Structure of PDB 3fk1 Chain A Binding Site BS02

Receptor Information
>3fk1 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
RHMLNALTALGVSYTLSADRTRCEIIGNGGPLHAEGALELFLGNAGIAMR
SLAAALCLGSNDIVLTGEPRMKERPIGHLVDALRLGGAKITYLEQENYPP
LRLQGGFTGGNVDVDGSVSSQFLTALLMTAPLAPEDTVIRIKGDLVSKPY
IDITLNLMKTFGVEIENQHYQQFVVKGGQSYQSPGTYLVEGDASSASYFL
AAAAIKGGTVKVTGIGRNSMQGDIRFADVLEKMGATICWGDDYISCTRGE
LNAIDMDMNHIPDAAMTIATAALFAKGTTTLRNIYNWRVKETDRLFAMAT
ELRKVGAEVEEGHDYIRITPPEKLNFAEIATYNDHRMAMCFSLVALSDTP
VTILDPKCTAKTFPDYFEQLARISQAA
Ligand information
Ligand IDGPF
InChIInChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyXDDAORKBJWWYJS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CNC[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C(=O)O)NCP(=O)(O)O
ACDLabs 10.04O=C(O)CNCP(=O)(O)O
FormulaC3 H8 N O5 P
NameN-(phosphonomethyl)glycine
ChEMBLCHEMBL95764
DrugBank
ZINCZINC000003872713
PDB chain3fk1 Chain A Residue 429 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fk1 Structural Basis of Glyphosate Resistance Resulting from the Double Mutation Thr97 -> Ile and Pro101 -> Ser in 5-Enolpyruvylshikimate-3-phosphate Synthase from Escherichia coli.
Resolution1.7 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: Ki=2420uM
PDBbind-CN: -logKd/Ki=2.62,Ki=2420uM
BindingDB: Ki=160nM,Kd=160nM,koff=0.120000s-1,IC50=2000nM,kon=0.000001M-1-s-1
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:3fk1, PDBe:3fk1, PDBj:3fk1
PDBsum3fk1
PubMed19211556
UniProtP0A6D3|AROA_ECOLI 3-phosphoshikimate 1-carboxyvinyltransferase (Gene Name=aroA)

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