Structure of PDB 5k3i Chain A Binding Site BS02

Receptor Information
>5k3i Chain A (length=661) 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
AETVKLYERVLKEMKSGNVSLMADLHALTSGLKSVVTHQTGEGIEQARMA
CGGHGYSMASYISEIYGVAIGGCTYAGENMVMLLQLARYLVKSAALVKSG
KASQLGPLVAYLGARSEPTSLIDRVPNGGITEYIKTFQHIAKRQTLKAAN
KFFGLMENGEKREIAWNKSSVELNRASRLHTRLFIVEAFARRVNEIGDIT
IKEALSDLLHLHVNYELLDVATYALEDGFMSSTQLDYVRDQLYFYLQKIR
PNAVSLLDSWEFSDRELRSVLGRRDGHVYENLFKWAKESPLNKTDVLPSV
DTYLKPMMEKA
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)		S392 H396 N437 M438 R533 R536 Y581
Binding residue
(residue number reindexed from 1)		S384 H388 N429 M430 R525 R528 Y573
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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