Structure of PDB 2gg6 Chain A Binding Site BS01

Receptor Information
>2gg6 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
VINTGKAMQAMGARIRKEGDTWIIDGVGNGGLLAPEAPLDFGNAATGCRL
TMGLVGVYDFDSTFIGDASLTKRPMGRVLNPLREMGVQVKSEDGDRLPVT
LRGPKTPTPITYRVPMASAQVKSAVLLAGLNTPGITTVIEPIMTRDHTEK
MLQGFGANLTVETDADGVRTIRLEGRGKLTGQVIDVPGDPSSTAFPLVAA
LLVPGSDVTILNVLMNPTRTGLILTLQEMGADIEVINPRLAGGEDVADLR
VRSSTLKGVTVPEDRAPSMIDEYPILAVAAAFAEGATVMNGLEELRVKES
DRLSAVANGLKLNGVDCDEGETSLVVRGRPDGKGLGNASGAAVATHLDHR
IAMSFLVMGLVSENPVTVDDATMIATSFPEFMDLMAGLGAKIELS
Ligand information
Ligand IDS3P
InChIInChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1
InChIKeyQYOJSKGCWNAKGW-PBXRRBTRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O
CACTVS 3.341O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O
CACTVS 3.341O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O)C(O)=O
ACDLabs 10.04O=C(O)C1=CC(OP(=O)(O)O)C(O)C(O)C1
FormulaC7 H11 O8 P
NameSHIKIMATE-3-PHOSPHATE
ChEMBLCHEMBL95193
DrugBankDB04328
ZINCZINC000003870237
PDB chain2gg6 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2gg6 Molecular basis for the herbicide resistance of Roundup Ready crops.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		S29 R33 T101 S173 Q175 D326 K353
Binding residue
(residue number reindexed from 1)		S24 R28 T96 S168 Q170 D321 K348
Annotation score5
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2gg6, PDBe:2gg6, PDBj:2gg6
PDBsum2gg6
PubMed16916934
UniProtQ9R4E4|AROA_AGRSC 3-phosphoshikimate 1-carboxyvinyltransferase (Gene Name=aroA)

[Back to BioLiP]