Structure of PDB 3tu0 Chain A Binding Site BS02

Receptor Information

>3tu0 Chain A (length=509) Species: 63363 (Aquifex aeolicus)

REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLV
GIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVV
AIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPK
GDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILA
VFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLS
LGFGAIITYASYVRKDQDIVLSGLTAATLNEAAEVILGGSISIPAAVAFF
GVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLVAS
IAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFW
AGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYIT
PAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAER
RRNHESAGT

Ligand information

• Ligand ID: ALA
• InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
• InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C(=O)O)N
  CACTVS 3.341: C[CH](N)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)C
  CACTVS 3.341: C[C@H](N)C(O)=O
  OpenEye OEToolkits 1.5.0: C[C@@H](C(=O)O)N
• Formula: C3 H7 N O2
• Name: ALANINE
• ChEMBL: CHEMBL279597
• DrugBank: DB00160
• ZINC: ZINC000004658553
• PDB chain: 3tu0 Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3tu0 X-ray structures of LeuT in substrate-free outward-open and apo inward-open states.
• Resolution: 2.994 Å
• Binding residue (original residue number in PDB): A22 G24 G26 Y108 F253 T254 S256
• Binding residue (residue number reindexed from 1): A18 G20 G22 Y104 F247 T248 S250
• 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:3tu0, PDBe:3tu0, PDBj:3tu0
• PDBsum: 3tu0
• PubMed: 22230955
• UniProt: O67854