Structure of PDB 4mm7 Chain A Binding Site BS03

Receptor Information
>4mm7 Chain A (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 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 chain4mm7 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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PDB4mm7 Structural basis for action by diverse antidepressants on biogenic amine transporters.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		Y21 V104 Y108 F253 F259 S355
Binding residue
(residue number reindexed from 1)		Y17 V100 Y104 F246 F252 S348
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.63,Ki=235.5uM
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:4mm7, PDBe:4mm7, PDBj:4mm7
PDBsum4mm7
PubMed24121440
UniProtO67854

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