Structure of PDB 3kal Chain B Binding Site BS04

Receptor Information

>3kal Chain B (length=468) Species: 3847 (Glycine max)

APPLFDYHRIDQKLLQNIVYDALVWSTLNCLLVGDKSVQRSGRVPGVGLV
HLPLSLLPGPFPESHWKQGCELAPIFNELVDRVSLDGKFLQESLSRTKNA
DEFTSRLLDIHSKMLQINKKEDIRMGIVRSDYMIDEKTKSLLQIEMNTIS
TSFALIGCLMTGLHKSLLSQYGKFLGLNSNRVPANNAVDQSAEALAKAWS
EYNNPRAAILVVVQVEERNMYEQHYISALLREKHHIRSIRKTLTEIDQEG
KILPDGTLSVDGQAISVVYFRAGYTPKDYPSESEWRARLLMEQSSAIKCP
TISYHLVGTKKIQQELAKPGVLERFVENKDHIAKLRACFAGLWSLEDSDI
VKKAIENPELFVMKPQREGGGNNIYGDELRETLLKEDAAYILMQRIFPAT
SPAILVRDGNWDTGHVISEAGIFGTYLRNKDKIIINNESGYMVRTKISSS
YEGGVLPGFGVVDTVYLT

Ligand information

• Ligand ID: SO4
• InChI: InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
• InChIKey: QAOWNCQODCNURD-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: [O-]S(=O)(=O)[O-]
  CACTVS 3.341: [O-][S]([O-])(=O)=O
  ACDLabs 10.04: [O-]S([O-])(=O)=O
• Formula: O4 S
• Name: SULFATE ION
• DrugBank: DB14546
• PDB chain: 3kal Chain B Residue 505

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3kal Structural Basis for Evolution of Product Diversity in Soybean Glutathione Biosynthesis.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): R153 E169 N171 G393
• Binding residue (residue number reindexed from 1): R129 E145 N147 G369
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R153 E169 N171 S176 K334 K388 E392 G393 R475
• Catalytic site (residue number reindexed from 1): R129 E145 N147 S152 K310 K364 E368 G369 R444
• Enzyme Commision number: 6.3.2.3: glutathione synthase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0004363 glutathione synthase activity
• GO:0005524 ATP binding
• GO:0016874 ligase activity
• GO:0043295 glutathione binding
• GO:0046872 metal ion binding

Biological Process

• GO:0006750 glutathione biosynthetic process

External links

• PDB: RCSB:3kal, PDBe:3kal, PDBj:3kal
• PDBsum: 3kal
• PubMed: 19948790
• UniProt: Q9M426