Structure of PDB 1ndf Chain B Binding Site BS01

Receptor Information
>1ndf Chain B (length=596) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AHQDALPRLPVPPLQQSLDYYLKALQPIVSEEEWAHTKQLVDEFQTSGGV
GERLQKGLERRAKKMENWLSEWWLKTAYLQFRQPVVIYSSPGVILPKQDF
VDLQGQLRFAAKLIEGVLDFKSMIDNETLPVEFLGGQPLCMNQYYQILSS
CRVPGPKQDSVVNFLKSKRPPTHITVVHNYQFFELDVYHSDGTPLTSDQI
FVQLEKIWNSSLQSNKEPVGILTSNHRNTWAKAYNNLIKDKVNRESVNSI
QKSIFTVCLDKQVPRVSDDVYRNHVAGQMLHGGGSKFNSGNRWFDKTLQF
IVAEDGSCGMVYEHAAAEGPPIVALVDHVMEYTKKPELVRSPMVPLPMPK
KLRFNITPEIKNDIEKAKQNLSIMIQDLDIMMLTFHHFGKDFPKSEKLSP
DAFIQVALQLAYYRIYGQACATYESASLRMFHLGRTDTIRSASIDSLAFV
KGMGDSTVPEQQKVELLRKAVQAHRAYTDRAIRGEAFDRHLLGLKLQAIE
DLVSMPDIFMDTSYAIAMHFNLSTSQVPAKTDCVMFFGPVVPDGYGICYN
PMEAHINFSVSAYNSCAETNAARMAHYLEKALLDMRTLLQNHPRAK
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 chain1ndf Chain B Residue 6001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ndf Crystal Structure of Carnitine Acetyltransferase and Implications for the Catalytic Mechanism and Fatty Acid Transport
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H343 Y452 S454 T465 S552 F566
Binding residue
(residue number reindexed from 1)		H314 Y423 S425 T436 S523 F537
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y107 P120 H343 S554
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:0005783 endoplasmic reticulum

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ndf, PDBe:1ndf, PDBj:1ndf
PDBsum1ndf
PubMed12526798
UniProtP47934|CACP_MOUSE Carnitine O-acetyltransferase (Gene Name=Crat)

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