Structure of PDB 4l51 Chain A Binding Site BS01

Receptor Information

>4l51 Chain A (length=246) Species: 83333 (Escherichia coli K-12)

EGCLEYETQLRRQFSLQHVRVIPGLDVGGRLGIGAAHMLMSLLQPQQMLA
IGFGEATMNTLQRLSGFISSQQIRLVTLSGGVGSYMTGIGQLNAACSVNI
IPAPLRASSADIARTLKNENCVKDVLLAAQAADVAIVGIGAVSQQDDATI
IRSGYISQGEQLMIGRKGAVGDILGYFFDAKGDVVTNIKIHNELIGLPLS
ALKTIPVRVGVAGGENKAEAIAAAMKGGYINALVTDQDTAAAILRS

Ligand information

• Ligand ID: HSX
• InChI: InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5+/m1/s1
• InChIKey: KTVPXOYAKDPRHY-AIHAYLRMSA-N
• SMILES:
  CACTVS 3.341: O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)OP(=O)(O)O
  ACDLabs 10.04: O=P(O)(O)OCC1OC(O)C(O)C1O
  CACTVS 3.341: O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]1O
• Formula: C5 H11 O8 P
• Name: 5-O-phosphono-alpha-D-ribofuranose;
  5-O-phosphono-alpha-D-ribose;
  5-O-phosphono-D-ribose;
  5-O-phosphono-ribose
• ChEMBL: CHEMBL605020
• ZINC: ZINC000004096190
• PDB chain: 4l51 Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4l51 Crystal Structures of the LsrR Proteins Complexed with Phospho-AI-2 and Two Signal-Interrupting Analogues Reveal Distinct Mechanisms for Ligand Recognition.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): G125 E126 A127 G209 I210 G211 T220 D243 L245 K288
• Binding residue (residue number reindexed from 1): G54 E55 A56 G138 I139 G140 T149 D172 L174 K217
• Annotation score: 4
• Binding affinity: MOAD: Kd=995uM
  PDBbind-CN: -logKd/Ki=3.00,Kd=995uM

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:4l51, PDBe:4l51, PDBj:4l51
• PDBsum: 4l51
• PubMed: 24047255
• UniProt: P76141|LSRR_ECOLI Transcriptional regulator LsrR (Gene Name=lsrR)