Structure of PDB 2qq6 Chain B Binding Site BS01

Receptor Information

>2qq6 Chain B (length=396) Species: 266117 (Rubrobacter xylanophilus DSM 9941)

SAPRITRVETAAIRAVGPSVLVRVWAGDEHGLGECYPSAPAAGIHHIVMN
MEEQLLGEDPRDVERLYEKMRRWNIFTGGQAGAVITALSGIETALWDLAG
KLQGVPVYRLLGGAFRRRVRLYADCNAGTVDAAAHHIEGGLFEEGSNEEY
IAVAREAVERGFDAIKLDVDDITGPLHRDFWNGAISPREHEAMVARVAAV
REAVGPEVEVAIDMHGRFDIPSSIRFARAMEPFGLLWLEEPTPPENLDAL
AEVRRSTSTPICAGENVYTRFDFRELFAKRAVDYVMPDVAKCGGLAEAKR
IANLAELDYIPFAPHNVSSPVGTVAAAHVCAAVSNFAVLEWHAIDMPHWE
DFVRYPGGPVIREGHIELTEEPGLGLELDEEAAFEHRHEKGVPFFG

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: 2qq6 Chain B Residue 409

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2qq6 Crystal structure of mandelate racemase/muconate lactonizing enzyme-like protein from Rubrobacter xylanophilus DSM 9941.
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): D214 E240 E266 H316
• Binding residue (residue number reindexed from 1): D213 E239 E265 H315
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): P38 G80 D125 K167 D169 D214 H216 E240 G265 E266 M287 D289 H316 N317 E341 D346
• Catalytic site (residue number reindexed from 1): P37 G79 D124 K166 D168 D213 H215 E239 G264 E265 M286 D288 H315 N316 E340 D345

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

Biological Process

• GO:0009063 amino acid catabolic process

External links

• PDB: RCSB:2qq6, PDBe:2qq6, PDBj:2qq6
• PDBsum: 2qq6
• UniProt: Q1AYK7