Structure of PDB 1jx6 Chain A Binding Site BS01

Receptor Information

>1jx6 Chain A (length=338) Species: 669 (Vibrio harveyi)

GYWGYQEFLDEFPEQRNLTNALSEAVRAQPVPLSKPTQRPIKISVVYPGQ
QVSDYWVRNIASFEKRLYKLNINYQLNQVFTRPNADIKQQSLSLMEALKS
KSDYLIFTLDTTRHRKFVEHVLDSTNTKLILQNITTPVREWDKHQPFLYV
GFDHAEGSRELATEFGKFFPKHTYYSVLYFSEGYISDVRGDTFIHQVNRD
NNFELQSAYYTKATKQSGYDAAKASLAKHPDVDFIYACSTDVALGAVDAL
AELGREDIMINGWGGGSAELDAIQKGDLDITVMRMNDDTGIAMAEAIKWD
LEDKPVPTVYSGDFEIVTKADSPERIEALKKRAFRYSD

Ligand information

• Ligand ID: AI2
• InChI: InChI=1S/C5H10BO7/c1-4-5(8,3(7)2-11-4)13-6(9,10)12-4/h3,7-10H,2H2,1H3/q-1/t3-,4+,5+/m0/s1
• InChIKey: ACKRRKSNOOISSG-VPENINKCSA-N
• SMILES:
  CACTVS 3.341: C[C]12OC[CH](O)[C]1(O)O[B-](O)(O)O2
  OpenEye OEToolkits 1.5.0: [B-]1(O[C@@]2([C@](O1)([C@H](CO2)O)O)C)(O)O
  CACTVS 3.341: C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2
  ACDLabs 10.04: OC1C2(O[B-](OC2(OC1)C)(O)O)O
  OpenEye OEToolkits 1.5.0: [B-]1(OC2(C(O1)(C(CO2)O)O)C)(O)O
• Formula: C5 H10 B O7
• Name: 3A-METHYL-5,6-DIHYDRO-FURO[2,3-D][1,3,2]DIOXABOROLE-2,2,6,6A-TETRAOL;
  (2S,3R,4S)-2-METHYL-3,4-DIHYDROXY-OXOLAN-2,3-DIOXY-BORATE
• ChEMBL: CHEMBL1230903
• ZINC: ZINC000195359531
• PDB chain: 1jx6 Chain A Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1jx6 Structural identification of a bacterial quorum-sensing signal containing boron.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): Q77 S79 Y81 W82 N159 F206 R215 S265 T266 W289 R310
• Binding residue (residue number reindexed from 1): Q51 S53 Y55 W56 N133 F180 R189 S239 T240 W263 R284
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0005515 protein binding
• GO:0030246 carbohydrate binding

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space
• GO:0042597 periplasmic space

External links

• PDB: RCSB:1jx6, PDBe:1jx6, PDBj:1jx6
• PDBsum: 1jx6
• PubMed: 11823863
• UniProt: P54300|LUXP_VIBHA Autoinducer 2-binding periplasmic protein LuxP (Gene Name=luxP)