Structure of PDB 1b85 Chain A Binding Site BS01

Receptor Information
>1b85 Chain A (length=348) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IEKRATCSNGKTVGDASCCAWFDVLDDIQQNLFHGGQCGAEAHESIRLVF
HDSIAISPAMEAQGKFGGGGADGSIMIFDDIETAFHPNIGLDEIVKLQKP
FVQKHGVTPGDFIAFAGAVALSNCPGAPQMNFFTGRAPATQPAPDGLVPE
PFHTVDQIINRVNDAGEFDELELVFMLSAHSVAAVNDVDPTVQGLPFDST
PGIFDSQFFVETQLRGTAFPGSGGNQGEVESPLPGEIRIQSDHTIARDSR
TACEWQSFVNNQSKLVDDFQFIFLALTQLGQDPNAMTDCSDVIPQSKPIP
GNLPFSFFPAGKTIKDVEQACAETPFPTLTTLPGPETSVQRIPPPPGA
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 chain1b85 Chain A Residue 1351 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1b85 Crystal structures of pristine and oxidatively processed lignin peroxidase expressed in Escherichia coli and of the W171F variant that eliminates the redox active tryptophan 171. Implications for the reaction mechanism.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		D48 G66 D68 S70
Binding residue
(residue number reindexed from 1)		D52 G70 D72 S74
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R43 H47 H176 F193 D238
Catalytic site (residue number reindexed from 1) R47 H51 H180 F197 D242
Enzyme Commision number 1.11.1.14: lignin peroxidase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0016690 diarylpropane peroxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0000302 response to reactive oxygen species
GO:0006979 response to oxidative stress
GO:0034599 cellular response to oxidative stress
GO:0042744 hydrogen peroxide catabolic process
GO:0046274 lignin catabolic process
GO:0098869 cellular oxidant detoxification

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Molecular Function
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Biological Process
External links
PDB RCSB:1b85, PDBe:1b85, PDBj:1b85
PDBsum1b85
PubMed11162097
UniProtP06181|LIG8_PHACH Ligninase H8 (Gene Name=LPOA)

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