Structure of PDB 6yu4 Chain A Binding Site BS01

Receptor Information

>6yu4 Chain A (length=442) Species: 86665 (Halalkalibacterium halodurans)

GREQWASRLGFILAAMGSAVGLGNIWRFSYVTGENGGAAFLLVYLGFIAL
IGIPIVLAEFTIGRRAQSDAVGSFEKLAPGKPWKVAGLMGVAAGFLILSF
YGVIAGWILFYLFNYITGQLWSAPAEGFGGFFEGFIANPTLPLFWQALFM
IATIWIVAIGVKKGIERSNKILMPLLGVLLIALAIYSLTLGGAKEGLAFL
FSPDWSALKDPGVYLAAISQAFFTLSLGMGALITYGSYVSKDSRLPGAAV
SVAGLDTAFAIIAGIMIFPAVFALGLSPSGGPGLVFVVLPDIFDSIRLGP
IVGIAFFILLGAAALSSAVSLLEVPVAYFMRKFDWSRKQAAITLGVIITL
LGIPSSLSFGVLGEVTIIPGLNIFDSVDFIASSVFLPLGGMIIALFIGWG
WKTSDALAESDLTDSVWGKLWILSLRFIAPIAILIVFLSAFQ

Ligand information

• Ligand ID: PFF
• InChI: InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
• InChIKey: XWHHYOYVRVGJJY-QMMMGPOBSA-N
• SMILES:
  ACDLabs 10.04: Fc1ccc(cc1)CC(C(=O)O)N
  OpenEye OEToolkits 1.5.0: c1cc(ccc1CC(C(=O)O)N)F
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C[C@@H](C(=O)O)N)F
  CACTVS 3.341: N[C@@H](Cc1ccc(F)cc1)C(O)=O
  CACTVS 3.341: N[CH](Cc1ccc(F)cc1)C(O)=O
• Formula: C9 H10 F N O2
• Name: 4-FLUORO-L-PHENYLALANINE
• ChEMBL: CHEMBL1235242
• ZINC: ZINC000000113778
• PDB chain: 6yu4 Chain A Residue 703

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6yu4 A non-helical region in transmembrane helix 6 of hydrophobic amino acid transporter MhsT mediates substrate recognition.
• Resolution: 2.26 Å
• Binding residue (original residue number in PDB): S25 A26 G28 L29 G30 Y108 F230 T231 S233 M236 L328
• Binding residue (residue number reindexed from 1): S18 A19 G21 L22 G23 Y101 F223 T224 S226 M229 L321
• Annotation score: 1

Gene Ontology

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:6yu4, PDBe:6yu4, PDBj:6yu4
• PDBsum: 6yu4
• PubMed: 33155685
• UniProt: Q9KDT3