Structure of PDB 5ff1 Chain A Binding Site BS01

Receptor Information
>5ff1 Chain A (length=595) Species: 9925 (Capra hircus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SWEVGCGAPVPLVTCDEQSPYRTITGDCNNRRSPALGAANRALARWLPAE
YEDGLAVPFGWTQRKTRNGFRVPLAREVSNKIVGYLDEEGVLDQNRSLLF
MQWGQIVDHDLDFAPETELGSSEHSKVQCEEYCVQGDECFPIMFPKNDPK
LKTQGKCMPFFRAGFVCPTPPYQSLARDQINAVTSFLDASLVYGSEPSLA
SRLRNLSSPLGLMAVNQEAWDHGLAYPPFNNVKPSPCEFINTTAHVPCFQ
AGDSRASEQILLATVHTLLLREHNRLARELKRLNPHWDGEMLYQEARKIL
GAFIQIITFRDYLPIVLGSEMQKWIPPYQGYNNSVDPRISNVFTFAFRFG
HMEVPSTVSRLDENYQPWGPEAELPLHTLFFNTWRIIKDGGIDPLVRGLL
AKNSKLMNQNKMVTSELRNKLFQPTHKVHGFDLAAINLQRCRDHGMPGYN
SWRGFCGLSQPKTLKGLQAVLKNKVLAKKLLDLYKTPDNIDIWIGGNAEP
MVERGRVGPLLACLLGRQFQQIRDGDRFWWENPGVFTEKQRDSLQKVSFS
RLICDNTHITKVPLHAFQANNYPHDFVDCSAVDKLDLSPWASREN
Ligand information
Ligand IDMMZ
InChIInChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
InChIKeyPMRYVIKBURPHAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CN1C=CNC1=S
ACDLabs 10.04S=C1N(C=CN1)C
FormulaC4 H6 N2 S
Name1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE;
METHIMAZOLE
ChEMBLCHEMBL1515
DrugBankDB00763
ZINCZINC000001187543
PDB chain5ff1 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ff1 Dual binding mode of antithyroid drug methimazole to mammalian heme peroxidases - structural determination of the lactoperoxidase-methimazole complex at 1.97 angstrom resolution.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		Q105 H109 R255 E258
Binding residue
(residue number reindexed from 1)		Q105 H109 R255 E258
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5ff1, PDBe:5ff1, PDBj:5ff1
PDBsum5ff1
PubMed27398304
UniProtA0A452E9Y6|PERL_CAPHI Lactoperoxidase (Gene Name=LPO)

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