Structure of PDB 2qq6 Chain A Binding Site BS01

Receptor Information

>2qq6 Chain A (length=394) Species: 266117 (Rubrobacter xylanophilus DSM 9941)

SAPRITRVETAAIRAVPSVLVRVWAGDEHGLGECYPSAPAAGIHHIVMNM
EEQLLGEDPRDVERLYEKMRRWNIFTGGQAGAVITALSGIETALWDLAGK
LQGVPVYRLLGGAFRRRVRLYADCNAGTVDAAAHHIEGGLFEEGSNEEYI
AVAREAVERGFDAIKLDVDDITGPLHRDFWNGAISPREHEAMVARVAAVR
EAVGPEVEVAIDMHGRFDIPSSIRFARAMEPFGLLWLEEPTPPENLDALA
EVRRSTSTPICAGENVYTRFDFRELFAKRAVDYVMPDVAKCGGLAEAKRI
ANLAELDYIPFAPHNVSSPVGTVAAAHVCAAVSNFAVLEWHAIDMPHWED
FVRYPGGPVIREGHIELTEEPGLGLELDEEAAFEHRHEGVPFFG

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 A 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
• Binding residue (residue number reindexed from 1): D212 E238 E264
• 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): P36 G78 D123 K165 D167 D212 H214 E238 G263 E264 M285 D287 H314 N315 E339 D344

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