Structure of PDB 2deb Chain B Binding Site BS01

Receptor Information
>2deb Chain B (length=626) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDYLQHSIVPTMHYQDSLPRLPIPKLEDTMKRYLNAQKPLLDDSQFRRTE
ALCKNFETGVGKELHAHLLAQDKQNKHTSYISGPWFDMYLTARDSIVLNF
NPFMAFNPDPKSEYNDQLTRATNLTVSAVRFLKTLQAGLLEPEVFHLNPS
KSDTDAFKRLIRFVPPSLSWYGAYLVNAYPLDMSQYFRLFNSTRIPRPNR
DELFTDTKARHLLVLRKGHFYVFDVLDQDGNIVNPLEIQAHLKYILSDSS
PVPEFPVAYLTSENRDVWAELRQKLIFDGNEETLKKVDSAVFCLCLDDFP
MKDLIHLSHTMLHGDGTNRWFDKSFNLIVAEDGTAAVHFEHSWGDGVAVL
RFFNEVFRDSTQTPAITPQSQPAATNSSASVETLSFNLSGALKAGITAAK
EKFDTTVKTLSIDSIQFQRGGKEFLKKKQLSPDAVAQLAFQMAFLRQYGQ
TVATYESCSTAAFKHGRTETIRPASIFTKRCSEAFVRDPSKHSVGELQHM
MAECSKYHGQLTKEAAMGQGFDRHLYALRYLATARGLNLPELYLDPAYQQ
MNHNILSTSTLNSPAVSLGGFAPVVPDGFGIAYAVHDDWIGCNVSSYSGR
NAREFLHCVQKCLEDIFDALEGKAIK
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(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)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(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)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain2deb Chain B Residue 2360 [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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PDB2deb The crystal structure of carnitine palmitoyltransferase 2 and implications for diabetes treatment
Resolution1.6 Å
Binding residue
(original residue number in PDB)		K305 F308
Binding residue
(residue number reindexed from 1)		K274 F277
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Y120 P133 H372 S590
Catalytic site (residue number reindexed from 1) Y89 P102 H341 S559
Enzyme Commision number 2.3.1.21: carnitine O-palmitoyltransferase.
Gene Ontology
Molecular Function
GO:0004095 carnitine O-palmitoyltransferase activity
GO:0008374 O-acyltransferase activity
GO:0008458 carnitine O-octanoyltransferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0001676 long-chain fatty acid metabolic process
GO:0001701 in utero embryonic development
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation
GO:0009437 carnitine metabolic process
GO:0015909 long-chain fatty acid transport
GO:0070542 response to fatty acid
GO:0120162 positive regulation of cold-induced thermogenesis
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2deb, PDBe:2deb, PDBj:2deb
PDBsum2deb
PubMed16615901
UniProtP18886|CPT2_RAT Carnitine O-palmitoyltransferase 2, mitochondrial (Gene Name=Cpt2)

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