Structure of PDB 8w0u Chain B Binding Site BS03

Receptor Information
>8w0u Chain B (length=397) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EERLETPSAKKLTDIGIRRIFSPEHDIFRKSVRKFFQEEVIPHHSEWEKA
GEVSREVWEKAGKQGLLGVNIAEHLGGIGGDLYSAAIVWEEQAYSNCSGP
GFSIHSGIVMSYITNHGSEEQIKHFIPQMTAGKCIGAIAMTEPGAGSDLQ
GIKTNAKKDGSDWILNGSKVFISNGSLSDVVIVVAVTNHEAPSPAHGISL
FLVENGMKGFIKGRKLHKMGLKAQDTAELFFEDIRLPASALLGEENKGFY
YIMKELPQERLLIADVAISASEFMFEETRNYVKQRKAFGKTVAHLQTVQH
KLAELKTHICVTRAFVDNCLQLHEAKRLDSATACMAKYWASELQNSVAYD
CVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIAREIVFD
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 chain8w0u Chain B Residue 502 [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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PDB8w0u Structural basis for expanded substrate specificities of human long chain acyl-CoA dehydrogenase and related acyl-CoA dehydrogenases.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I136 M172 S179 Q182 H228 Y282 M285 E291 R292 Y411 G412
Binding residue
(residue number reindexed from 1)		I104 M140 S147 Q150 H196 Y250 M253 E259 R260 Y379 G380
Annotation score3
Gene Ontology
Molecular Function
GO:0000062 fatty-acyl-CoA binding
GO:0004466 long-chain fatty acyl-CoA dehydrogenase activity
GO:0005515 protein binding
GO:0016401 palmitoyl-CoA oxidase activity
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0001659 temperature homeostasis
GO:0006631 fatty acid metabolic process
GO:0019254 carnitine metabolic process, CoA-linked
GO:0033539 fatty acid beta-oxidation using acyl-CoA dehydrogenase
GO:0042413 carnitine catabolic process
GO:0042758 long-chain fatty acid catabolic process
GO:0044242 cellular lipid catabolic process
GO:0045717 negative regulation of fatty acid biosynthetic process
GO:0046322 negative regulation of fatty acid oxidation
GO:0090181 regulation of cholesterol metabolic process
GO:0120162 positive regulation of cold-induced thermogenesis
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0031966 mitochondrial membrane

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8w0u, PDBe:8w0u, PDBj:8w0u
PDBsum8w0u
PubMed38839792
UniProtP28330|ACADL_HUMAN Long-chain specific acyl-CoA dehydrogenase, mitochondrial (Gene Name=ACADL)

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