Structure of PDB 6jbe Chain A Binding Site BS01

Receptor Information

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

GPVIRVAGDSTAVGEGGRWMKEMVEAWGKKTGTRVEYIDSPADTNDRLAL
YQQYWAARSPDVDVYMIDVIWPGIVAPHALDLKPYLTEAELKEFFPRIVQ
NNTIRGKLTSLPFFTDAGILYYRKDLLEKYGYTSPPRTWNELEQMAERVM
EGERRAGNRDFWGFVFQGKPYEGLTCDALEWIYSHGGGRIVEPDGTISVN
NGRAALALNRAHGWVGRIAPQGVTSYAEEEARNVWQQGNSLFMRNWPYAY
ALGQAEGSPIRGKFGVTVLPKASADAPNAATLGGAQLMVSAYSRYPKEAV
DLVKYLASYEVQKDNAVRLSRLPTRPALYTDRDVLARNPWFRDLLPVFQN
AVSRPSDVAGARYNQVSEAIWTEVHSVLTGRKKGEQAVRDLEARIRRILR
HHHH

Ligand information

• Ligand ID: GLC
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
• InChIKey: WQZGKKKJIJFFOK-DVKNGEFBSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-glucopyranose;
  alpha-D-glucose;
  D-glucose;
  glucose
• ChEMBL: CHEMBL423707
• ZINC: ZINC000003861213
• PDB chain: 6jbe Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6jbe Structural and thermodynamic correlation illuminates the selective transport mechanism of disaccharide alpha-glycosides through ABC transporter.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): D70 D118 G175 E230 W248 G285 G286 R356
• Binding residue (residue number reindexed from 1): D68 D116 G173 E228 W246 G283 G284 R354
• Annotation score: 4
• Binding affinity: MOAD: Kd=19.8uM
  PDBbind-CN: -logKd/Ki=4.70,Kd=19.80uM

External links

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