Structure of PDB 3mpq Chain A Binding Site BS02

Receptor Information
>3mpq Chain A (length=490) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLL
VGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLV
VAIYYVYIESWTLGFAIKFLVGLVPEPDPDSILRPFKEFLYSYIGVPKGD
EPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFCLAVF
LVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLG
FGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGV
ANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIA
IMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAG
TIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPA
FLAVLLVVTHWTVWITRFYIIGLFLFLTFLVFLAERRRNH
Ligand information
Ligand IDMTN
InChIInChI=1S/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3
InChIKeyMXZPGYFBZHBAQM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC1(C)C=C(CS[S](C)(=O)=O)C(C)(C)N1[O]
OpenEye OEToolkits 1.7.2CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C
ACDLabs 12.01ON1C(C=C(CSS(=O)(=O)C)C1(C)C)(C)C
FormulaC10 H18 N O3 S2
NameS-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate;
MTSL
ChEMBL
DrugBankDB08217
ZINCZINC000002569540
PDB chain3mpq 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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PDB3mpq Structural origins of nitroxide side chain dynamics on membrane protein alpha-helical sites.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		C204 V207 F208
Binding residue
(residue number reindexed from 1)		C196 V199 F200
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:3mpq, PDBe:3mpq, PDBj:3mpq
PDBsum3mpq
PubMed20964375
UniProtO67854

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