Structure of PDB 4mma Chain A Binding Site BS03

Receptor Information
>4mma Chain A (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
ASYYVYIESWTLGFAIKFLVGLVPEPPTDPDSILRPFKEFLYSYIGVPKG
DEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAV
FLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFSLGL
GFGVLITFASYVRKDQDIVLSGLTAATLNEKASVILGGSISIPAAVAFFG
VANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSI
AGMQGMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWA
TGIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITP
AFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERR
RNHE
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 chain4mma Chain A Residue 603 [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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PDB4mma Structural basis for action by diverse antidepressants on biogenic amine transporters.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		Y21 D24 P101 V104 A105 Y108 F259 S355 S356 G359 T408
Binding residue
(residue number reindexed from 1)		Y17 D20 P97 V100 A101 Y104 F252 S348 S349 G352 T401
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.04,Ki=920nM
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
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Cellular Component
External links
PDB RCSB:4mma, PDBe:4mma, PDBj:4mma
PDBsum4mma
PubMed24121440
UniProtO67854

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