Structure of PDB 3gwv Chain A Binding Site BS02

Receptor Information
>3gwv Chain A (length=498) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLV
GIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVV
AIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPK
GDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILA
VFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLS
LGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFF
GVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSS
IAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFW
AGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYIT
PAFLAVLLVVWAREYITHWTVWITRFYIIGLFLFLTFLVFLAERRRNH
Ligand information
Ligand IDRFX
InChIInChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m1/s1
InChIKeyRTHCYVBBDHJXIQ-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CNCC[CH](Oc1ccc(cc1)C(F)(F)F)c2ccccc2
CACTVS 3.341CNCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2
OpenEye OEToolkits 1.5.0CNCCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F
OpenEye OEToolkits 1.5.0CNCC[C@H](c1ccccc1)Oc2ccc(cc2)C(F)(F)F
ACDLabs 10.04FC(F)(F)c2ccc(OC(c1ccccc1)CCNC)cc2
FormulaC17 H18 F3 N O
Name(3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;
Fluoxetine
ChEMBLCHEMBL153036
DrugBankDB08472
ZINCZINC000001530638
PDB chain3gwv Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gwv Antidepressant specificity of serotonin transporter suggested by three LeuT-SSRI structures.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		L25 R30 A319 F320 L400 D401 D404
Binding residue
(residue number reindexed from 1)		L21 R26 A313 F314 L394 D395 D398
Annotation score1
Binding affinityMOAD: ic50=2.54mM
PDBbind-CN: -logKd/Ki=2.60,IC50=2.54mM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0035725 sodium ion transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3gwv, PDBe:3gwv, PDBj:3gwv
PDBsum3gwv
PubMed19430461
UniProtO67854

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