Structure of PDB 1up8 Chain A Binding Site BS01

Receptor Information
>1up8 Chain A (length=597) Species: 78447 (Corallina pilulifera) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIPADNLQSRAKASFDTRVAAAELALNRGVVPSFANGEELLYRNPDPDNT
DPSFIASFTKGLPHDDNGAIIDPDDFLAFVRAINSGDEKEIADLTLGPAR
DPETGLPIWRSDLANSLELEVRGWENSSAGLTFDLEGPDAQSIAMPPAPV
LTSPELVAEIAELYLMALGREIEFSEFDSPKNAEYIQFAIDQLNGLEWFN
TPAKLGDPPAEIRRRRGEVTVGNLFRGILPGSEVGPYLSQYIIVGSKQIG
SATVGNKTLVSPNAADEFDGEIAYGSITISQRVRIATPGRDFMTDLKVFL
DVQDAADFRGFESYEPGARLIRTIRDLATWVHFDALYEAYLNACLILLAN
GVPFDPNLPFQQEDKLDNQDVFVNFGSAHVLSLVTEVATRALKAVRYQKF
NIHRRLRPEATGGLISVNKIAAQKGESIFPEVDLAVEELGDILEKAEISN
RKQNIADGDPDPDPSFLLPMAFAEGSPFHPSYGSGHAVVAGACVTILKAF
FDSGIEIDQVFEVDKDEDKLVKSSFKGTLTVAGELNKLADNIAIGRNMAG
VHYFSDQFESLLLGEQVAIGILEEQSLTYGENFFFNLPKFDGTTIQI
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 chain1up8 Chain A Residue 599 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1up8 Enhancing Effect of Calcium and Vanadium Ions on Thermal Stability of Bromoperoxidase from Corallina Pilulifera.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F360 Q362 D364 D367 Q369
Binding residue
(residue number reindexed from 1)		F360 Q362 D364 D367 Q369
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K399 R407 H479 S484 G485 H486 R546 H552 D556
Catalytic site (residue number reindexed from 1) K399 R407 H479 S484 G485 H486 R546 H552 D556
Enzyme Commision number 1.11.1.18: bromide peroxidase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0019806 bromide peroxidase activity
GO:0046872 metal ion binding
Biological Process
GO:0098869 cellular oxidant detoxification

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Molecular Function
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Biological Process
External links
PDB RCSB:1up8, PDBe:1up8, PDBj:1up8
PDBsum1up8
PubMed15776268
UniProtO81959|PRXV_CORPI Vanadium-dependent bromoperoxidase

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