Structure of PDB 4mmb Chain A Binding Site BS03

Receptor Information
>4mmb 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
AIYYVYIESWTLGFAIKFLVGLVPEPPTDPDSILRPFKEFLYSYIGVPKG
DEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAV
FLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFSLGL
GFGAIITFASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFG
VANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSI
AGMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWA
GTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITP
AFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERR
RNHE
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 chain4mmb Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mmb Structural basis for action by diverse antidepressants on biogenic amine transporters.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		D24 P101 V104 A105 Y108 F253 F259 G359
Binding residue
(residue number reindexed from 1)		D20 P97 V100 A101 Y104 F246 F252 G352
Annotation score1
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
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Cellular Component
External links
PDB RCSB:4mmb, PDBe:4mmb, PDBj:4mmb
PDBsum4mmb
PubMed24121440
UniProtO67854

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