Structure of PDB 2h3p Chain B Binding Site BS01

Receptor Information
>2h3p Chain B (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
AIEDLVSMPDIFMDTSYAIAMHFNLSTSQVPAKTDCVMFFGPVVPDGYGI
CYNPMEAHINFSVSAYNSCAETNAARMAHYLEKALLDMRTLLQNHPRAK
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain2h3p Chain B 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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PDB2h3p Crystal structures of murine carnitine acetyltransferase in ternary complexes with its substrates
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H343 E347 G348 K419 K423 K426 L427 S428 P429 D430 S454 A455 S456 R504 I511 S554 Q555 V556 M564
Binding residue
(residue number reindexed from 1)		H317 E321 G322 K393 K397 K400 L401 S402 P403 D404 S428 A429 S430 R478 I485 S528 Q529 V530 M538
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y107 P120 H343 S554
Catalytic site (residue number reindexed from 1) Y81 P94 H317 S528
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2h3p, PDBe:2h3p, PDBj:2h3p
PDBsum2h3p
PubMed16870616
UniProtP47934|CACP_MOUSE Carnitine O-acetyltransferase (Gene Name=Crat)

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