Structure of PDB 5i73 Chain A Binding Site BS01

Receptor Information
>5i73 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 ID68P
InChIInChI=1S/C20H21FN2O/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
InChIKeyWSEQXVZVJXJVFP-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CN(C)CCC[C@@]1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
CACTVS 3.385CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3
CACTVS 3.385CN(C)CCC[C]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3
OpenEye OEToolkits 2.0.4CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
ACDLabs 12.01c1(ccc(cc1)F)C3(OCc2c3ccc(C#N)c2)CCCN(C)C
FormulaC20 H21 F N2 O
Name(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
ChEMBLCHEMBL1508
DrugBankDB01175
ZINCZINC000003800706
PDB chain5i73 Chain A Residue 701 [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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PDB5i73 X-ray structures and mechanism of the human serotonin transporter.
Resolution3.24 Å
Binding residue
(original residue number in PDB)		Y95 D98 I172 F335 F341 T497 G498 V501
Binding residue
(residue number reindexed from 1)		Y19 D22 I96 F259 F265 T421 G422 V425
Annotation score1
Binding affinityBindingDB: Ki=1nM,IC50=10.0nM,EC50=5100nM,Kd=2.6nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:5i73, PDBe:5i73, PDBj:5i73
PDBsum5i73
PubMed27049939
UniProtP31645|SC6A4_HUMAN Sodium-dependent serotonin transporter (Gene Name=SLC6A4)

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