Structure of PDB 2ix5 Chain D Binding Site BS02

Receptor Information
>2ix5 Chain D (length=415) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSSYFDLPPMEMSVAFPQATPASTFPPCTSDYYHFNDLLTPEEQAIRKKV
RECMEKEVAPIMTEYWEKAEFPFHITPKLGAMGVAGGSIKGYGCPGLSIT
ANAIATAEIARVDASCSTFILVHSSLGMLTIALCGSEAQKEKYLPSLAQL
NTVACWALTEPDNGSDASGLGTTATKVEGGWKINGQKRWIGNSTFADLLI
IFARNTTTNQINGFIVKKDAPGLKATKIPNKIGLRMVQNGDILLQNVFVP
DEDRLPGVNSFQDTSKVLAVSRVMVAWQPIGISMGIYDMCHRYLKERKQF
GAPLAAFQLNQQKLVQMLGNVQAMFLMGWRLCKLYETGQMTPGQASLGKA
WISSKARETASLGRELLGGNGILADFLVAKAFCDLEPIYTYEGTYDINTL
VTGREVTGIASFKPA
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 chain2ix5 Chain D Residue 1432 [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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PDB2ix5 Controlling Electron Transfer in Acyl-Coa Oxidases and Dehydrogenases: A Structural View.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		S181 A183 S184 F277 L284 R288 E408 G409 R420 F428
Binding residue
(residue number reindexed from 1)		S165 A167 S168 F261 L268 R272 E392 G393 R404 F412
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) L174 T175 S287 E408 R420
Catalytic site (residue number reindexed from 1) L158 T159 S271 E392 R404
Enzyme Commision number 1.3.3.6: acyl-CoA oxidase.
Gene Ontology
Molecular Function
GO:0003995 acyl-CoA dehydrogenase activity
GO:0003997 acyl-CoA oxidase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660 flavin adenine dinucleotide binding
GO:1901149 salicylic acid binding
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation
GO:0009793 embryo development ending in seed dormancy
GO:0046459 short-chain fatty acid metabolic process
Cellular Component
GO:0005777 peroxisome
GO:0005829 cytosol
GO:0009514 glyoxysome

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2ix5, PDBe:2ix5, PDBj:2ix5
PDBsum2ix5
PubMed16887802
UniProtQ96329|ACOX4_ARATH Acyl-coenzyme A oxidase 4, peroxisomal (Gene Name=ACX4)

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