Structure of PDB 5syj Chain A Binding Site BS02

Receptor Information
>5syj Chain A (length=713) Species: 320372 (Burkholderia pseudomallei 1710b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTSNRDWWPNQLDLSILHRHSSLSDPMGKDFNYAQAFEKLDLAAVKRDLH
ALMTTSQDWWPADFGHYGGLFIRMAWHSAGTYRTADGRGGAGEGQQRFAP
LNSWPANANLDKARRLLWPIKQKYGRAISWADLLILTGNVALESMGFKTF
GFAGGRADTWEPEDVYWGSEKIWLELSGGPNSRYSGDRQLENPLAAVQMG
LIYVNPEGPDGNPDPVAAARDIRDTFARMAMNDEETVALIAGGHTFGKTH
GAGPASNVGAEPEAAGIEAQGLGWKSAYRTGKGADAITSGLEVTWTTTPT
QWSHNFFENLFGYEWELTKSPAGAHQWVAKGADAVIPDAFDPSKKHRPTM
LTTDLSLRFDPAYEKISRRFHENPEQFADAFARAWFKLTHRDMGPRARYL
GPEVPAEVLLWQDPIPAVDHPLIDAADAAELKAKVLASGLTVSQLVSTAW
AAASTFRGSDKRGGANGARIRLAPQKDWEANQPEQLAAVLETLEAIRTAF
NGAQRGGKQVSLADLIVLAGCAGVEQAAKNAGHAVTVPFAPGRADASQEQ
TDVESMAVLEPVADGFRNYLKGKYRVPAEVLLVDKAQLLTLSAPEMTVLL
GGLRVLGANVGQSRHGVFTAREQALTNDFFVNLLDMGTEWKPTAADADVF
EGRDRATGELKWTGTRVDLVFGSHSQLRALAEVYGSADAQEKFVRDFVAV
WNKVMNLDRFDLA
Ligand information
Ligand IDNIZ
InChIInChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
InChIKeyQRXWMOHMRWLFEY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cnccc1C(=O)NN
ACDLabs 12.01O=C(NN)c1ccncc1
CACTVS 3.370NNC(=O)c1ccncc1
FormulaC6 H7 N3 O
Namepyridine-4-carbohydrazide;
isonicotinic acid hydrazid
ChEMBLCHEMBL64
DrugBankDB00951
ZINCZINC000000001590
PDB chain5syj Chain A Residue 809 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5syj Binding of the antitubercular pro-drug isoniazid in the heme access channel of catalase-peroxidase (KatG). A combined structural and metadynamics investigation.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		R123 E128 E198 G493 S494 Q622
Binding residue
(residue number reindexed from 1)		R88 E93 E163 G458 S459 Q587
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R108 H112 H279 W330 D389
Catalytic site (residue number reindexed from 1) R73 H77 H244 W295 D354
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:5syj, PDBe:5syj, PDBj:5syj
PDBsum5syj
PubMed24568093
UniProtQ3JNW6|KATG_BURP1 Catalase-peroxidase (Gene Name=katG)

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