Structure of PDB 2qft Chain A Binding Site BS01

Receptor Information
>2qft Chain A (length=427) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MESLTLQPIARVDGTINLPGSKSVSNRALLLAALAHGKTVLTNLLDSDDV
RHMLNALTALGVSYTLSADRTRCEIIGNGGPLHAEGALELFLGNAGTAMR
SLAAALCLGSNDIVLTGEPRMKERPIGHLVDALRLGGAKITYLEQENYPP
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 chain2qft Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qft Structural basis of glyphosate tolerance resulting from mutations of Pro101 in Escherichia coli 5-enolpyruvylshikimate-3-phosphate synthase.
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 affinityPDBbind-CN: -logKd/Ki=5.26,Ki=5.5uM
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:2qft, PDBe:2qft, PDBj:2qft
PDBsum2qft
PubMed17855366
UniProtP0A6D3|AROA_ECOLI 3-phosphoshikimate 1-carboxyvinyltransferase (Gene Name=aroA)

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