Structure of PDB 6jad Chain A Binding Site BS01

Receptor Information

>6jad Chain A (length=404) Species: 300852 (Thermus thermophilus HB8)

GPVIRVAGDSTAVGEGGRWMKEMVEAWGKKTGTRVEYIDSPADTNDRLAL
YQQYWAARSPDVDVYMIDVIWPGIVAPHALDLKPYLTEAELKEFFPRIVQ
NNTIRGKLTSLPFFTDAGILYYRKDLLEKYGYTSPPRTWNELEQMAERVM
EGERRAGNRDFWGFVFQGKPYEGLTCDALEWIYSHGGGRIVEPDGTISVN
NGRAALALNRAHGWVGRIAPQGVTSYAEEEARNVWQQGNSLFMRNWPYAY
ALGQAEGSPIRGKFGVTVLPKASADAPNAATLGGWQLMVSAYSRYPKEAV
DLVKYLASYEVQKDNAVRLSRLPTRPALYTDRDVLARNPWFRDLLPVFQN
AVSRPSDVAGARYNQVSEAIWTEVHSVLTGRKKGEQAVRDLEARIRRILR
HHHH

Ligand information

• Ligand ID: Z9N
• InChI: InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1
• InChIKey: RFSUNEUAIZKAJO-ZXXMMSQZSA-N
• SMILES:
  ACDLabs 12.01: OC1C(O)C(OC1(O)CO)CO
  OpenEye OEToolkits 1.7.6: C([C@@H]1[C@H]([C@@H]([C@@](O1)(CO)O)O)O)O
  CACTVS 3.370: OC[CH]1O[C](O)(CO)[CH](O)[CH]1O
  OpenEye OEToolkits 1.7.6: C(C1C(C(C(O1)(CO)O)O)O)O
  CACTVS 3.370: OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O
• Formula: C6 H12 O6
• Name: alpha-D-fructofuranose;
  alpha-D-fructose;
  D-fructose;
  fructose
• ChEMBL: CHEMBL4748482
• ZINC: ZINC000003830876
• PDB chain: 6jad Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6jad Structural and thermodynamic correlation illuminates the selective transport mechanism of disaccharide alpha-glycosides through ABC transporter.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): D11 R49 F116 D118 Y250 W287
• Binding residue (residue number reindexed from 1): D9 R47 F114 D116 Y248 W285
• Annotation score: 4

External links

• PDB: RCSB:6jad, PDBe:6jad, PDBj:6jad
• PDBsum: 6jad
• PubMed: 31608555
• UniProt: Q5SLD7