Structure of PDB 4qjq Chain A Binding Site BS03

Receptor Information
>4qjq 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 IDOTR
InChIInChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1
InChIKeyQHGUCRYDKWKLMG-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC[CH](O)c1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(CN)O)O
CACTVS 3.341NC[C@H](O)c1ccc(O)cc1
ACDLabs 10.04OC(c1ccc(O)cc1)CN
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@H](CN)O)O
FormulaC8 H11 N O2
Name4-(2R-AMINO-1-HYDROXYETHYL)PHENOL;
R-OCTOPAMINE
ChEMBLCHEMBL1160703
DrugBank
ZINCZINC000000388198
PDB chain4qjq Chain A Residue 614 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4qjq Crystal structure of goat lactoperoxidase in complex with octopamine at 2.1 Angstrom resolution
Resolution2.1 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

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Molecular Function
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Biological Process
External links
PDB RCSB:4qjq, PDBe:4qjq, PDBj:4qjq
PDBsum4qjq
PubMed
UniProtA0A452E9Y6|PERL_CAPHI Lactoperoxidase (Gene Name=LPO)

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