Structure of PDB 8ja8 Chain A Binding Site BS01

Receptor Information

>8ja8 Chain A (length=433) Species: 83332 (Mycobacterium tuberculosis H37Rv)

GLVVSFYTPATDGATFTAIAQRCNQQFGGRFTIAQVSLPRSPNEQRLQLA
RRLTGNDRTLDVMALDVVWTAEFAEAGWALPLSDDPAGLAENDAVADTLP
GPLATAGWNHKLYAAPVTTNTQLLWYRPDLVNSPPTDWNAMIAEAARLHA
AGEPSWIAVQANQGEGLVVWFNTLLVSAGGSVLSEDGRHVTLTDTPAHRA
ATVSALQILKSVATTPGADPSITRTEEGSARLAFEQGKAALEVNWPFVFA
SMLENAVKGGVPFLPLNRIPQLAGSINDIGTFTPSDEQFRIAYDASQQVF
GFAPYPAVAPGQPAKVTIGGLNLAVAKTTRHRAEAFEAVRCLRDQHNQRY
VSLEGGLPAVRASLYSDPQFQAKYPMHAIIRQQLTDAAVRPATPVYQALS
IRLAAVLSPITEIDPESTADELAAQAQKAIDGM

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: 8ja8 Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ja8 Crystal structure of Mycobacterium tuberculosis LpqY with trehalose bound in a closed liganded form
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): D97 E196 W276 G351 R421
• Binding residue (residue number reindexed from 1): D66 E165 W245 G320 R390
• Annotation score: 4

External links

• PDB: RCSB:8ja8, PDBe:8ja8, PDBj:8ja8
• PDBsum: 8ja8
• PubMed: 37603751
• UniProt: P9WGU9|LPQY_MYCTU Trehalose-binding lipoprotein LpqY (Gene Name=lpqY)