Structure of PDB 4mmc Chain A Binding Site BS04

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 604 [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)		F320 D404
Binding residue
(residue number reindexed from 1)		F313 D397
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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