Structure of PDB 6w2b Chain A Binding Site BS01

Receptor Information
>6w2b 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
AIIFFLMLITLGLDSTFAGLEGVITAVLDEFPHVWAKRRERFVLAVVITC
FFGSLVTLTFGGAYVVKLLEEYATGPAVLTVALIEAVAVSWFYGITQFCR
DVKEMLGFSPGWFWRICWVAISPLFLLFIIASFLMSPPQLRLFQYNYPYW
SIILGYAIGTSSFICIPTYIAYRLIITPGTFKERIIKSITPETP
Ligand information
Ligand IDRFS
InChIInChI=1S/C19H20BrNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
InChIKeySESIBYYWBYIMLH-YOEHRIQHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)Br
ACDLabs 12.01c4(ccc(C1CCNCC1COc2cc3c(cc2)OCO3)cc4)Br
CACTVS 3.385Brc1ccc(cc1)[CH]2CCNC[CH]2COc3ccc4OCOc4c3
OpenEye OEToolkits 2.0.7c1cc(ccc1C2CCNCC2COc3ccc4c(c3)OCO4)Br
CACTVS 3.385Brc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3
FormulaC19 H20 Br N O3
NameBr-paroxetine;
(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}-4-(4-bromophenyl)piperidine
ChEMBLCHEMBL4848081
DrugBank
ZINC
PDB chain6w2b Chain A Residue 703 [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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PDB6w2b Chemical and structural investigation of the paroxetine-human serotonin transporter complex.
Resolution4.7 Å
Binding residue
(original residue number in PDB)		Y95 A96 D98 A169 F335 F341 S438 T439 G442 T497 V501
Binding residue
(residue number reindexed from 1)		Y22 A23 D25 A96 F262 F268 S365 T366 G369 T424 V428
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:6w2b, PDBe:6w2b, PDBj:6w2b
PDBsum6w2b
PubMed32618269
UniProtP31645|SC6A4_HUMAN Sodium-dependent serotonin transporter (Gene Name=SLC6A4)

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