Structure of PDB 9f33 Chain R Binding Site BS01

Receptor Information
>9f33 Chain R (length=273) Species: 6100,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLV
ATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASIWNLCAISIDR
YTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDP
TVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRIREKKA
TQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSA
LNPVIYTTFNIEFRKAFLKILSC
Ligand information
Ligand IDA1H9N
InChIInChI=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
InChIKeyJQBHQHNVJCDNEL-SLHLXQHXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1COC(CN1CC2CC2CCNC(=O)c3cc4ccccc4[nH]3)c5ccc(nc5)N
OpenEye OEToolkits 2.0.7C[C@H]1CO[C@H](CN1C[C@H]2C[C@@H]2CCNC(=O)c3cc4ccccc4[nH]3)c5ccc(nc5)N
CACTVS 3.385C[CH]1CO[CH](CN1C[CH]2C[CH]2CCNC(=O)c3[nH]c4ccccc4c3)c5ccc(N)nc5
CACTVS 3.385C[C@H]1CO[C@H](CN1C[C@H]2C[C@@H]2CCNC(=O)c3[nH]c4ccccc4c3)c5ccc(N)nc5
FormulaC25 H31 N5 O2
NameN-[2-[(1R,2S)-2-[[(2S,5S)-2-(6-azanylpyridin-3-yl)-5-methyl-morpholin-4-yl]methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain9f33 Chain R Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB9f33 A bitopic agonist bound to the dopamine 3 receptor reveals a selectivity site.
Resolution3.05 Å
Binding residue
(original residue number in PDB)		H29 G93 G94 D110 V111 C114 S192 F345 F346 T369
Binding residue
(residue number reindexed from 1)		H1 G65 G66 D82 V83 C86 S164 F218 F219 T242
Annotation score1
External links
PDB RCSB:9f33, PDBe:9f33, PDBj:9f33
PDBsum9f33
PubMed39237617
UniProtP35462;
P42212|GFP_AEQVI Green fluorescent protein (Gene Name=GFP)

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