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BioLiP

Structure of PDB 8zmf Chain A Binding Site BS01

Receptor Information
>8zmf Chain A (length=331) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPDGVQNWPALSIVIIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSLA
IADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHLC
AISLDRYVAIRNPIFNSRTKAIMKIAIVWAISIGVSVPIPVIGLRDEEKV
FVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYCLTIYVLRRQAADLED
NWETLNDNLKVIALTKMRAAALDAQKARHGFDILTRNAYIQKYLQAINNE
RKASKVLGIVFFVFLIMWCPFFITNILSVLCEKSCNQKLMEKLLNVFVWI
GYVNSGINPLVYTLFNKIYRRAFSNYLRCNY
Ligand information
Ligand IDA1L10
InChIInChI=1S/C27H36FN3O2/c1-20(2)18-33-24-10-6-21(7-11-24)16-29-26(32)31(17-22-4-8-23(28)9-5-22)25-12-15-30(3)19-27(25)13-14-27/h4-11,20,25H,12-19H2,1-3H3,(H,29,32)
InChIKeyKQRKHYJZSCKWTF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)COc1ccc(cc1)CNC(=O)N(Cc2ccc(cc2)F)C3CCN(CC34CC4)C
CACTVS 3.385CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[C@H]3CCN(C)CC34CC4)cc1
CACTVS 3.385CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[CH]3CCN(C)CC34CC4)cc1
OpenEye OEToolkits 2.0.7CC(C)COc1ccc(cc1)CNC(=O)N(Cc2ccc(cc2)F)[C@H]3CCN(CC34CC4)C
FormulaC27 H36 F N3 O2
Name1-[(4-fluorophenyl)methyl]-1-[(8~{S})-5-methyl-5-azaspiro[2.5]octan-8-yl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
ChEMBL
DrugBank
ZINC
PDB chain8zmf Chain A Residue 1201 [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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PDB8zmf Dual 5-HT 2A and 5-HT 2C Receptor Inverse Agonist That Affords In Vivo Antipsychotic Efficacy with Minimal hERG Inhibition for the Treatment of Dementia-Related Psychosis.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		D134 V135 S138 T139 I142 V185 I189 F214 G218 W324 F327 F328 V354
Binding residue
(residue number reindexed from 1)		D88 V89 S92 T93 I96 V135 I139 F164 G168 W268 F271 F272 V298
Annotation score1
External links
PDB RCSB:8zmf, PDBe:8zmf, PDBj:8zmf
PDBsum8zmf
PubMed39137033
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P28335|5HT2C_HUMAN 5-hydroxytryptamine receptor 2C (Gene Name=HTR2C)

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