Structure of PDB 2dws Chain A Binding Site BS01

Receptor Information
>2dws Chain A (length=328) Species: 1063 (Cereibacter sphaeroides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPRVKHTLVPPPFAHAHEQVAASGPVINEFEMRIIEKEVQLDEDAYLQAM
TFDGSIPGPLMIVHEGDYVELTLINPPENTMPHNIDFHAATGALGGGGLT
LINPGEKVVLRFKATRAGAFVYHCAPGGPMIPWHVVSGMAGCIMVLPRDG
LKDHEGKPVRYDTVYYIGESDHYIPKDEDGTYMRFSDPSEGYEDMVAVMD
TLIPSHIVFNGAVGALTGEGALKAKVGDNVLFVHSQPNRDSRPHLIGGHG
DLVWETGKFHNAPERDLETWFIRGGSAGAALYKFLQPGVYAYVNHNLIEA
VHKGATAHVLVEGEWDNDLMEQVVAPVG
Ligand information
Ligand IDCU
InChIInChI=1S/Cu/q+2
InChIKeyJPVYNHNXODAKFH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Cu+2]
CACTVS 3.341[Cu++]
FormulaCu
NameCOPPER (II) ION
ChEMBL
DrugBankDB14552
ZINC
PDB chain2dws Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2dws pH Dependence of Copper Geometry, Reduction Potential, and Nitrite Affinity in Nitrite Reductase
Resolution1.85 Å
Binding residue
(original residue number in PDB)		H126 C167 H177 M182
Binding residue
(residue number reindexed from 1)		H83 C124 H134 M139
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H126 D129 H131 H166 C167 H177 M182 H287 E311 T312 H338
Catalytic site (residue number reindexed from 1) H83 D86 H88 H123 C124 H134 M139 H244 E268 T269 H295
Enzyme Commision number 1.7.2.1: nitrite reductase (NO-forming).
Gene Ontology
Molecular Function
GO:0005507 copper ion binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050421 nitrite reductase (NO-forming) activity
Biological Process
GO:0019333 denitrification pathway
GO:0042128 nitrate assimilation
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2dws, PDBe:2dws, PDBj:2dws
PDBsum2dws
PubMed17148448
UniProtQ53239|NIR_CERS5 Copper-containing nitrite reductase (Gene Name=nirK)

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