Structure of PDB 3hfx Chain A Binding Site BS01

Receptor Information
>3hfx Chain A (length=493) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKVFFPPLIIVGILCWLTVRDLDAANVVINAVFSYVTNVWGWAFEWYMVV
MLFGWFWLVFGPYAKKRLGNEPPEFSTASWIFMMFASCTSAAVLFWGSIE
IYYYISTPPFGLEPNSTGAKELGLAYSLFHWGPLPWATYSFLSVAFAYFF
FVRKMEVIRPSSTLVPLVGEKHAKGLFGTIVDNFYLVALIFAMGTSLGLA
TPLVTECMQWLFGIPHTLQLDAIIITCWIILNAICVACGLQKGVRIASDV
RSYLSFLMLGWVFIVSGASFIMNYFTDSVGMLLMYLPRMLFYTDPIAKGG
FPQGWTVFYWAWWVIYAIQMSIFLARISRGRTVRELCFGMVLGLTASTWI
LWTVLGSNTLLLIDKNIINIPNLIEQYGVARAIIETWAALPLSTATMWGF
FILCFIATVTLVNACSYTLAMSTCREVRDGEEPPLLVRIGWSILVGIIGI
VLLALGGLKPIQTAIIAGGCPLFFVNIMVTLSFIKDAKQNWKD
Ligand information
Ligand ID152
InChIInChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1
InChIKeyPHIQHXFUZVPYII-ZCFIWIBFSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N+](C)(C)C[C@@H](CC(=O)O)O
CACTVS 3.341C[N+](C)(C)C[CH](O)CC(O)=O
OpenEye OEToolkits 1.5.0C[N+](C)(C)CC(CC(=O)O)O
CACTVS 3.341C[N+](C)(C)C[C@H](O)CC(O)=O
ACDLabs 10.04O=C(O)CC(O)C[N+](C)(C)C
FormulaC7 H16 N O3
NameCARNITINE;
(3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM
ChEMBLCHEMBL1229656
DrugBankDB02648
ZINCZINC000003079340
PDB chain3hfx Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hfx Crystal structure of the carnitine transporter and insights into the antiport mechanism
Resolution3.15 Å
Binding residue
(original residue number in PDB)		W142 W323 W324 Y327
Binding residue
(residue number reindexed from 1)		W131 W312 W313 Y316
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015226 carnitine transmembrane transporter activity
GO:0015297 antiporter activity
GO:0022857 transmembrane transporter activity
GO:0044667 (R)-carnitine:4-(trimethylammonio)butanoate antiporter activity
Biological Process
GO:0009437 carnitine metabolic process
GO:0015879 carnitine transport
GO:0071705 nitrogen compound transport
GO:1900749 (R)-carnitine transport
GO:1900751 4-(trimethylammonio)butanoate transport
GO:1902270 (R)-carnitine transmembrane transport
GO:1902603 carnitine transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3hfx, PDBe:3hfx, PDBj:3hfx
PDBsum3hfx
PubMed20357772
UniProtP31553|CAIT_ECOLI L-carnitine/gamma-butyrobetaine antiporter (Gene Name=caiT)

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