Structure of PDB 3ejw Chain A Binding Site BS01

Receptor Information

>3ejw Chain A (length=315) Species: 382 (Sinorhizobium meliloti)

ENQIAFIPKLVGVGFFTSGGAGAVKAGEEVGAKVTYDGPTEPSVSGQVQF
INNFVNQGYNALIVSSVSPDGLCPALKRAMERGVLVMTWDSDVNPDCRSY
YINQGTPEQLGGLLVDMAAEGVKKEKAKVAFFYSSPTVTDQNAWAEAAKA
KIAKEHPGWEIVTTQYGYNDAQKSLQTAESILQTYPDLDAIIAPDANALP
AAAQAAENLKRAEGVTIVGFSTPNVMRPYIERGTIQRFGLWDVTQQGKIS
VFVADHVLKNGPMKVGEKLEIPGVGTVEVSANKVQGYDYEADGNGIILLP
ERTVFTKENIGNFDF

Ligand information

• Ligand ID: PAV
• InChI: InChI=1S/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4+/m0/s1
• InChIKey: BVIYGXUQVXBHQS-IUYQGCFVSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C[C@@]1(C([C@H](CO1)O)(O)O)O
  CACTVS 3.341: C[C]1(O)OC[CH](O)C1(O)O
  CACTVS 3.341: C[C@@]1(O)OC[C@H](O)C1(O)O
  ACDLabs 10.04: OC1(O)C(O)(OCC1O)C
  OpenEye OEToolkits 1.5.0: CC1(C(C(CO1)O)(O)O)O
• Formula: C5 H10 O5
• Name: (2R,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran
• ChEMBL: CHEMBL1235140
• DrugBank: DB04346
• PDB chain: 3ejw Chain A Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ejw Sinorhizobium meliloti, a bacterium lacking the autoinducer-2 (AI-2) synthase, responds to AI-2 supplied by other bacteria.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): K9 F15 F16 D90 D140 Q141 W144 P194 D195 A196 W241
• Binding residue (residue number reindexed from 1): K9 F15 F16 D90 D140 Q141 W144 P194 D195 A196 W241
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space
• GO:0042597 periplasmic space
• GO:0043190 ATP-binding cassette (ABC) transporter complex

External links

• PDB: RCSB:3ejw, PDBe:3ejw, PDBj:3ejw
• PDBsum: 3ejw
• PubMed: 18990189
• UniProt: Q926H7