Structure of PDB 7rud Chain C Binding Site BS01

Receptor Information
>7rud Chain C (length=343) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDDLRIKEIKELLPPVALLEKFPATENAANTVAHARKAIHKILKGNDDRL
LVVIGPCSIHDPVAAKEYATRLLALREELKDELEIVMRVYFEKPRTTVGW
KGLINDPHMDNSFQINDGLRIARKLLLDINDSGLPAAGEFLDMITPQYLA
DLMSWGAIGARTTESQVHRELASGLSCPVGFKNGTDGTIKVAIDAINAAG
APHCFLSVTKWGHSAIVNTSGNGDCHIILRGGKEPNYSAKHVAEVKEGLN
KAGLPAQVMIDFSHANSSKQFKKQMDVCADVCQQIAGGEKAIIGVMVESH
LVEGNQSLEPLAYGKSITDACIGWEDTDALLRQLANAVKARRG
Ligand information
Ligand ID7QE
InChIInChI=1S/C3H2F3NO3/c4-3(5,6)1(7-10)2(8)9/h10H,(H,8,9)/b7-1-
InChIKeyABQHLJFPKHMBRJ-XFSBKJJWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C(=NO)(C(=O)O)C(F)(F)F
CACTVS 3.385O\N=C(\C(O)=O)C(F)(F)F
ACDLabs 12.01FC(F)(F)C(=N\O)/C(O)=O
OpenEye OEToolkits 2.0.7C(=N/O)(\C(=O)O)/C(F)(F)F
CACTVS 3.385ON=C(C(O)=O)C(F)(F)F
FormulaC3 H2 F3 N O3
Name(2Z)-3,3,3-trifluoro-2-(hydroxyimino)propanoic acid
ChEMBLCHEMBL4065995
DrugBank
ZINC
PDB chain7rud Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7rud An Inhibitor-in-Pieces Approach to DAHP Synthase Inhibition: Potent Enzyme and Bacterial Growth Inhibition.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		E143 G163 A164 R165 K186 R234 H268
Binding residue
(residue number reindexed from 1)		E139 G159 A160 R161 K182 R230 H264
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.54: 3-deoxy-7-phosphoheptulonate synthase.
Gene Ontology
Molecular Function
GO:0003849 3-deoxy-7-phosphoheptulonate synthase activity
GO:0016740 transferase activity
GO:0042802 identical protein binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009058 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:7rud, PDBe:7rud, PDBj:7rud
PDBsum7rud
PubMed34761906
UniProtP0AB91|AROG_ECOLI Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive (Gene Name=aroG)

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