Structure of PDB 3n4e Chain B Binding Site BS01

Receptor Information

>3n4e Chain B (length=367) Species: 318586 (Paracoccus denitrificans PD1222)

SLKIAKVEALSVAMGPTSAFVRITAEDGTVGWGEASPMLGGIASLGVVAR
DIAPFLEGQEVLDHAVLLDRMMHRLVKLGPEGIATAALAACDIALWDLKG
KLLGQPIYKLLGGAWRTRLPCYSSIGGNAARSVDEVVREVARRVEAEQPA
AVKIRWDGDRTRCDVDIPGDIAKARAVRELLGPDAVIGFDANNGYSVGGA
IRVGRALEDLGYSWFEEPVQHYHVGAMGEVAQRLDITVSAGEQTYTLQAL
KDLILSGVRMVQPDIVKMGGITGMMQCAALAHAHGVEFVPHQTQPGVGHF
ANIHVLSTLMHMTKPVELADRWDRGRPVFRNPAEPVDGHFALGDAPGLGI
VVDEDELASRATEITVG

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 3n4e Chain B Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3n4e CRYSTAL STRUCTURE OF mandelate racemase/muconate lactonizing protein from Paracoccus denitrificans Pd1222
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): D197 E223 E249
• Binding residue (residue number reindexed from 1): D190 E216 E242
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): S131 K160 R162 V172 D197 N199 E223 G248 E249 Q269 D271 H298 Q299 T300 G303 P322 V323 E324 L325 R331
• Catalytic site (residue number reindexed from 1): S124 K153 R155 V165 D190 N192 E216 G241 E242 Q262 D264 H291 Q292 T293 G296 P315 V316 E317 L318 R324

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0016836 hydro-lyase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0016052 carbohydrate catabolic process

External links

• PDB: RCSB:3n4e, PDBe:3n4e, PDBj:3n4e
• PDBsum: 3n4e
• UniProt: A1AYL4