Structure of PDB 3oxo Chain G Binding Site BS01

Receptor Information
>3oxo Chain G (length=459) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKFYTDAVEAVKDIPNGATVLVGGFGLCGIPENLIGALLKTGVKELTAVS
NNAGVDNFGLGLLLQSKQIKRMISSYVGENAEFERQYLAGELEVELTPQG
TLAERIRAGGAGVPAFYTSTGYGTLVQEGGSPIKYNKDGSIAIASKPREV
REFNGQHFILEEAIRGDFALVKAWKADQAGNVTFRKSARNFNLPMCKAAE
TTVVEVEEIVDIGSFAPEDIHIPKIYVHRLVKGEKYEKRIERLSVIKRAA
LEFEDGMYANLGIGIPLLASNFISPNMTVHLQSENGILGLGPYPLQNEVD
ADLINAGKETVTVLPGASYFSSDESFAMIRGGHVNLTMLGAMQVSKYGDL
ANWMIPGKLVKGMGGAMDLVSSAKTKVVVTMEHSAKGNAHKIMEKCTLPL
TGKQCVNRIITEKAVFDVDRKKGLTLIELWEGLTVDDIKKSTGCDFAVSP
KLIPMQQLE
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 chain3oxo Chain G Residue 1305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3oxo Catalytic role of the conformational change in succinyl-CoA:3-oxoacid CoA transferase on binding CoA.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y76 I284 G285 I286 E305 G361 M363 N373 I376 M384 A387 A406 K407
Binding residue
(residue number reindexed from 1)		Y76 I263 G264 I265 E284 G340 M342 N352 I355 M363 A366 A385 K386
Annotation score3
Enzymatic activity
Enzyme Commision number 2.8.3.5: 3-oxoacid CoA-transferase.
Gene Ontology
Molecular Function
GO:0008260 succinyl-CoA:3-oxo-acid CoA-transferase activity
GO:0008410 CoA-transferase activity
GO:0016740 transferase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0006629 lipid metabolic process
GO:0046950 cellular ketone body metabolic process
GO:0046952 ketone body catabolic process
Cellular Component
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3oxo, PDBe:3oxo, PDBj:3oxo
PDBsum3oxo
PubMed20977214
UniProtQ29551|SCOT1_PIG Succinyl-CoA:3-ketoacid coenzyme A transferase 1, mitochondrial (Gene Name=OXCT1)

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