Structure of PDB 3mwb Chain B Binding Site BS01

Receptor Information

>3mwb Chain B (length=303) Species: 290340 (Paenarthrobacter aurescens TC1)

VTYTFLGPQGTFTEAALMQVPGAADATRIPCTNVNTALERVRAGEADAAM
VPIENSVEGGVTATLDAIATGQELRIIREALVPITFVLVARPGVELSDIK
RISTHGHAWAQCRLWVDEHLPNADYVPGSSTAASAMGLLEDDAPYEAAIC
APLIAAEQPGLNVLAEDIGDNPDAVTRFILVSRPGALPERTGADKTTVVV
PLPEDHPGALMEILDQFASRGVNLSRIESRPTLGHYFFSIDADGHATDSR
VADALAGLHRISPATRFLGSYARADKQPAVVAPHTSDAAFASAHAWVDSI
LKG

Ligand information

• Ligand ID: PHE
• InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
• InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
• SMILES:
  CACTVS 3.341: N[CH](Cc1ccccc1)C(O)=O
  CACTVS 3.341: N[C@@H](Cc1ccccc1)C(O)=O
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)CC(C(=O)O)N
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)C[C@@H](C(=O)O)N
  ACDLabs 10.04: O=C(O)C(N)Cc1ccccc1
• Formula: C9 H11 N O2
• Name: PHENYLALANINE
• ChEMBL: CHEMBL301523
• DrugBank: DB00120
• ZINC: ZINC000000105196
• PDB chain: 3mwb Chain B Residue 311

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3mwb The Crystal Structure of Prephenate dehydratase in complex with L-Phe from Arthrobacter aurescens to 2.0A
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): D208 H209 L213 Y242 F244
• Binding residue (residue number reindexed from 1): D205 H206 L210 Y236 F238
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): T179 F181
• Catalytic site (residue number reindexed from 1): T176 F178
• Enzyme Commision number: 4.2.1.51: prephenate dehydratase.

Gene Ontology

Molecular Function

• GO:0004106 chorismate mutase activity
• GO:0004664 prephenate dehydratase activity
• GO:0016829 lyase activity
• GO:0016836 hydro-lyase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0009094 L-phenylalanine biosynthetic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:3mwb, PDBe:3mwb, PDBj:3mwb
• PDBsum: 3mwb
• UniProt: A1R118