Structure of PDB 5i74 Chain A Binding Site BS01

Receptor Information
>5i74 Chain A (length=542) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSQGERETWGKKVDFLLSVIGYAVDLGNVWRFPYICAQNGGGAFLLPYTI
MAIFGGIPLFYMELALGQYHRNGCISIWRKICPIFKGIGYAICIIAFYIA
SYYNTIMAWALYYLISSFTDQLPWTSCKNSWNTGNCTNYFSEDNITWTLH
STSPAEEFYTRHVLQIHRSKGLQDLGGISWQLALCIMLIFTVIYFSIWKG
VKTSGKVVWVTATFPYIALSVLLVRGATLPGAWRGVLFYLKPNWQKLLET
GVWIDAAAQIFFSLGPGFGVLLAFASYNKFNNNCYQDALVTSVVNCMTSF
VSGFVIFTVLGYMAEMRNEDVSEVAKDAGPSLLFITYAEAIANMPASTFF
AIIFFLMLITLGLDSSFAGLEGVITAVLDEFPHVWAKRRERFVLAVVITC
FFGSLVTLTFGGAYVVKLLEEYATGPAVLTVALIEAVAVSWFYGITQFCR
DVKEMLGFSPGWFWRICWVAISPLFLLFIIASFLMSPPQLRLFQYNYPYW
SIILGYAIGTSSFICIPTYIAYRLIITPGTFKERIIKSITPE
Ligand information
Ligand ID69D
InChIInChI=1S/C20H21BrN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
InChIKeySOYXTZZNZQFLGF-FQEVSTJZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)CCC[C]1(OCc2cc(ccc12)C#N)c3ccc(Br)cc3
ACDLabs 12.01C1(c2c(CO1)cc(cc2)C#N)(c3ccc(cc3)Br)CCCN(C)C
OpenEye OEToolkits 2.0.4CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)Br
OpenEye OEToolkits 2.0.4CN(C)CCC[C@@]1(c2ccc(cc2CO1)C#N)c3ccc(cc3)Br
CACTVS 3.385CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(Br)cc3
FormulaC20 H21 Br N2 O
Name(1S)-1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
ChEMBL
DrugBank
ZINCZINC000103245818
PDB chain5i74 Chain A Residue 700 [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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PDB5i74 X-ray structures and mechanism of the human serotonin transporter.
Resolution3.395 Å
Binding residue
(original residue number in PDB)		Y95 A96 D98 I172 A173 F335 F341 S439
Binding residue
(residue number reindexed from 1)		Y22 A23 D25 I99 A100 F262 F268 S366
Annotation score1
Binding affinityBindingDB: IC50=4700nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:5i74, PDBe:5i74, PDBj:5i74
PDBsum5i74
PubMed27049939
UniProtP31645|SC6A4_HUMAN Sodium-dependent serotonin transporter (Gene Name=SLC6A4)

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