Structure of PDB 7en5 Chain A Binding Site BS01

Receptor Information
>7en5 Chain A (length=190) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDSLEVIARKLNREKELALEQTCALLDYARLQKIIEVISKAPFIQITGLG
GSALVGRDLSFKLMKIGYRVAEADTHVQATVSQALKKGDVQIAISYSGSK
KEIVLCAEAARKQGATVIAITSLTDSPLRRLAHFTLDTVSGETEWRSSSM
STRTAQNSVTDLLFVGLVQLNDVESLKMIQRSSELTQRLK
Ligand information
Ligand ID4QY
InChIInChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1
InChIKeyBRGMHAYQAZFZDJ-FMDGEEDCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.9.2CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COP(=O)(O)O)O)O
ACDLabs 12.01C1(NC(C)=O)C(OC(C(C1O)O)COP(=O)(O)O)O
CACTVS 3.385CC(=O)N[C@H]1[C@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O
FormulaC8 H16 N O9 P
Name2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucopyranose;
beta-N-acetylglucosamine-6-phosphate;
N-acetyl-6-O-phosphono-beta-D-glucosamine;
2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucose;
2-acetamido-2-deoxy-6-O-phosphono-D-glucose;
2-acetamido-2-deoxy-6-O-phosphono-glucose
ChEMBL
DrugBank
ZINCZINC000004097101
PDB chain7en5 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7en5 Molecular basis for cell-wall recycling regulation by transcriptional repressor MurR in Escherichia coli.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		L143 S146 S190 Y191 S192 K195
Binding residue
(residue number reindexed from 1)		L49 S52 S95 Y96 S97 K100
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
GO:0097367 carbohydrate derivative binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:1901135 carbohydrate derivative metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7en5, PDBe:7en5, PDBj:7en5
PDBsum7en5
PubMed35640608
UniProtP77245|MURR_ECOLI HTH-type transcriptional regulator MurR (Gene Name=murR)

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