Structure of PDB 3gjc Chain B Binding Site BS02

Receptor Information
>3gjc Chain B (length=498) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFL
LVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPL
VVAIYYVYIESWTLGFAIKFLVGLVPEPPPNATDPDSILRPFKEFLYSYI
GVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTL
FILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIF
FTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKASVILGGSISIPAA
VAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAG
LTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDE
MDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVM
RYITPAFLAVLLVVWAREEETHWTVWITRFYIIGLFLFLTFLVFLAER
Ligand information
Ligand IDLEU
InChIInChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
InChIKeyROHFNLRQFUQHCH-YFKPBYRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)O)N
CACTVS 3.341CC(C)C[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)O)N
ACDLabs 10.04O=C(O)C(N)CC(C)C
CACTVS 3.341CC(C)C[CH](N)C(O)=O
FormulaC6 H13 N O2
NameLEUCINE
ChEMBLCHEMBL291962
DrugBankDB00149
ZINCZINC000003645145
PDB chain3gjc Chain B Residue 515 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3gjc Binding of an octylglucoside detergent molecule in the second substrate (S2) site of LeuT establishes an inhibitor-bound conformation
Resolution2.8 Å
Binding residue
(original residue number in PDB)		A22 G24 L25 G26 Y108 F253 T254 S256 F259 S355
Binding residue
(residue number reindexed from 1)		A20 G22 L23 G24 Y106 F251 T252 S254 F257 S353
Annotation score4
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:3gjc, PDBe:3gjc, PDBj:3gjc
PDBsum3gjc
PubMed19307590
UniProtO67854

[Back to BioLiP]