Structure of PDB 4mm6 Chain A Binding Site BS03

Receptor Information
>4mm6 Chain A (length=504) 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
AFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERR
RNHE
Ligand information
Ligand ID29E
InChIInChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
InChIKeyZEUITGRIYCTCEM-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNCC[C@@H](c1cccs1)Oc2cccc3c2cccc3
CACTVS 3.385CNCC[C@H](Oc1cccc2ccccc12)c3sccc3
ACDLabs 12.01O(c1cccc2c1cccc2)C(c3sccc3)CCNC
OpenEye OEToolkits 1.7.6CNCCC(c1cccs1)Oc2cccc3c2cccc3
CACTVS 3.385CNCC[CH](Oc1cccc2ccccc12)c3sccc3
FormulaC18 H19 N O S
Name(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine;
Duloxetine
ChEMBLCHEMBL1175
DrugBankDB00476
ZINCZINC000001536779
PDB chain4mm6 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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PDB4mm6 Structural basis for action by diverse antidepressants on biogenic amine transporters.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		Y21 A22 D24 P101 V104 A105 Y108 F253 S254 F259 S356 G359 T408
Binding residue
(residue number reindexed from 1)		Y17 A18 D20 P97 V100 A101 Y104 F246 S247 F252 S349 G352 T401
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.69,Ki=205nM
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:4mm6, PDBe:4mm6, PDBj:4mm6
PDBsum4mm6
PubMed24121440
UniProtO67854

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