Structure of PDB 3krq Chain A Binding Site BS04

Receptor Information
>3krq 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 ID3TR
InChIInChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
InChIKeyKLSJWNVTNUYHDU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1[nH]nc(n1)N
CACTVS 3.341Nc1n[nH]cn1
ACDLabs 10.04n1c(nnc1)N
FormulaC2 H4 N4
Name3-AMINO-1,2,4-TRIAZOLE;
AMITROLE
ChEMBLCHEMBL232801
DrugBank
ZINCZINC000016889962
PDB chain3krq Chain A Residue 608 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3krq First structural evidence for the mode of diffusion of aromatic ligands and ligand-induced closure of the hydrophobic channel in heme peroxidases
Resolution2.25 Å
Binding residue
(original residue number in PDB)		F254 R255 F381
Binding residue
(residue number reindexed from 1)		F254 R255 F381
Annotation score1
Binding affinityMOAD: Kd=0.55uM
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:3krq, PDBe:3krq, PDBj:3krq
PDBsum3krq
PubMed20461536
UniProtP80025|PERL_BOVIN Lactoperoxidase (Gene Name=LPO)

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