Structure of PDB 3r5o Chain A Binding Site BS03

Receptor Information
>3r5o 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 IDEUG
InChIInChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+
InChIKeyBJIOGJUNALELMI-ONEGZZNKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2C/C=C/c1ccc(c(c1)OC)O
CACTVS 3.370COc1cc(C=CC)ccc1O
ACDLabs 12.01Oc1ccc(cc1OC)/C=C/C
OpenEye OEToolkits 1.7.2CC=Cc1ccc(c(c1)OC)O
CACTVS 3.370COc1cc(\C=C\C)ccc1O
FormulaC10 H12 O2
Name2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol;
Isoeugenol
ChEMBLCHEMBL193598
DrugBank
ZINCZINC000000391122
PDB chain3r5o Chain A Residue 597 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r5o Crystal structure of the complex of bovine lactoperoxidase with 4-allyl-2-methoxyphenol at 2.6 A resolution
Resolution2.6 Å
Binding residue
(original residue number in PDB)		F254 R255 E258 F381
Binding residue
(residue number reindexed from 1)		F254 R255 E258 F381
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:3r5o, PDBe:3r5o, PDBj:3r5o
PDBsum3r5o
PubMed
UniProtP80025|PERL_BOVIN Lactoperoxidase (Gene Name=LPO)

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