Structure of PDB 1jqi Chain B Binding Site BS02

Receptor Information
>1jqi Chain B (length=384) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYQSVELPETHQMLRQTCRDFAEKELVPIAAQLDKEHLFPTSQVKKMGEL
GLLAMDVPEELSGAGLDYLAYSIALEEISRGCASTGVIMSVNNSLYLGPI
LKFGSSQQKQQWITPFTNGDKIGCFALSEPGNGSDAGAASTTAREEGDSW
VLNGTKAWITNSWEASATVVFASTDRSRQNKGISAFLVPMPTPGLTLGKK
EDKLGIRASSTANLIFEDCRIPKENLLGEPGMGFKIAMQTLDMGRIGIAS
QALGIAQASLDCAVKYAENRHAFGAPLTKLQNIQFKLADMALALESARLL
TWRAAMLKDNKKPFTKESAMAKLAASEAATAISHQAIQILGGMGYVTEMP
AERYYRDARITEIYEGTSEIQRLVIAGHLLRSYR
Ligand information
Ligand IDCAA
InChIInChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
InChIKeyOJFDKHTZOUZBOS-CITAKDKDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)CC(=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
CACTVS 3.341CC(=O)CC(=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)CC(=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
OpenEye OEToolkits 1.5.0CC(=O)CC(=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
ACDLabs 10.04O=C(C)CC(=O)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
FormulaC25 H40 N7 O18 P3 S
NameACETOACETYL-COENZYME A
ChEMBL
DrugBankDB03059
ZINCZINC000096014521
PDB chain1jqi Chain B Residue 800 [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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PDB1jqi Crystal structure of rat short chain acyl-CoA dehydrogenase complexed with acetoacetyl-CoA: comparison with other acyl-CoA dehydrogenases.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		L498 F528 S537 F637 M641 Q642 L644 D645 R648 Y767 E768 G769
Binding residue
(residue number reindexed from 1)		L95 F125 S134 F234 M238 Q239 L241 D242 R245 Y364 E365 G366
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) L530 S531 G647 E768 G780
Catalytic site (residue number reindexed from 1) L127 S128 G244 E365 G377
Enzyme Commision number 1.3.8.1: short-chain acyl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0000062 fatty-acyl-CoA binding
GO:0003995 acyl-CoA dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0016937 short-chain fatty acyl-CoA dehydrogenase activity
GO:0042802 identical protein binding
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation
GO:0033539 fatty acid beta-oxidation using acyl-CoA dehydrogenase
GO:0042594 response to starvation
GO:0046359 butyrate catabolic process
GO:0046395 carboxylic acid catabolic process
GO:0051384 response to glucocorticoid
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0031966 mitochondrial membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1jqi, PDBe:1jqi, PDBj:1jqi
PDBsum1jqi
PubMed11812788
UniProtP15651|ACADS_RAT Short-chain specific acyl-CoA dehydrogenase, mitochondrial (Gene Name=Acads)

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