Structure of PDB 1s5o Chain A Binding Site BS01

Receptor Information
>1s5o Chain A (length=591) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHTDPLPRLPVPPLQQSLDHYLKALQPIVSEEEWAHTKQLVDEFQASGGV
GERLQKGLERRARKTENWLSEWWLKTAYLQYRQPVVIYSSPGVMLPKQDF
VDLQGQLRFAAKLIEGVLDFKVMIDNETLPVEYLGGKPLCMNQYYQILSS
CRVPGPKQDTVSNFSKTKKPPTHITVVHNYQFFELDVYHSDGTPLTADQI
FVQLEKIWNSSLQTNKEPVGILTSNHRNSWAKAYNTLIKDKVNRDSVRSI
QKSIFTVCLDATMPRVSEDVYRSHVAGQMLHGGGSRLNSGNRWFDKTLQF
IVAEDGSCGLVYEHAAAEGPPIVTLLDYVIEYTKKPELVRSPMVPLPMPK
KLRFNITPEIKSDIEKAKQNLSIMIQDLDITVMVFHHFGKDFPKSEKLSP
DAFIQMALQLAYYRIYGQACATYESASLRMFHLGRTDTIRSASMDSLTFV
KAMDDSSVTEHQKVELLRKAVQAHRGYTDRAIRGEAFDRHLLGLKLQAIE
DLVSTPDIFMDTSYAIAMHFHLSTSQVPAKTDCVMFFGPVVPDGYGVCYN
PMEAHINFSLSAYNSCAETNAARLAHYLEKALLDMRALLQS
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 chain1s5o Chain A Residue 617 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1s5o Structural and mutational characterization of l-carnitine binding to human carnitine acetyltransferase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H322 Y431 S433 T444 S531 F545
Binding residue
(residue number reindexed from 1)		H314 Y423 S425 T436 S523 F537
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y86 P99 H322 S533
Catalytic site (residue number reindexed from 1) Y78 P91 H314 S525
Enzyme Commision number 2.3.1.137: carnitine O-octanoyltransferase.
2.3.1.7: carnitine O-acetyltransferase.
Gene Ontology
Molecular Function
GO:0003997 acyl-CoA oxidase activity
GO:0004092 carnitine O-acetyltransferase activity
GO:0008458 carnitine O-octanoyltransferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0019254 carnitine metabolic process, CoA-linked
GO:0033540 fatty acid beta-oxidation using acyl-CoA oxidase
GO:0046459 short-chain fatty acid metabolic process
GO:0051791 medium-chain fatty acid metabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0005777 peroxisome
GO:0005782 peroxisomal matrix
GO:0005783 endoplasmic reticulum
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1s5o, PDBe:1s5o, PDBj:1s5o
PDBsum1s5o
PubMed15099582
UniProtP43155|CACP_HUMAN Carnitine O-acetyltransferase (Gene Name=CRAT)

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