Structure of PDB 5k3i Chain B Binding Site BS02

Receptor Information
>5k3i Chain B (length=657) Species: 6239 (Caenorhabditis elegans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHLNKTIQEGDNPDLTAERLTATFDTHAMAAQIYGGEMRARRRREITAKL
AEIPELHDSMPLPYMTREEKIMESARKLTVLTQRMSEIIDPTDAGELYHL
NNEVLGIEGNPMALHGVMFIPALNAQASDEQQAKWLIRALRREIIGTYAQ
TEMGHGTNLQNLETTATYDIGTQEFVLHTPKITALKWWPGNLGKSSNYAV
VVAHMYIKGKNFGPHTFMVPLRDEKTHKPLPGITIGDIGPKMAYNIVDNG
FLGFNNYRIPRTNLLMRHTKVEADGTYIKPPAMVHVRSYMLTGQAIMLSY
ALNIATRYSAVRRQGQIDKNEPEVKVLEYQTQQHRLFPFIARAYAFQFAG
AETVKLYERVLKEMKSLMADLHALTSGLKSVVTHQTGEGIEQARMACGGH
GYSMASYISEIYGVAIGGCTYAGENMVMLLQLARYLVKSAALVKSGKASQ
LGPLVAYLGARSEPTSLIDRVPNGGITEYIKTFQHIAKRQTLKAANKFFG
LMENGEKREIAWNKSSVELNRASRLHTRLFIVEAFARRVNEIGDITIKEA
LSDLLHLHVNYELLDVATYALEDGFMSSTQLDYVRDQLYFYLQKIRPNAV
SLLDSWEFSDRELRSVLGRRDGHVYENLFKWAKESPLNKTDVLPSVDTYL
KPMMEKA
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain5k3i Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5k3i Structural characterization of acyl-CoA oxidases reveals a direct link between pheromone biosynthesis and metabolic state in Caenorhabditis elegans.
Resolution2.683 Å
Binding residue
(original residue number in PDB)		H342 Q404 Y573
Binding residue
(residue number reindexed from 1)		H334 Q392 Y561
Annotation score2
Enzymatic activity
Enzyme Commision number 1.3.3.-
1.3.3.6: acyl-CoA oxidase.
Gene Ontology
Molecular Function
GO:0003997 acyl-CoA oxidase activity
GO:0005504 fatty acid binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation
GO:0009058 biosynthetic process
GO:0033540 fatty acid beta-oxidation using acyl-CoA oxidase
GO:0042811 pheromone biosynthetic process
GO:0055088 lipid homeostasis
GO:1904070 ascaroside biosynthetic process
Cellular Component
GO:0005777 peroxisome
GO:0005782 peroxisomal matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5k3i, PDBe:5k3i, PDBj:5k3i
PDBsum5k3i
PubMed27551084
UniProtO62140|ACX11_CAEEL Acyl-coenzyme A oxidase acox-1.1 (Gene Name=acox-1.1)

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