Structure of PDB 7ape Chain B Binding Site BS01

Receptor Information

>7ape Chain B (length=435) Species: 1797 (Mycolicibacterium thermoresistibile)

GEIVISYYTPANEAATFTAVAQRCNAELGGRFRIEQRSLPREADAQRLQL
ARRLTGNDRSLDVMALDVVWTAEFAEAGWALPLSEDPAGLAEADATTNTL
PGPLETAKWNGELYAAPITTNTQLLWYRADLMDEPPATWDEMLSEAARLH
AQGGPSWIAVQGKQYEGLVVWFNTLLESAGGQVLSDDGQRVTLTDTPEHR
AATVKALEIIKAVATAPGADPSITQTDENTARLALEQGRAALEVNWPYVL
PSLLENAIKGGVGFLPLNENPALRGSINDVGTFAPTDEQFDLALNASKEV
FGFARYPGVRPDEPARVTLGGLNLAVASTTRHKAEAFEAVRCLRNEENQR
LTSIEGGLPAVRTSLYDDPQFQAKYPQYEIIRDQLINAAVRPATPVYQAM
STRMSATLAPISQIDPERTADELAEQVQQAIDGKG

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: 7ape Chain D Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ape Structural basis of trehalose recognition by the mycobacterial LpqY-SugABC transporter.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): P23 N25 E26 N134 W259
• Binding residue (residue number reindexed from 1): P10 N12 E13 N121 W246
• Annotation score: 4

External links

• PDB: RCSB:7ape, PDBe:7ape, PDBj:7ape
• PDBsum: 7ape
• PubMed: 33476646
• UniProt: G7CES0|LPQY_MYCT3 Trehalose-binding lipoprotein LpqY (Gene Name=lpqY)