Structure of PDB 2ggd Chain A Binding Site BS02

Receptor Information
>2ggd Chain A (length=445) Species: 268951 (Agrobacterium sp. CP4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSRPATARKSSGLSGTVRIPGDKSISHRSFMFGGLASGETRITGLLEGED
VINTGKAMQAMGARIRKEGDTWIIDGVGNGGLLAPEAPLDFGNAGTGCRL
TMGLVGVYDFDSTFIGDASLTKRPMGRVLNPLREMGVQVKSEDGDRLPVT
LRGPKTPTPITYRVPMASAQVKSAVLLAGLNTPGITTVIEPIMTRDHTEK
MLQGFGANLTVETDADGVRTIRLEGRGKLTGQVIDVPGDPSSTAFPLVAA
LLVPGSDVTILNVLMNPTRTGLILTLQEMGADIEVINPRLAGGEDVADLR
VRSSTLKGVTVPEDRAPSMIDEYPILAVAAAFAEGATVMNGLEELRVKES
DRLSAVANGLKLNGVDCDEGETSLVVRGRPDGKGLGNASGAAVATHLDHR
IAMSFLVMGLVSENPVTVDDATMIATSFPEFMDLMAGLGAKIELS
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 chain2ggd Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ggd Molecular basis for the herbicide resistance of Roundup Ready crops.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		K28 G100 T101 R128 Q175 D326 E354 R357 H404 R405
Binding residue
(residue number reindexed from 1)		K23 G95 T96 R123 Q170 D321 E349 R352 H399 R400
Annotation score1
Binding affinityMOAD: ic50=160uM
PDBbind-CN: -logKd/Ki=3.80,IC50=160uM
Enzymatic activity
Catalytic site (original residue number in PDB) K28 S29 D55 N98 R128 D326 E354 H404 R405 T431
Catalytic site (residue number reindexed from 1) K23 S24 D50 N93 R123 D321 E349 H399 R400 T426
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
GO:0009635 response to herbicide
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ggd, PDBe:2ggd, PDBj:2ggd
PDBsum2ggd
PubMed16916934
UniProtQ9R4E4|AROA_AGRSC 3-phosphoshikimate 1-carboxyvinyltransferase (Gene Name=aroA)

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