Structure of PDB 4mme Chain B Binding Site BS03

Receptor Information
>4mme Chain B (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 ID29Q
InChIInChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2/t16-/m1/s1
InChIKeyZPXSCAKFGYXMGA-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[C]1(N2CCN=C2c3ccccc13)c4ccc(Cl)cc4
ACDLabs 12.01Clc1ccc(cc1)C4(O)c2c(cccc2)C3=NCCN34
CACTVS 3.385O[C@]1(N2CCN=C2c3ccccc13)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C3=NCCN3C2(c4ccc(cc4)Cl)O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C3=NCCN3[C@]2(c4ccc(cc4)Cl)O
FormulaC16 H13 Cl N2 O
Name(5R)-5-(4-chlorophenyl)-2,5-dihydro-3H-imidazo[2,1-a]isoindol-5-ol
ChEMBL
DrugBank
ZINCZINC000000000440
PDB chain4mme 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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PDB4mme Structural basis for action by diverse antidepressants on biogenic amine transporters.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y21 A22 D24 P101 V104 Y108 F253 G256 F259 G359
Binding residue
(residue number reindexed from 1)		Y17 A18 D20 P97 V100 Y104 F246 G249 F252 G352
Annotation score1
Binding affinityMOAD: Kd=318nM
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:4mme, PDBe:4mme, PDBj:4mme
PDBsum4mme
PubMed24121440
UniProtO67854

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