Structure of PDB 2xf2 Chain E Binding Site BS02

Receptor Information
>2xf2 Chain E (length=688) Species: 5079 (Penicillium janthinellum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQFLSQFYLNDQDVYLTSNVGGPIQDENSLSAGQRGATLLQDFIFREKIQ
RFDHERVPERAVHARGTGAHGTFTSYGDWSNLTAASFLSAEGKETPMFTR
FSTVAGSRGSADTARDVHGFATRFYTDEGNFDIVGNNIPVFFIQDAILFP
DLIHAVKPRGDNQIPQAATAHDSAWDFFSQQPSVLHTLLWAMAGHGIPRS
FRHVNGFGVHTFRLVTDDGKTKLVKFHWKGLQGKASFVWEEAQQTAGKNA
DFMRQDLFQSIQAGRFPEWELGVQIMQEQDQLKFGFDLLDPTKIVPEELV
PVTILGKMQLNRNPMNYFAETEQVMFQPGHIVRGVDFTEDPLLQGRLFSY
LDTQLNRHGGPNFEQLPINRPRAPIHNNNRDGAGQMFIPLDPNAYSPNTE
NKGSPKQANETVGKGFFTAPERTASGKLQRTLSTTFENNWSQPRLFWNSL
VNAQKEFIVDAMRFETSNVSSSVVRDDVIIQLNRISDNLATRVASAIGVE
APKPNSSFYHDNTTAHIGAFGEKLAKLDGLKVGLLASVNKPASIAQGAKL
QVALSSVGVDVVVVAERMANNVDETYSASDAVQFDAVVVADGAEGLFGAD
SFTVEPSAGSGASTLYPAGRPLNILLDAFRFGKTVGALGSGSDALESGQI
SSERQGVYTGKNAGDAFAKDIKSGLSTFKFLDRFAVDE
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 chain2xf2 Chain E Residue 695 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xf2 X-Ray Investigation of Penicillium Vitale Catalase Inhibited by Aminotriazole
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H64 N137 F142 F150
Binding residue
(residue number reindexed from 1)		H63 N136 F141 F149
Annotation score1
Enzymatic activity
Enzyme Commision number 1.11.1.6: catalase.
Gene Ontology
Molecular Function
GO:0004096 catalase activity
GO:0004601 peroxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006979 response to oxidative stress
GO:0042744 hydrogen peroxide catabolic process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2xf2, PDBe:2xf2, PDBj:2xf2
PDBsum2xf2
PubMed
UniProtD9N167

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