Structure of PDB 4pae Chain A Binding Site BS02

Receptor Information
>4pae Chain A (length=707) Species: 1140 (Synechococcus elongatus PCC 7942 = FACHB-805) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HGGATTVNISTAEWWPKALNLDILSQHDRKTNPMGPDFNYQEEVKKLDVA
ALKQDLQALMTDSQDWFPADWGHYGGLMIRLTWHAAGTYRIADGRGGAGT
GNQRFAPLNSWPDNTNLDKARRLLWPIKQKYGNKLSWADLIAYAGTIAYE
SMGLKTFGFAFGREDIWHPEKDIYWGPEKEWVPPSTNPNSRYTGDRELEN
PLAAVTMGLIYVNPEGVDGNPDPLKTAHDVRVTFARMAMNDEETVALTAG
GHTVGKCHGNGNAALLGPEPEGADVEDQGLGWINKTQSGIGRNAVTSGLE
GAWTPHPTQWDNGYFRMLLNYDWELKKSPAGAWQWEPINPREEDLPVDVE
DPSIRRNLVMTDADMAMKMDPEYRKISERFYQDPAYFADVFARAWFKLTH
RDMGPKARYIGPDVPQEDLIWQDPIPAGNRNYDVQAVKDRIAASGLSISE
LVSTAWDSARTYRNSDKRGGANGARIRLAPQKDWEGNEPDRLAKVLAVLE
GIAAATGASVADVIVLAGNVGVEQAARAAGVEIVLPFAPGRGDATAEQTD
TESFAVLEPIHDGYRNWLKQDYAATPEELLLDRTQLLGLTAPEMTVLIGG
LRVLGTNHGGTKHGVFTDREGVLTNDFFVNLTDMNYLWKPAGKNLYEICD
RKTNQVKWTATRVDLVFGSNSILRAYSELYAQDDNKEKFVRDFVAAWTKV
MNADRFD
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 chain4pae 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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PDB4pae Crystal structure of the catalase-peroxidase KatG W78F mutant from Synechococcus elongatus PCC7942 in complex with the antitubercular pro-drug isoniazid.
Resolution3.206 Å
Binding residue
(original residue number in PDB)		F78 A80 D81 L88 H269
Binding residue
(residue number reindexed from 1)		F67 A69 D70 L77 H258
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R91 H95 H263 W314 D375
Catalytic site (residue number reindexed from 1) R80 H84 H252 W303 D364
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:4pae, PDBe:4pae, PDBj:4pae
PDBsum4pae
PubMed25479089
UniProtQ31MN3|KATG_SYNE7 Catalase-peroxidase (Gene Name=katG)

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