Structure of PDB 4us3 Chain A Binding Site BS01

Receptor Information

>4us3 Chain A (length=441) Species: 272558 (Halalkalibacterium halodurans C-125)

GREQWASRLGFILAAMGSAVGLGNIWRFSYVTGENGGAAFLLVYLGFIAL
IGIPIVLAEFTIGRRAQSDAVGSFEKLAPGKPWKVAGLMGVAAGFLILSF
YGVIAGWILFYLFNYITGQLWSAPAEGFGGFFEGFIANPTLPLFWQALFM
IATIWIVAIGVKKGIERSNKILMPLLGVLLIALAIYSLTLGGAKEGLAFL
FSPDWSALKDPGVYLAAISQAFFTLSLGMGALITYGSYVSKDSRLPGAAV
SVAGLDTAFAIIAGIMIFPAVFALGLSPSGGPGLVFVVLPDIFDSIRLGP
IVGIAFFILLGAAALSSAVSLLEVPVAYFMRKFDWSRKQAAITLGVIITL
LGIPSSLSFGVLGEVTIIPGLNIFDSVDFIASSVFLPLGGMIIALFIGWG
WKTSDALAESDLTDSVWGKLWILSLRFIAPIAILIVFLSAF

Ligand information

• Ligand ID: TRP
• InChI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
• InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
• SMILES:
  ACDLabs 10.04: O=C(O)C(N)Cc2c1ccccc1nc2
  OpenEye OEToolkits 1.5.0: c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
  OpenEye OEToolkits 1.5.0: c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
  CACTVS 3.341: N[CH](Cc1c[nH]c2ccccc12)C(O)=O
  CACTVS 3.341: N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
• Formula: C11 H12 N2 O2
• Name: TRYPTOPHAN
• ChEMBL: CHEMBL54976
• DrugBank: DB00150
• ZINC: ZINC000000083315
• PDB chain: 4us3 Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4us3 A Mechanism for Intracellular Release of Na+ by Neurotransmitter/Sodium Symporters
• Resolution: 2.098 Å
• Binding residue (original residue number in PDB): S25 A26 L29 G30 Y108 F230 T231 S233 M236 S327 L328
• Binding residue (residue number reindexed from 1): S18 A19 L22 G23 Y101 F223 T224 S226 M229 S320 L321
• Annotation score: 4
• Binding affinity: MOAD: Kd=4.8uM
  PDBbind-CN: -logKd/Ki=5.32,Kd=4.8uM

Gene Ontology

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:4us3, PDBe:4us3, PDBj:4us3
• PDBsum: 4us3
• PubMed: 25282149
• UniProt: Q9KDT3