Structure of PDB 3f3c Chain A Binding Site BS01

Receptor Information
>3f3c Chain A (length=509) Species: 63363 (Aquifex aeolicus) [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
RRNHESAGT
Ligand information
Ligand IDPFF
InChIInChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKeyXWHHYOYVRVGJJY-QMMMGPOBSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc1ccc(cc1)CC(C(=O)O)N
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(C(=O)O)N)F
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@@H](C(=O)O)N)F
CACTVS 3.341N[C@@H](Cc1ccc(F)cc1)C(O)=O
CACTVS 3.341N[CH](Cc1ccc(F)cc1)C(O)=O
FormulaC9 H10 F N O2
Name4-FLUORO-L-PHENYLALANINE
ChEMBLCHEMBL1235242
DrugBank
ZINCZINC000000113778
PDB chain3f3c Chain A Residue 601 [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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PDB3f3c A competitive inhibitor traps LeuT in an open-to-out conformation.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N21 A22 G24 G26 Y108 F253 T254 S256 F259 S355 I359
Binding residue
(residue number reindexed from 1)		N17 A18 G20 G22 Y104 F247 T248 S250 F253 S349 I353
Annotation score1
Binding affinityMOAD: Ki=950nM
PDBbind-CN: -logKd/Ki=6.02,Ki=950nM
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:3f3c, PDBe:3f3c, PDBj:3f3c
PDBsum3f3c
PubMed19074341
UniProtO67854

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