Structure of PDB 2q72 Chain A Binding Site BS04

Receptor Information
>2q72 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 IDIXX
InChIInChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
InChIKeyBCGWQEUPMDMJNV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CCCN1c2ccccc2CCc3c1cccc3
ACDLabs 10.04c1cc3c(cc1)CCc2c(cccc2)N3CCCN(C)C
CACTVS 3.341CN(C)CCCN1c2ccccc2CCc3ccccc13
FormulaC19 H24 N2
Name3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE;
5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine;
10,11-Dehydroimipramine;
Depramine
ChEMBLCHEMBL11
DrugBankDB00458
ZINCZINC000000020245
PDB chain2q72 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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PDB2q72 Antidepressant binding site in a bacterial homologue of neurotransmitter transporters.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R30 V33 Q34 A319 F320 D401
Binding residue
(residue number reindexed from 1)		R27 V30 Q31 A314 F315 D396
Annotation score1
Binding affinityMOAD: ic50=2090uM
PDBbind-CN: -logKd/Ki=2.68,IC50=2.09mM
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:2q72, PDBe:2q72, PDBj:2q72
PDBsum2q72
PubMed17687333
UniProtO67854

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