Structure of PDB 4mm8 Chain A Binding Site BS03

Receptor Information
>4mm8 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]
REHWATRLGLILAMAGYAVDLGNFLRFPVQAAENGGGAFMIPYIIAFLLV
GIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVV
ASYYVYIESWTLGFAIKFLVGLVPEPPTDPDSILRPFKEFLYSYIGVPKG
DEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAV
FLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFSLGL
GFGVLITFASYVRKDQDIVLSGLTAATLNEKASVILGGSISIPAAVAFFG
VANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSI
AGMQGMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWA
TGIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITP
AFLAVLLVVWAREYITHWTVWITRFYIIGLFLFLTFLVFLAERRRNHE
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 chain4mm8 Chain A Residue 603 [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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PDB4mm8 Structural basis for action by diverse antidepressants on biogenic amine transporters.
Resolution3.31 Å
Binding residue
(original residue number in PDB)		Y21 A22 D24 V104 A105 Y108 F253 G256 F259 G359 T408
Binding residue
(residue number reindexed from 1)		Y17 A18 D20 V100 A101 Y104 F246 G249 F252 G352 T401
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.11,Ki=778nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0035725 sodium ion transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Biological Process
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Cellular Component
External links
PDB RCSB:4mm8, PDBe:4mm8, PDBj:4mm8
PDBsum4mm8
PubMed24121440
UniProtO67854

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