Structure of PDB 3kal Chain A Binding Site BS02

Receptor Information
>3kal Chain A (length=470) Species: 3847 (Glycine max) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APPLFDYHRIDQKLLQNIVYDALVWSTLNCLLVGDKSVQRSGRVPGVGLV
HLPLSLLPGPFPESHWKQGCELAPIFNELVDRVSLDGKFLQESLSRTKNA
DEFTSRLLDIHSKMLQINKKEDIRMGIVRSDYMIDEKTKSLLQIEMNTIS
TSFALIGCLMTGLHKSLLSQYGKFLGLNSNRVPANNAVDQSAEALAKAWS
EYNNPRAAILVVVQVEERNMYEQHYISALLREKHHIRSIRKTLTEIDQEG
KILPDGTLSVDGQAISVVYFRAGYTPKDYPSESEWRARLLMEQSSAIKCP
TISYHLVGTKKIQQELAKPGVLERFVENKDHIAKLRACFAGLWSLEDSDI
VKKAIENPELFVMKPQREGGGNNIYGDELRETLLKLQEDAAYILMQRIFP
ATSPAILVRDGNWDTGHVISEAGIFGTYLRNKDKIIINNESGYMVRTKIS
SSYEGGVLPGFGVVDTVYLT
Ligand information
Ligand IDHGS
InChIInChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7+/m1/s1
InChIKeyHKBNQXMLSMKLJV-RQJHMYQMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(CC(=O)NC(CS)C(=O)NCCC(=O)O)C(C(=O)O)N
OpenEye OEToolkits 1.7.0C(CC(=O)N[C@@H](CS)C(=O)NCCC(=O)O)[C@H](C(=O)O)N
CACTVS 3.352N[CH](CCC(=O)N[CH](CS)C(=O)NCCC(O)=O)C(O)=O
CACTVS 3.352N[C@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(O)=O)C(O)=O
FormulaC11 H19 N3 O6 S
NameD-gamma-glutamyl-L-cysteinyl-beta-alanine
ChEMBL
DrugBank
ZINCZINC000006292519
PDB chain3kal Chain A 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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PDB3kal Structural Basis for Evolution of Product Diversity in Soybean Glutathione Biosynthesis.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R153 I173 S174 T175 S176 F177 Q238 E241 N243 R295 Y298 R475 V486 L487
Binding residue
(residue number reindexed from 1)		R129 I149 S150 T151 S152 F153 Q214 E217 N219 R271 Y274 R446 V457 L458
Annotation score3
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 R446
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:3kal, PDBe:3kal, PDBj:3kal
PDBsum3kal
PubMed19948790
UniProtQ9M426

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