Structure of PDB 3i6n Chain A Binding Site BS02

Receptor Information
>3i6n Chain A (length=595) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SWEVGCGAPVPLVKCDENSPYRTITGDCNNRRSPALGAANRALARWLPAE
YEDGLALPFGWTQRKTRNGFRVPLAREVSNKIVGYLDEEGVLDQNRSLLF
MQWGQIVDHDLDFAPETELGSNEHSKTQCEEYCIQGDNCFPIMFPKNDPK
LKTQGKCMPFFRAGFVCPTPPYQSLAREQINAVTSFLDASLVYGSEPSLA
SRLRNLSSPLGLMAVNQEAWDHGLAYLPFNNKKPSPCEFINTTARVPCFL
AGDFRASEQILLATAHTLLLREHNRLARELKKLNPHWNGEKLYQEARKIL
GAFIQIITFRDYLPIVLGSEMQKWIPPYQGYNNSVDPRISNVFTFAFRFG
HMEVPSTVSRLDENYQPWGPEAELPLHTLFFNTWRIIKDGGIDPLVRGLL
AKKSKLMNQDKMVTSELRNKLFQPTHKIHGFDLAAINLQRCRDHGMPGYN
SWRGFCGLSQPKTLKGLQTVLKNKILAKKLMDLYKTPDNIDIWIGGNAEP
MVERGRVGPLLACLLGRQFQQIRDGDRFWWENPGVFTEKQRDSLQKVSFS
RLICDNTHITKVPLHAFQANNYPHDFVDCSTVDKLDLSPWASREN
Ligand information
Ligand IDISZ
InChIInChI=1S/C6H5N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4,7H/b9-7+
InChIKeyQFLYISKABRUWCS-VQHVLOKHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=N/C(=O)c1ccncc1
ACDLabs 10.04O=C(N=[N@H])c1ccncc1
CACTVS 3.341N=NC(=O)c1ccncc1
OpenEye OEToolkits 1.5.0[H]N=NC(=O)c1ccncc1
FormulaC6 H5 N3 O
Name4-(DIAZENYLCARBONYL)PYRIDINE;
ISONIAZID;
TUBAZID;
RIMITSID;
ISONICOTINYLHYDRAZINE;
LANIZID;
NYDRAZID
ChEMBL
DrugBank
ZINC
PDB chain3i6n Chain A Residue 607 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3i6n Mode of binding of the tuberculosis prodrug isoniazid to heme peroxidases: binding studies and crystal structure of bovine lactoperoxidase with isoniazid at 2.7 A resolution.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		H109 R255 E258 F381 P424
Binding residue
(residue number reindexed from 1)		H109 R255 E258 F381 P424
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q105 D108 H109 D110 T184 F186 D188 S190 R255 E258 H351
Catalytic site (residue number reindexed from 1) Q105 D108 H109 D110 T184 F186 D188 S190 R255 E258 H351
Enzyme Commision number 1.11.1.7: peroxidase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0020037 heme binding
Biological Process
GO:0006979 response to oxidative stress

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3i6n, PDBe:3i6n, PDBj:3i6n
PDBsum3i6n
PubMed19907057
UniProtP80025|PERL_BOVIN Lactoperoxidase (Gene Name=LPO)

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