Structure of PDB 2qei Chain A Binding Site BS05

Receptor Information
>2qei Chain A (length=511) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLL
VGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLV
VAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVP
KGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFIL
AVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTL
SLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAF
FGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTS
SIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDF
WAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYI
TPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAE
RRRNHESAGTL
Ligand information
Ligand IDCXX
InChIInChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
InChIKeyGDLIGKIOYRNHDA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13
ACDLabs 10.04Clc1ccc3c(c1)N(c2ccccc2CC3)CCCN(C)C
OpenEye OEToolkits 1.5.0CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl
FormulaC19 H23 Cl N2
Name3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE;
3-chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine
ChEMBLCHEMBL415
DrugBankDB01242
ZINCZINC000000020248
PDB chain2qei Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qei Antidepressant binding site in a bacterial homologue of neurotransmitter transporters.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		R185 R193 F194 F350
Binding residue
(residue number reindexed from 1)		R180 R188 F189 F345
Annotation score1
Binding affinityMOAD: ic50~5uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0035725 sodium ion transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Biological Process
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Cellular Component
External links
PDB RCSB:2qei, PDBe:2qei, PDBj:2qei
PDBsum2qei
PubMed17687333
UniProtO67854

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