Structure of PDB 7dj2 Chain B Binding Site BS01

Receptor Information

>7dj2 Chain B (length=494) Species: 63363 (Aquifex aeolicus)

REHWATRLGLILAMAGNAVGLCNFLRFPVQAAENGGGAFMIPYIIAFLLV
GIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVV
AIYYVYIESWTLGFAIKFLVGLVPEPPATDPDSILRPFKEFLYSYIGVPK
GDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILA
VFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLS
LGFGAIITYASYVRKDQDIVLSGLTAATLNEKASVILGGSISIPAAVAFF
GVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSS
IAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFW
AGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYIT
PAFLAVLLVVWARETHWTVWITRFYIIGLFLFLTFLVFLAERRR

Ligand information

• Ligand ID: LEU
• InChI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
• InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)C[C@@H](C(=O)O)N
  CACTVS 3.341: CC(C)C[C@H](N)C(O)=O
  OpenEye OEToolkits 1.5.0: CC(C)CC(C(=O)O)N
  ACDLabs 10.04: O=C(O)C(N)CC(C)C
  CACTVS 3.341: CC(C)C[CH](N)C(O)=O
• Formula: C6 H13 N O2
• Name: LEUCINE
• ChEMBL: CHEMBL291962
• DrugBank: DB00149
• ZINC: ZINC000003645145
• PDB chain: 7dj2 Chain B Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7dj2 Crystal structures of LeuT reveal conformational dynamics in the outward-facing states.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): A22 G24 C26 N27 Y108 F253 S256 F259
• Binding residue (residue number reindexed from 1): A18 G20 C22 N23 Y104 F247 S250 F253
• Annotation score: 4

Gene Ontology

Biological Process

• GO:0035725 sodium ion transmembrane transport

Cellular Component

• GO:0005886 plasma membrane
• GO:0016020 membrane

External links

• PDB: RCSB:7dj2, PDBe:7dj2, PDBj:7dj2
• PDBsum: 7dj2
• PubMed: 33811858
• UniProt: O67854