Structure of PDB 1jvi Chain A Binding Site BS02

Receptor Information

>1jvi Chain A (length=154) Species: 1423 (Bacillus subtilis)

VESFELDHNAVVAPYVRHCGVHKVGTDGVVNKFDIRFCQPNKQAMKPDTI
HTLEHLLAFTIRSHAEKYDHFDIIDISPMGCQTGYYLVVSGETTSAEIVD
LLEDTMKEAVEITEIPAANEKQCGQAKLHDLEGAKRLMRFWLSQDKEELL
KVFG

Ligand information

• Ligand ID: RHC
• InChI: InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9+/m0/s1
• InChIKey: IQFWYNFDWRYSRA-OEQWSMLSSA-N
• SMILES:
  CACTVS 3.341: N[CH](CCSC[CH]1O[CH](O)[CH](O)[CH]1O)C(O)=O
  OpenEye OEToolkits 1.5.0: C(CSCC1C(C(C(O1)O)O)O)C(C(=O)O)N
  OpenEye OEToolkits 1.5.0: C(CSC[C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)[C@@H](C(=O)O)N
  ACDLabs 10.04: O=C(O)C(N)CCSCC1OC(O)C(O)C1O
  CACTVS 3.341: N[C@@H](CCSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O
• Formula: C9 H17 N O6 S
• Name: (2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid;
  5-(3-AMINO-4,4-DIHYROXY-BUTYLSULFANYLMETHYL)-TETRAHYDRO-FURAN-2,3,4-TRIOL
• DrugBank: DB02321
• ZINC: ZINC000004096144
• PDB chain: 1jvi Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1jvi The 1.2 A structure of a novel quorum-sensing protein, Bacillus subtilis LuxS
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): E57 H58 A61 R65 D78 I79 Q125
• Binding residue (residue number reindexed from 1): E54 H55 A58 R62 D75 I76 Q122
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 4.4.1.21: S-ribosylhomocysteine lyase.

Gene Ontology

Molecular Function

• GO:0005506 iron ion binding
• GO:0016829 lyase activity
• GO:0043768 S-ribosylhomocysteine lyase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0009372 quorum sensing

External links

• PDB: RCSB:1jvi, PDBe:1jvi, PDBj:1jvi
• PDBsum: 1jvi
• PubMed: 11601850
• UniProt: O34667|LUXS_BACSU S-ribosylhomocysteine lyase (Gene Name=luxS)