Structure of PDB 4njb Chain A Binding Site BS03

Receptor Information
>4njb 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 ID3OP
InChIInChI=1S/C10H8N2O/c1-3-9(7-11-5-1)13-10-4-2-6-12-8-10/h1-8H
InChIKeyVZUJTDYSGISPLP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cnc1)Oc2cccnc2
CACTVS 3.385O(c1cccnc1)c2cccnc2
ACDLabs 12.01O(c1cnccc1)c2cccnc2
FormulaC10 H8 N2 O
Name3,3'-oxydipyridine
ChEMBLCHEMBL117680
DrugBank
ZINC
PDB chain4njb Chain A Residue 623 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4njb Crystal structure of the complex of lactoperoxidase from bovine with 3,3-oxydipyridine at 2.31 A resolution
Resolution2.31 Å
Binding residue
(original residue number in PDB)		H109 F254 R255 E258 F381
Binding residue
(residue number reindexed from 1)		H109 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:4njb, PDBe:4njb, PDBj:4njb
PDBsum4njb
PubMed
UniProtP80025|PERL_BOVIN Lactoperoxidase (Gene Name=LPO)

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