Structure of PDB 2qb4 Chain A Binding Site BS05

Receptor Information
>2qb4 Chain A (length=510) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLV
GIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVV
AIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPK
GDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILA
VFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLS
LGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFF
GVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSS
IAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFW
AGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYIT
PAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAER
RRNHESAGTL
Ligand information
Ligand IDDSM
InChIInChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
InChIKeyHCYAFALTSJYZDH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CNCCCN1c2ccccc2CCc3ccccc13
ACDLabs 10.04c1cc3c(cc1)CCc2c(cccc2)N3CCCNC
OpenEye OEToolkits 1.5.0CNCCCN1c2ccccc2CCc3c1cccc3
FormulaC18 H22 N2
Name3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPROPAN-1-AMINE;
Desipramine;
Norpramin
ChEMBLCHEMBL72
DrugBankDB01151
ZINCZINC000001530611
PDB chain2qb4 Chain A Residue 802 [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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PDB2qb4 Antidepressant binding site in a bacterial homologue of neurotransmitter transporters.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R193 F194 I197 F350
Binding residue
(residue number reindexed from 1)		R187 F188 I191 F344
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:2qb4, PDBe:2qb4, PDBj:2qb4
PDBsum2qb4
PubMed17687333
UniProtO67854

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