Structure of PDB 4ap9 Chain D Binding Site BS01

Receptor Information

>4ap9 Chain D (length=200) Species: 342948 (Thermococcus onnurineus)

GAMDPQFMKKVAVIDIEGTLTDFEFWREMARITGKREIEELLEKGLSGEV
EWLDSLLKRVGLIRGIDEGTFLRTREKVNVSPEARELVETLREKGFKVVL
ISGSFEEVLEPFKELGDEFMANRAIFEDGKFQGIRLRFRDKGEFLKRFRD
GFILAMGDGYADAKMFERADMGIAVGREIPGADLLVKDLKELVDFIKNLK

Ligand information

• Ligand ID: 1PS
• InChI: InChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: REEBJQTUIJTGAL-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [O-][S](=O)(=O)CCC[n+]1ccccc1
  ACDLabs 10.04: [O-]S(=O)(=O)CCC[n+]1ccccc1
  OpenEye OEToolkits 1.5.0: c1cc[n+](cc1)CCCS(=O)(=O)[O-]
• Formula: C8 H11 N O3 S
• Name: 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE;
  1-(3-SULFOPROPYL) PYRIDINIUM;
  PPS
• PDB chain: 4ap9 Chain D Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ap9 Identification of a Novel Ligand Binding Site in Phosphoserine Phosphatase from the Hyperthermophilic Archaeon Thermococcus Onnurineus.
• Resolution: 1.783 Å
• Binding residue (original residue number in PDB): L39 W45 D133 K134 Y153
• Binding residue (residue number reindexed from 1): L46 W52 D140 K141 Y160
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D8 I9 E10 G96 K134 D155
• Catalytic site (residue number reindexed from 1): D15 I16 E17 G103 K141 D162
• Enzyme Commision number: 3.1.3.3: phosphoserine phosphatase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006564 L-serine biosynthetic process
• GO:0016311 dephosphorylation

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:4ap9, PDBe:4ap9, PDBj:4ap9
• PDBsum: 4ap9
• PubMed: 23239422
• UniProt: B6YX36