDFVA
VWNKVMNLDRFDLA
Ligand information
Ligand IDOXY
InChIInChI=1S/O2/c1-2
InChIKeyMYMOFIZGZYHOMD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		O=O
FormulaO2
NameOXYGEN MOLECULE
ChEMBLCHEMBL1234886
DrugBankDB09140
ZINC
PDB chain5kqi Chain A Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kqi The Catalase Activity of Catalase-Peroxidases Is Modulated by Changes in the pKa of the Distal Histidine.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		R108 H112
Binding residue
(residue number reindexed from 1)		R74 H78
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R108 H112 H279 W330 D389
Catalytic site (residue number reindexed from 1) R74 H78 H245 W296 D355
Enzyme Commision number 1.11.1.21: catalase peroxidase.
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:0070301 cellular response to hydrogen peroxide
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:5kqi, PDBe:5kqi, PDBj:5kqi
PDBsum5kqi
PubMed28409923
UniProtQ3JNW6|KATG_BURP1 Catalase-peroxidase (Gene Name=katG)

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