Structure of PDB 4fxz Chain A Binding Site BS01

Receptor Information

>4fxz Chain A (length=502) Species: 224324 (Aquifex aeolicus VF5)

REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLV
GIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVV
AIYYVYIESWTLGFAIKFLVGLVPEPPTDPDSILRPFKEFLYSYIGVPKG
DEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAV
FLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFATLSL
GFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFG
VANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSI
AIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWA
GTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITP
AFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERR
RN

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: 4fxz Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4fxz Substrate binds in the S1 site of the F253A mutant of LeuT, a neurotransmitter sodium symporter homologue.
• Resolution: 2.601 Å
• Binding residue (original residue number in PDB): A22 G24 G26 A253 T254 S256 F259 I359
• Binding residue (residue number reindexed from 1): A18 G20 G22 A246 T247 S249 F252 I352
• Annotation score: 4
• Binding affinity: PDBbind-CN: -logKd/Ki=7.03,Kd=94.3nM

Gene Ontology

Biological Process

• GO:0035725 sodium ion transmembrane transport

Cellular Component

• GO:0005886 plasma membrane
• GO:0016020 membrane

External links

• PDB: RCSB:4fxz, PDBe:4fxz, PDBj:4fxz
• PDBsum: 4fxz
• PubMed: 22836580
• UniProt: O67854