Structure of PDB 1ush Chain A Binding Site BS03

Receptor Information
>1ush Chain A (length=515) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YEQDKTYKITVLHTNDHHGHFWRNEYGEYGLAAQKTLVDGIRKEVAAEGG
SVLLLSGGDINTGVPESDLQDAEPDFRGMNLVGYDAMAIGNHEFDNPLTV
LRQQEKWAKFPLLSANIYQKSTGERLFKPWALFKRQDLKIAVIGLTTDDT
AKIGNPEYFTDIEFRKPADEAKLVIQELQQTEKPDIIIAATHMGHYDNGE
HGSNAPGDVEMARALPAGSLAMIVGGHSQDPVCMAAENKKQVDYVPGTPC
KPDQQNGIWIVQAHEWGKYVGRADFEFRNGEMKMVNYQLIPVNLKKRVLY
TPEIAENQQMISLLSPFQNKGKAQLEVKIGETNGRLEGDRDKVRFVQTNM
GRLILAAQMDRTGADFAVMSGGGIRDSIEAGDISYKNVLKVQPFGNVVVY
ADMTGKEVIDYLTAVAQMKPDSGAYPQFANVSFVAKDGKLNDLKIKGEPV
DPAKTYRMATLNFNATGGDGYPRLDNKPGYVNTGFIDAEVLKAYIQKSSP
LDVSVYEPKGEVSWQ
Ligand information
Ligand IDCO3
InChIInChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2
InChIKeyBVKZGUZCCUSVTD-UHFFFAOYSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(=O)([O-])[O-]
ACDLabs 10.04
CACTVS 3.341		[O-]C([O-])=O
FormulaC O3
NameCARBONATE ION
ChEMBL
DrugBankDB14531
ZINC
PDB chain1ush Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1ush X-ray structure of the Escherichia coli periplasmic 5'-nucleotidase containing a dimetal catalytic site.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		D84 N116 H117 H252 T518
Binding residue
(residue number reindexed from 1)		D59 N91 H92 H227 T483
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D41 H43 D84 N116 H117 D120 H217 H252 Q254 R375 R379 R410
Catalytic site (residue number reindexed from 1) D16 H18 D59 N91 H92 D95 H192 H227 Q229 R340 R344 R375
Enzyme Commision number 3.1.3.5: 5'-nucleotidase.
3.6.1.45: UDP-sugar diphosphatase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016787 hydrolase activity
GO:0016788 hydrolase activity, acting on ester bonds
GO:0046872 metal ion binding
Biological Process
GO:0009166 nucleotide catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1ush, PDBe:1ush, PDBj:1ush
PDBsum1ush
PubMed10331872
UniProtP07024|USHA_ECOLI Protein UshA (Gene Name=ushA)

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