Structure of PDB 2cdq Chain A Binding Site BS03

Receptor Information
>2cdq Chain A (length=470) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGITCVMKFGGSSVASAERMKEVADLILTFPEESPVIVLSAMGKTTNNLL
LAGEKAVSCGVSNASEIEELSIIKELHIRTVKELNIDPSVILTYLEELEQ
LLKGIAMMKELTLRTRDYLVSFGECLSTRIFAAYLNTIGVKARQYDAFEI
GFITTDDFTNGDILEATYPAVAKRLYDDWMHDPAVPIVTGFLGKGWKTGA
VTTLGRGGSDLTATTIGKALGLKEIQVWKDVDGVLTCDPTIYKRATPVPY
LTFDEAAELAYFGAQVLHPQSMRPAREGEIPVRVKNSYNPKAPGTIITKT
RDMTKSILTSIVLKRNVTMLDIASTRMLGQVGFLAKVFSIFEELGISVDV
VATSEVSISLTLDPSKLWSRELIQQELDHVVEELEKIAVVNLLKGRAIIS
LIGNVQHSSLILERAFHVLYTKGVNVQMISQGASKVNISFIVNEAEAEGC
VQALHKSFFESGDLSELLIQ
Ligand information
Ligand IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain2cdq Chain A Residue 1500 [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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PDB2cdq A Novel Organization of Act Domains in Allosteric Enzymes Revealed by the Crystal Structure of Arabidopsis Aspartate Kinase
Resolution2.85 Å
Binding residue
(original residue number in PDB)		G369 I370 S371 W392 S393 R394 L396 E400
Binding residue
(residue number reindexed from 1)		G345 I346 S347 W368 S369 R370 L372 E376
Annotation score2
Enzymatic activity
Enzyme Commision number 2.7.2.4: aspartate kinase.
Gene Ontology
Molecular Function
GO:0004072 aspartate kinase activity
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009089 lysine biosynthetic process via diaminopimelate

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2cdq, PDBe:2cdq, PDBj:2cdq
PDBsum2cdq
PubMed16731588
UniProtQ9LYU8|AK1_ARATH Aspartokinase 1, chloroplastic (Gene Name=AK1)

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