Structure of PDB 6yu2 Chain A Binding Site BS01

Receptor Information

>6yu2 Chain A (length=441) Species: 86665 (Halalkalibacterium halodurans)

GREQWASRLGFILAAMGSAVGLGNIWRFSYVTGENGGAAFLLVYLGFIAL
IGIPIVLAEFTIGRRAQSDAVGSFEKLAPGKPWKVAGLMGVAAGFLILSF
YGVIAGWILFYLFNYITGQLWSAPAEGFGGFFEGFIANPTLPLFWQALFM
IATIWIVAIGVKKGIERSNKILMPLLGVLLIALAIYSLTLGGAKEGLAFL
FSPDWSALKDPGVYLAAISQAFFTLSLGMGALITYGSYVSKDSRLPGAAV
SVAGLDTAFAIIAGIMIFPAVFALGLSPSGGPGLVFVVLPDIFDSIRLGP
IVGIAFFILLGAAALSSAVSLLEVPVAYFMRKFDWSRKQAAITLGVIITL
LGIPSSLSFGVLGEVTIIPGLNIFDSVDFIASSVFLPLGGMIIALFIGWG
WKTSDALAESDLTDSVWGKLWILSLRFIAPIAILIVFLSAF

Ligand information

• Ligand ID: ILE
• InChI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
• InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC[C@H](C)[C@@H](C(=O)O)N
  OpenEye OEToolkits 1.5.0: CCC(C)C(C(=O)O)N
  CACTVS 3.341: CC[CH](C)[CH](N)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)C(C)CC
  CACTVS 3.341: CC[C@H](C)[C@H](N)C(O)=O
• Formula: C6 H13 N O2
• Name: ISOLEUCINE
• ChEMBL: CHEMBL1233584
• DrugBank: DB00167
• ZINC: ZINC000003581355
• PDB chain: 6yu2 Chain A Residue 506

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6yu2 A non-helical region in transmembrane helix 6 of hydrophobic amino acid transporter MhsT mediates substrate recognition.
• Resolution: 3.1 Å
• Binding residue (original residue number in PDB): S25 A26 G28 G30 Y108 F230 M236 S324
• Binding residue (residue number reindexed from 1): S18 A19 G21 G23 Y101 F223 M229 S317
• Annotation score: 4

Gene Ontology

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:6yu2, PDBe:6yu2, PDBj:6yu2
• PDBsum: 6yu2
• PubMed: 33155685
• UniProt: Q9KDT3