Structure of PDB 1hpu Chain B Binding Site BS02

Receptor Information
>1hpu Chain B (length=525) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YEQDKTYKITVLHTNDHHGHFWRNEYGEYGLAAQKTLVDGIRKEVAAEGG
SVLLLSGGDINTGVPESDLQDAEPDFRGMNLVGYDAMAIGNHEFDNPLTV
LRQQEKWAKFPLLSANIYQKSTGERLFKPWALFKRQDLKIAVIGLTTDDT
AKIGNPEYFTDIEFRKPADEAKLVIQELQQTEKPDIIIAATHMGHYDNGE
HGSNAPGDVEMARALPAGSLAMIVGGHSQDPVCMAAENKKQVDYVPGTPC
KPDQQNGIWIVQAHEWGKYVGRADFEFRNGEMKMVNYQLIPVNLKKKVTW
EDGKSERVLYTPEIAENQQMISLLSPFQNKGKAQLEVKIGETNGRLEGDR
DKVRFVQTNMGRLILAAQMDRTGADFAVMSGGGIRDSIEAGDISYKNVLK
VQPFGNVVVYADMTGKEVIDYLTAVAQMKPDSGAYPQFANVSFVAKDGKL
NDLKIKGEPVDPAKTYRMATLNFNATGGDGYPRLDNKPGYVNTGFIDAEV
LKAYIQKSSPLDVSVYEPKGEVSWQ
Ligand information
Ligand IDMN
InChIInChI=1S/Mn/q+2
InChIKeyWAEMQWOKJMHJLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mn+2]
CACTVS 3.341[Mn++]
FormulaMn
NameMANGANESE (II) ION
ChEMBL
DrugBankDB06757
ZINC
PDB chain1hpu Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1hpu Mechanism of hydrolysis of phosphate esters by the dimetal center of 5'-nucleotidase based on crystal structures.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		D41 H43 D84 Q254
Binding residue
(residue number reindexed from 1)		D16 H18 D59 Q229
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 R350 R354 R385
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:0008252 nucleotidase activity
GO:0008253 5'-nucleotidase activity
GO:0008768 UDP-sugar diphosphatase activity
GO:0016787 hydrolase activity
GO:0016788 hydrolase activity, acting on ester bonds
GO:0046872 metal ion binding
GO:0106411 XMP 5'-nucleosidase activity
Biological Process
GO:0009166 nucleotide catabolic process
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
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:1hpu, PDBe:1hpu, PDBj:1hpu
PDBsum1hpu
PubMed11491293
UniProtP07024|USHA_ECOLI Protein UshA (Gene Name=ushA)

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