Structure of PDB 2iuf Chain A Binding Site BS02

Receptor Information
>2iuf Chain A (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 IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain2iuf Chain A Residue 1696 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2iuf The Structures and Electronic Configuration of Compound I Intermediates of Helicobacter Pylori and Penicillium Vitale Catalases Determined by X-Ray Crystallography and Qm/Mm Density Functional Theory Calculations.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		S653 R655 V658
Binding residue
(residue number reindexed from 1)		S652 R654 V657
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H64 N137 Q328
Catalytic site (residue number reindexed from 1) H63 N136 Q327
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:2iuf, PDBe:2iuf, PDBj:2iuf
PDBsum2iuf
PubMed17358056
UniProtD9N167

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