Structure of PDB 8hpl Chain E Binding Site BS01

Receptor Information

>8hpl Chain E (length=437) Species: 246196 (Mycolicibacterium smegmatis MC2 155)

GIVINYYTPANEEATFKAVANRCNEQLGGRFQIAQRNLPKGADDQRLQLA
RRLTGNDKSLDVMALDVVWTAEFAEAGWAVPLSEDPAGLAEADATENTLP
GPLETARWQDELYAAPITTNTQLLWYRADLMPAPPTTWDGMLDEANRLYR
EGGPSWIAVQGKQYEGMVVWFNTLLQSAGGQVLSDDGQRVTLTDTPEHRA
ATVKALRIIKSVATAPGADPSITQTDENTARLALEQGKAALEVNWPYVLP
SLLENAVKGGVSFLPLDGDPALQGSINDVGTFSPTDEQFDIAFDASKKVF
GFAPYPGVNPDEPARVTLGGLNLAVASTSQHKAEAFEAIRCLRNVENQRY
TSIEGGLPAVRTSLYDDPAFQKKYPQYEIIRQQLTNAAVRPATPVYQAVS
TRMSATLAPISDIDPERTADELTEAVQKAIDGKGLIP

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: 8hpl Chain G Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8hpl Structural insights into trehalose capture and translocation by mycobacterial LpqY-SugABC.
• Resolution: 4.29 Å
• Binding residue (original residue number in PDB): D94 N148 Y192 G194 W273 R418
• Binding residue (residue number reindexed from 1): D66 N120 Y164 G166 W245 R390
• Annotation score: 4

External links

• PDB: RCSB:8hpl, PDBe:8hpl, PDBj:8hpl
• PDBsum: 8hpl
• PubMed: 37619560
• UniProt: A0R2C3