Structure of PDB 4mm5 Chain A Binding Site BS03

Receptor Information
>4mm5 Chain A (length=497) 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
AFLAVLLVVWAREYTHWTVWITRFYIIGLFLFLTFLVFLAERRRNHE
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 chain4mm5 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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PDB4mm5 Structural basis for action by diverse antidepressants on biogenic amine transporters.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Y21 D24 P101 Y108 F253 G256 F259 S355 G359
Binding residue
(residue number reindexed from 1)		Y17 D20 P97 Y104 F246 G249 F252 S348 G352
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.74,Kd=18nM
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:4mm5, PDBe:4mm5, PDBj:4mm5
PDBsum4mm5
PubMed24121440
UniProtO67854

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