Structure of PDB 4msf Chain A Binding Site BS03

Receptor Information
>4msf 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 ID3HY
InChIInChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2
InChIKeyOKVJCVWFVRATSG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCc1cccc(O)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)O)CO
ACDLabs 12.01OCc1cc(O)ccc1
FormulaC7 H8 O2
Name3-(hydroxymethyl)phenol
ChEMBLCHEMBL3337531
DrugBank
ZINCZINC000000388761
PDB chain4msf Chain A Residue 627 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4msf Crystal structure of the complex of goat lactoperoxidase with 3-hydroxymethyl phenol at 1.98 Angstrom resolution
Resolution1.98 Å
Binding residue
(original residue number in PDB)		R255 E258 F381
Binding residue
(residue number reindexed from 1)		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:4msf, PDBe:4msf, PDBj:4msf
PDBsum4msf
PubMed
UniProtA0A452E9Y6|PERL_CAPHI Lactoperoxidase (Gene Name=LPO)

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