Structure of PDB 5i75 Chain A Binding Site BS03

Receptor Information
>5i75 Chain A (length=540) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GERETWGKKVDFLLSVIGYAVDLGNVWRFPYICAQNGGGAFLLPYTIMAI
FGGIPLFYMELALGQYHRNGCISIWRKICPIFKGIGYAICIIAFYIASYY
NTIMAWALYYLISSFTDQLPWTSCKNSWNTGNCTNYFSEDNITWTLHSTS
PAEEFYTRHVLQIHRSKGLQDLGGISWQLALCIMLIFTVIYFSIWKGVKT
SGKVVWVTATFPYIALSVLLVRGATLPGAWRGVLFYLKPNWQKLLETGVW
IDAAAQIFFSLGPGFGVLLAFASYNKFNNNCYQDALVTSVVNCMTSFVSG
FVIFTVLGYMAEMRNEDVSEVAKDAGPSLLFITYAEAIANMPASTFFAII
FFLMLITLGLDSSFAGLEGVITAVLDEFPHVWAKRRERFVLAVVITCFFG
SLVTLTFGGAYVVKLLEEYATGPAVLTVALIEAVAVSWFYGITQFCRDVK
EMLGFSPGWFWRICWVAISPLFLLFIIASFLMSPPQLRLFQYNYPYWSII
LGYAIGTSSFICIPTYIAYRLIITPGTFKERIIKSITPET
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 chain5i75 Chain A Residue 705 [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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PDB5i75 X-ray structures and mechanism of the human serotonin transporter.
Resolution3.49 Å
Binding residue
(original residue number in PDB)		Q332 F335 E494 G498 P499 L502 F556
Binding residue
(residue number reindexed from 1)		Q256 F259 E418 G422 P423 L426 F480
Annotation score1
Binding affinityBindingDB: IC50=4700nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:5i75, PDBe:5i75, PDBj:5i75
PDBsum5i75
PubMed27049939
UniProtP31645|SC6A4_HUMAN Sodium-dependent serotonin transporter (Gene Name=SLC6A4)

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