Structure of PDB 4mmc Chain A Binding Site BS03

Receptor Information
>4mmc 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 ID29J
InChIInChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/t15-/m0/s1
InChIKeyKYYIDSXMWOZKMP-HNNXBMFYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OC2(C(c1ccc(O)cc1)CN(C)C)CCCCC2
OpenEye OEToolkits 1.7.6CN(C)C[C@@H](c1ccc(cc1)O)C2(CCCCC2)O
OpenEye OEToolkits 1.7.6CN(C)CC(c1ccc(cc1)O)C2(CCCCC2)O
CACTVS 3.385CN(C)C[C@@H](c1ccc(O)cc1)C2(O)CCCCC2
CACTVS 3.385CN(C)C[CH](c1ccc(O)cc1)C2(O)CCCCC2
FormulaC16 H25 N O2
Name4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
ChEMBL
DrugBank
ZINCZINC000002525885
PDB chain4mmc 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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PDB4mmc Structural basis for action by diverse antidepressants on biogenic amine transporters.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y21 D24 V104 Y108 F259 S355 G359
Binding residue
(residue number reindexed from 1)		Y17 D20 V100 Y104 F252 S348 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

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Biological Process
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Cellular Component
External links
PDB RCSB:4mmc, PDBe:4mmc, PDBj:4mmc
PDBsum4mmc
PubMed24121440
UniProtO67854

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