Structure of PDB 7rue Chain B Binding Site BS01

Receptor Information
>7rue Chain B (length=345) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDLRIKEIKELLPPVALLEKFPATENAANTVAHARKAIHKILKGNDDRLL
VVIGPCSIHDPVAAKEYATRLLALREELKDELEIVMRVYFEKPRTTVGWK
GLINDPHMDNSFQINDGLRIARKLLLDINDSGLPAAGEFLDMITPQYLAD
LMSWGAIGARTTESQVHRELASGLSCPVGFKNGTDGTIKVAIDAINAAGA
PHCFLSVTKWGHSAIVNTSGNGDCHIILRGGKEPNYSAKHVAEVKEGLNK
AGLPAQVMIDFSHANSSKQFKKQMDVCADVCQQIAGGEKAIIGVMVESHL
VEGNQSLESGEPLAYGKSITDACIGWEDTDALLRQLANAVKARRG
Ligand information
Ligand ID7QH
InChIInChI=1S/C4H4F3N3O3/c5-4(6,7)1(2(11)12)9-10-3(8)13/h(H,11,12)(H3,8,10,13)/b9-1+
InChIKeyFPZRQHLDHOFSAY-XLUWADSXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C(=NNC(=O)N)(C(=O)O)C(F)(F)F
CACTVS 3.385NC(=O)NN=C(C(O)=O)C(F)(F)F
CACTVS 3.385NC(=O)N/N=C(C(O)=O)/C(F)(F)F
ACDLabs 12.01O=C(N)N\N=C(/C(=O)O)C(F)(F)F
FormulaC4 H4 F3 N3 O3
Name(2E)-2-(2-carbamoylhydrazinylidene)-3,3,3-trifluoropropanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7rue Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7rue An Inhibitor-in-Pieces Approach to DAHP Synthase Inhibition: Potent Enzyme and Bacterial Growth Inhibition.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R92 K97 G163 A164 K186 R234 H268
Binding residue
(residue number reindexed from 1)		R87 K92 G158 A159 K181 R229 H263
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:7rue, PDBe:7rue, PDBj:7rue
PDBsum7rue
PubMed34761906
UniProtP0AB91|AROG_ECOLI Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive (Gene Name=aroG)

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