Structure of PDB 9f34 Chain R Binding Site BS01

Receptor Information

>9f34 Chain R (length=270) Species: 6100,9606

YALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATL
VMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASIWNLCAISIDRYTA
VVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVC
SISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRIREKKATQM
VAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNP
VIYTTFNIEFRKAFLKILSC

Ligand information

• Ligand ID: A1H9N
• InChI: InChI=1S/C25H31N5O2/c1-16-15-32-23(19-6-7-24(26)28-12-19)14-30(16)13-20-10-17(20)8-9-27-25(31)22-11-18-4-2-3-5-21(18)29-22/h2-7,11-12,16-17,20,23,29H,8-10,13-15H2,1H3,(H2,26,28)(H,27,31)/t16-,17-,20+,23+/m0/s1
• InChIKey: JQBHQHNVJCDNEL-SLHLXQHXSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC1COC(CN1CC2CC2CCNC(=O)c3cc4ccccc4[nH]3)c5ccc(nc5)N
  OpenEye OEToolkits 2.0.7: C[C@H]1CO[C@H](CN1C[C@H]2C[C@@H]2CCNC(=O)c3cc4ccccc4[nH]3)c5ccc(nc5)N
  CACTVS 3.385: C[CH]1CO[CH](CN1C[CH]2C[CH]2CCNC(=O)c3[nH]c4ccccc4c3)c5ccc(N)nc5
  CACTVS 3.385: C[C@H]1CO[C@H](CN1C[C@H]2C[C@@H]2CCNC(=O)c3[nH]c4ccccc4c3)c5ccc(N)nc5
• Formula: C25 H31 N5 O2
• Name: N-[2-[(1R,2S)-2-[[(2S,5S)-2-(6-azanylpyridin-3-yl)-5-methyl-morpholin-4-yl]methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide
• PDB chain: 9f34 Chain R Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9f34 A bitopic agonist bound to the dopamine 3 receptor reveals a selectivity site.
• Resolution: 3.09 Å
• Binding residue (original residue number in PDB): L89 D110 C114 W342 F345 F346 P362 Y365 T369 Y373
• Binding residue (residue number reindexed from 1): L58 D79 C83 W212 F215 F216 P232 Y235 T239 Y243
• Annotation score: 1

External links

• PDB: RCSB:9f34, PDBe:9f34, PDBj:9f34
• PDBsum: 9f34
• PubMed: 39237617
• UniProt: P35462;
  P42212|GFP_AEQVI Green fluorescent protein (Gene Name=GFP)