Structure of PDB 2h3w Chain A Binding Site BS02

Receptor Information
>2h3w Chain A (length=599) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMAHQDALPRLPVPPLQQSLDYYLKALQPIVSEEEWAHTKQLVDEFQTS
GGVGERLQKGLERRAKKMENWLSEWWLKTAYLQFRQPVVIYSSPGVILPK
QDFVDLQGQLRFAAKLIEGVLDFKSMIDNETLPVEFLGGQPLCMNQYYQI
LSSCRVPGPKQDSVVNFLKSKRPPTHITVVHNYQFFELDVYHSDGTPLTS
DQIFVQLEKIWNSSLQSNKEPVGILTSNHRNTWAKAYNNLIKDKVNRESV
NSIQKSIFTVCLDKQVPRVSDDVYRNHVAGQMLHGGGSKFNSGNRWFDKT
LQFIVAEDGSCGMVYEHAAAEGPPIVALVDHVMEYTKKPELVRSPMVPLP
MPKKLRFNITPEIKNDIEKAKQNLSIMIQDLDIMMLTFHHFGKDFPKSEK
LSPDAFIQVALQLAYYRIYGQACATYESASLRMFHLGRTDTIRSASIDSL
AFVKGMGDSTVPEQQKVELLRKAVQAHRAYTDRAIRGEAFDRHLLGLKLQ
AIEDLVSMPDIFMDTSYAIAMHFNLSTAQVPAKTDCVGFFGPVVPDGYGI
CYNPMEAHINFSVSAYNSCAETNAARMAHYLEKALLDMRTLLQNHPRAK
Ligand information
Ligand IDHC5
InChIInChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/p+1/t11-/m1/s1
InChIKeyVVPRQWTYSNDTEA-LLVKDONJSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
CACTVS 3.341CCCCCC(=O)O[CH](CC(O)=O)C[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
ACDLabs 10.04O=C(O)CC(OC(=O)CCCCC)C[N+](C)(C)C
CACTVS 3.341CCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C
FormulaC13 H26 N O4
Name(R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-TRIMETHYLPROPAN-1-AMINIUM;
HEXANOYLCARNITINE
ChEMBLCHEMBL1233250
DrugBank
ZINCZINC000002517065
PDB chain2h3w Chain A Residue 1602 [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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PDB2h3w Crystal structures of murine carnitine acetyltransferase in ternary complexes with its substrates
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y341 H343 Y452 S454 T465 S552 V556 F566
Binding residue
(residue number reindexed from 1)		Y315 H317 Y426 S428 T439 S526 V530 F540
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y107 P120 H343 A554
Catalytic site (residue number reindexed from 1) Y81 P94 H317 A528
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:2h3w, PDBe:2h3w, PDBj:2h3w
PDBsum2h3w
PubMed16870616
UniProtP47934|CACP_MOUSE Carnitine O-acetyltransferase (Gene Name=Crat)

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