Structure of PDB 4l4z Chain B Binding Site BS01

Receptor Information
>4l4z Chain B (length=250) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FEGCLEYETQLRRQFSLQHVRVIPGLADADVGGRLGIGAAHMLMSLLQPQ
QMLAIGFGEATMNTLQRLSGFISSQQIRLVTLSGGVGSYMTGIGQLNAAC
SVNIIPAPLRASSADIARTLKNENCVKDVLLAAQAADVAIVGIGAVSQQD
DATIIRSGYISQGEQLMIGRKGAVGDILGYFFDAKGDVVTNIKIHNELIG
LPLSALKTIPVRVGVAGGENKAEAIAAAMKGGYINALVTDQDTAAAILRS
Ligand information
Ligand IDD5X
InChIInChI=1S/C5H11O8P/c1-3(6)5(8,9)4(7)2-13-14(10,11)12/h4,7-9H,2H2,1H3,(H2,10,11,12)/t4-/m0/s1
InChIKeyFWCIRYJUXQBEHG-BYPYZUCNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)C(O)(O)[CH](O)CO[P](O)(O)=O
CACTVS 3.385CC(=O)C(O)(O)[C@@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6CC(=O)C([C@H](COP(=O)(O)O)O)(O)O
ACDLabs 12.01O=P(OCC(O)C(O)(O)C(=O)C)(O)O
OpenEye OEToolkits 1.7.6CC(=O)C(C(COP(=O)(O)O)O)(O)O
FormulaC5 H11 O8 P
Name(2S)-2,3,3-trihydroxy-4-oxopentyl dihydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000098208782
PDB chain4l4z Chain B Residue 401 [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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PDB4l4z Crystal Structures of the LsrR Proteins Complexed with Phospho-AI-2 and Two Signal-Interrupting Analogues Reveal Distinct Mechanisms for Ligand Recognition.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F124 G125 E126 A127 G211 T220 I221 D243 L245 K288
Binding residue
(residue number reindexed from 1)		F57 G58 E59 A60 G144 T153 I154 D176 L178 K221
Annotation score1
Binding affinityMOAD: Kd=2.1uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:4l4z, PDBe:4l4z, PDBj:4l4z
PDBsum4l4z
PubMed24047255
UniProtP76141|LSRR_ECOLI Transcriptional regulator LsrR (Gene Name=lsrR)

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