Structure of PDB 2qb4 Chain A Binding Site BS04

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 801 [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)		R30 V33 Q34 I111 A319 F320 D401
Binding residue
(residue number reindexed from 1)		R26 V29 Q30 I107 A313 F314 D395
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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