Structure of PDB 3kak Chain B Binding Site BS01

Receptor Information
>3kak Chain B (length=437) Species: 3847 (Glycine max) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYHRIDQKLLQNIVYDALVWSTLNCLLVGDKSVQRSGRVPGVGLVHLPLS
LLPGPFPESHWKQGCELAPIFNELVDRVSLDGKFLQESLSRADEFTSRLL
DIHSKMLQINKKEDIRMGIVRSDYMIDEKTKSLLQIEMNTISTSFALIGC
LMTGLHKSLLSQYGKFLGLNSNRVPANNAVDQSAEALAKAWSEYNNPRAA
ILVVVQVEERNMYEQHYISALLREKHHIRSIRKTLTEIDQEGKILPDGTL
SVDGQAISVVYFRAGYTPKDYPSESEWRARLLMEQSSAIKCPTISYHLVG
TKKIQQELAKPGVLERFVENKDHIAKLRACFAGLWSLEDSDIVKKAIENP
ELFVMKPQYILMQRIFPATSPAILVRDGNWDTGHVISEAGIFGTYLRNKD
KIIINNESGYMVRTKISSSYEGGVLPGFGVVDTVYLT
Ligand information
Ligand ID3GC
InChIInChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1
InChIKeyRITKHVBHSGLULN-WHFBIAKZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(=O)N[C@@H](CS)C(=O)O)[C@@H](C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](CS)C(O)=O)C(O)=O
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)N
ACDLabs 10.04O=C(O)C(NC(=O)CCC(C(=O)O)N)CS
FormulaC8 H14 N2 O5 S
NameGAMMA-GLUTAMYLCYSTEINE
ChEMBLCHEMBL460831
DrugBankDB03408
ZINCZINC000003870040
PDB chain3kak Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3kak Structural Basis for Evolution of Product Diversity in Soybean Glutathione Biosynthesis.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		R153 S174 S176 Q238 E241 R295 Y298
Binding residue
(residue number reindexed from 1)		R121 S142 S144 Q206 E209 R263 Y266
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R153 E169 N171 S176 K334 K388 R475
Catalytic site (residue number reindexed from 1) R121 E137 N139 S144 K302 K356 R413
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3kak, PDBe:3kak, PDBj:3kak
PDBsum3kak
PubMed19948790
UniProtQ9M426

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