Structure of PDB 2rdx Chain F Binding Site BS01

Receptor Information

>2rdx Chain F (length=369) Species: 89187 (Roseovarius nubinhibens ISM)

SLRITRIRLYKTDLPYVDGSYGWGAGNAITVARASVVVIDTDAGLQGCGE
FTPCGENYMIAHSEGVDAFARLAAPQLLGQDPRQVARMERLMDHLVQGHG
YAKAPFDAAFWDILGQATGQPVWMLLGGKLCDGAPMYRVAPQRSEAETRA
ELARHRAAGYRQFQIKVGADWQSDIDRIRACLPLLEPGEKAMADANQGWR
VDNAIRLARATRDLDYILEQPCRSYEECQQVRRVADQPMKLDECVTGLHM
AQRIVADRGAEICCLKISNLGGLSKARRTRDFLIDNRMPVVAEDSWGGEI
ASAAVAHFAASTPEEFLINSTDLMNYNTRSTGLGGPTVHQGRLYASDTPG
LGVTPDFNSLGAPVADWAL

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 2rdx Chain F Residue 378

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2rdx Crystal structure of mandelate racemase/muconate lactonizing enzyme from Roseovarius nubinhibens ISM.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): D193 E218 D241
• Binding residue (residue number reindexed from 1): D194 E219 D242
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): Y20 V138 Q163 K165 D175 D193 E218 D241 E242 K265 E292 D293 S294 N318 S319 T320
• Catalytic site (residue number reindexed from 1): Y21 V139 Q164 K166 D176 D194 E219 D242 E243 K266 E293 D294 S295 N319 S320 T321

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:2rdx, PDBe:2rdx, PDBj:2rdx
• PDBsum: 2rdx
• UniProt: A3SNF8