Structure of PDB 6awp Chain A Binding Site BS01

Receptor Information
>6awp Chain A (length=544) 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
SIILGYAIGTSSFICIPTYIAYRLIITPGTFKERIIKSITPETP
Ligand information
Ligand IDFVX
InChIInChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+
InChIKeyCJOFXWAVKWHTFT-XSFVSMFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COCCCC/C(=N\OCCN)/c1ccc(cc1)C(F)(F)F
CACTVS 3.370
OpenEye OEToolkits 1.7.6		COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F
CACTVS 3.370COCCCC\C(=N/OCCN)c1ccc(cc1)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(\C(=N\OCCN)CCCCOC)cc1
FormulaC15 H21 F3 N2 O2
NameFluvoxamine;
2-[({(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino)oxy]ethanamine
ChEMBLCHEMBL814
DrugBankDB00176
ZINCZINC000003872605
PDB chain6awp 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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PDB6awp Structural basis for recognition of diverse antidepressants by the human serotonin transporter.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		Y95 A96 D98 I172 F335 S336 F341 S438 G442
Binding residue
(residue number reindexed from 1)		Y22 A23 D25 I99 F262 S263 F268 S365 G369
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.16,Kd=69nM
BindingDB: Ki=14nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:6awp, PDBe:6awp, PDBj:6awp
PDBsum6awp
PubMed29379174
UniProtP31645|SC6A4_HUMAN Sodium-dependent serotonin transporter (Gene Name=SLC6A4)

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