Structure of PDB 3sqs Chain A Binding Site BS01

Receptor Information

>3sqs Chain A (length=386) Species: 398580 (Dinoroseobacter shibae DFL 12 = DSM 16493)

MTKIKSVRTRVWNWTGPTVPPQGNFCTNASDALWIASFRFHQWLTCEVET
EDGTIGIGNAALAPNVVKQAIDEWYAPLVIGEDPFDYAYLWEKMYRRTHA
WGRKGIGMTAISAIDIAIWDLMGKLVGKPVFKLLGGRTKEKIPVYYSKLY
ADSIPAMQAEAEEAQKHGYQGYKTRFGYGPKDGPAGMRENLKRVEALREV
LGYDVDLMLECYMGWNLDYTKRMLPKLERFEPRWLEEPVIADDVAGYAEL
NAMGIVPISGGEHEFSVMGCAELINRKAVSVLQYDTNRVGGITAAQKINA
IAEAAQIIVIPHAGQMHNYHLTMANMNCPISEYFPVFDVEVGNELFYYIF
DGDPEAVDGYLQLDDDTPGLGITISDAHLKHFEITE

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: 3sqs Chain A Residue 450

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3sqs Crystal Structure of a putative mandelate racemase/muconate lactonizing protein from Dinoroseobacter shibae DFL 12
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): E237 E263 E289
• Binding residue (residue number reindexed from 1): E210 E236 E262
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): L89 N92 S174 K200 R202 G204 G206 K208 A212 E237 Y239 E263 G288 E289 H290 Q310 D312 I334 H339 G341 E359 F364
• Catalytic site (residue number reindexed from 1): L62 N65 S147 K173 R175 G177 G179 K181 A185 E210 Y212 E236 G261 E262 H263 Q283 D285 I307 H312 G314 E332 F337

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0016836 hydro-lyase activity
• GO:0046872 metal ion binding
• GO:0050032 L-rhamnonate dehydratase activity

Biological Process

• GO:0016052 carbohydrate catabolic process

External links

• PDB: RCSB:3sqs, PDBe:3sqs, PDBj:3sqs
• PDBsum: 3sqs
• UniProt: A8LS88