Structure of PDB 2aay Chain A Binding Site BS02

Receptor Information
>2aay Chain A (length=427) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MESLTLQPIARVDGTINLPGSKSVSNRALLLAALAHGKTVLTNLLDSDDV
RHMLNALTALGVSYTLSADRTRCEIIGNGGPLHAEGALELFLGNAGTAMR
PLAAALCLGSNDIVLTGEPRMKERPIGHLVDALRLGGAKITYLEQENYPP
LRLQGGFTGGNVDVDGSVSSQFLTALLMTAPLAPEDTVIRIKGDLVSKPY
IDITLNLMKTFGVEIENQHYQQFVVKGGQSYQSPGTYLVEGDASSASYFL
AAAAIKGGTVKVTGIGRNSMQGDIRFADVLEKMGATICWGDDYISCTRGE
LNAIDMDMNHIPDAAMTIATAALFAKGTTTLRNIYNWRVKETDRLFAMAT
ELRKVGAEVEEGHDYIRITPPEKLNFAEIATYNDHRMAMCFSLVALSDTP
VTILDPKCTAKTFPDYFEQLARISQAA
Ligand information
Ligand IDGPJ
InChIInChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p+1
InChIKeyXDDAORKBJWWYJS-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(=O)O)[NH2+]CP(=O)(O)O
CACTVS 3.341OC(=O)C[NH2+]C[P](O)(O)=O
ACDLabs 10.04O=C(O)C[NH2+]CP(=O)(O)O
FormulaC3 H9 N O5 P
NameGLYPHOSATE
ChEMBL
DrugBankDB04539
ZINC
PDB chain2aay Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2aay Molecular basis for the glyphosate-insensitivity of the reaction of 5-enolpyruvylshikimate 3-phosphate synthase with shikimate.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		K22 G96 R124 Q171 D313 E341 R344 H385 R386
Binding residue
(residue number reindexed from 1)		K22 G96 R124 Q171 D313 E341 R344 H385 R386
Annotation score1
Binding affinityMOAD: ic50=1.7mM
Enzymatic activity
Catalytic site (original residue number in PDB) K22 S23 D49 N94 P119 R124 D313 E341 H385 R386 K411
Catalytic site (residue number reindexed from 1) K22 S23 D49 N94 P119 R124 D313 E341 H385 R386 K411
Enzyme Commision number 2.5.1.19: 3-phosphoshikimate 1-carboxyvinyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003866 3-phosphoshikimate 1-carboxyvinyltransferase activity
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0009423 chorismate biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2aay, PDBe:2aay, PDBj:2aay
PDBsum2aay
PubMed16225867
UniProtP0A6D3|AROA_ECOLI 3-phosphoshikimate 1-carboxyvinyltransferase (Gene Name=aroA)

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