Structure of PDB 2ix6 Chain D Binding Site BS01

Receptor Information
>2ix6 Chain D (length=416) 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
VTGREVTGIASFKPAT
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain2ix6 Chain D 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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PDB2ix6 Controlling Electron Transfer in Acyl-Coa Oxidases and Dehydrogenases: A Structural View.
Resolution3.9 Å
Binding residue
(original residue number in PDB)		T175 G180 S181 W205 N255 P403 Y407 T410 D412
Binding residue
(residue number reindexed from 1)		T159 G164 S165 W189 N239 P387 Y391 T394 D396
Annotation score1
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
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Biological Process
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Cellular Component
External links
PDB RCSB:2ix6, PDBe:2ix6, PDBj:2ix6
PDBsum2ix6
PubMed16887802
UniProtQ96329|ACOX4_ARATH Acyl-coenzyme A oxidase 4, peroxisomal (Gene Name=ACX4)

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