Structure of PDB 8v6u Chain A Binding Site BS01

Receptor Information
>8v6u Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLV
MPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTASIMHLCAISLDRYVAI
QNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSC
LLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQISNEQKACKVLGIVF
FLFVVMWCPFFITNIMAVICNEDVIGALLNVFVWIGYLSSAVNPLVYTLF
NKTYRSAFSR
Ligand information
Ligand IDYEQ
InChIInChI=1S/C17H21N3O/c1-13(17-18-9-3-10-19-17)20-11-2-4-15(12-20)14-5-7-16(21)8-6-14/h3,5-10,13,15,21H,2,4,11-12H2,1H3/t13-,15+/m1/s1
InChIKeyJDCMEPNJYDYSCB-HIFRSBDPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1ncccn1)N2CCCC(C2)c3ccc(cc3)O
CACTVS 3.385C[CH](N1CCC[CH](C1)c2ccc(O)cc2)c3ncccn3
CACTVS 3.385C[C@@H](N1CCC[C@@H](C1)c2ccc(O)cc2)c3ncccn3
OpenEye OEToolkits 2.0.7C[C@H](c1ncccn1)N2CCC[C@@H](C2)c3ccc(cc3)O
ACDLabs 12.01CC(c1ncccn1)N1CCCC(C1)c1ccc(O)cc1
FormulaC17 H21 N3 O
Name4-{(3R)-1-[(1R)-1-(pyrimidin-2-yl)ethyl]piperidin-3-yl}phenol
ChEMBL
DrugBank
ZINC
PDB chain8v6u Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8v6u AlphaFold2 structures guide prospective ligand discovery.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		D155 L228 G238 S242
Binding residue
(residue number reindexed from 1)		D78 L151 G161 S165
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8v6u, PDBe:8v6u, PDBj:8v6u
PDBsum8v6u
PubMed38753765
UniProtP28223|5HT2A_HUMAN 5-hydroxytryptamine receptor 2A (Gene Name=HTR2A)

[Back to BioLiP]