Structure of PDB 4mm4 Chain B Binding Site BS03

Receptor Information
>4mm4 Chain B (length=499) 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
AFLAVLLVVWAREYIPTHWTVWITRFYIIGLFLFLTFLVFLAERRRNHE
Ligand information
Ligand ID8PR
InChIInChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
InChIKeyAHOUBRCZNHFOSL-YOEHRIQHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc(ccc1C2CCNCC2COc3ccc4c(c3)OCO4)F
CACTVS 3.370Fc1ccc(cc1)[CH]2CCNC[CH]2COc3ccc4OCOc4c3
CACTVS 3.370Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3
OpenEye OEToolkits 1.7.2c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F
ACDLabs 12.01Fc1ccc(cc1)C2CCNCC2COc3ccc4OCOc4c3
FormulaC19 H20 F N O3
NameParoxetine;
(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine
ChEMBLCHEMBL490
DrugBankDB00715
ZINCZINC000000527386
PDB chain4mm4 Chain B Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mm4 Structural basis for action by diverse antidepressants on biogenic amine transporters.
Resolution2.886 Å
Binding residue
(original residue number in PDB)		Y21 A22 D24 A105 Y108 F253 F259 S355 S356 G359
Binding residue
(residue number reindexed from 1)		Y17 A18 D20 A101 Y104 F246 F252 S348 S349 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
View graph for
Cellular Component
External links
PDB RCSB:4mm4, PDBe:4mm4, PDBj:4mm4
PDBsum4mm4
PubMed24121440
UniProtO67854

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