Structure of PDB 3gwu Chain A Binding Site BS02

Receptor Information
>3gwu Chain A (length=509) 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
PAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAER
RRNHESAGT
Ligand information
Ligand IDSRE
InChIInChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
InChIKeyVGKDLMBJGBXTGI-SJCJKPOMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl
CACTVS 3.341CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13
OpenEye OEToolkits 1.5.0CNC1CCC(c2c1cccc2)c3ccc(c(c3)Cl)Cl
ACDLabs 10.04Clc1ccc(cc1Cl)C3c2c(cccc2)C(NC)CC3
CACTVS 3.341CN[CH]1CC[CH](c2ccc(Cl)c(Cl)c2)c3ccccc13
FormulaC17 H17 Cl2 N
Name(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;
Sertraline
ChEMBLCHEMBL809
DrugBankDB01104
ZINCZINC000001853550
PDB chain3gwu Chain A Residue 801 [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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PDB3gwu Antidepressant specificity of serotonin transporter suggested by three LeuT-SSRI structures.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		L29 R30 Y108 F253 A319 D401 D404
Binding residue
(residue number reindexed from 1)		L25 R26 Y104 F247 A313 D395 D398
Annotation score1
Binding affinityMOAD: ic50=19.7uM
PDBbind-CN: -logKd/Ki=4.71,IC50=19.7uM
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:3gwu, PDBe:3gwu, PDBj:3gwu
PDBsum3gwu
PubMed19430461
UniProtO67854

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