Structure of PDB 5ie2 Chain B Binding Site BS01

Receptor Information
>5ie2 Chain B (length=506) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDSDTLSGLLENVAKKFPDRRALSVSGKFNLTHARLHDLIERAASRLVSD
AGIKPGDVVALTFPNTVEFVIMFLAVIRARATAAPLNAAYTAEEFEFYLS
DSDSKLLLTSKEGNAPAQEAASKLKISHVTATLLDAGSDLVLSVADDSAT
ELVNHPDDGALFLHTSGTTSRPKGVPLTQLNLASSVKNIKAVYKLTESDS
TVIVLPLFHVHGLLAGLLSSLGAGAAVTLPAAGRFSATTFWPDMKKYNAT
WYTAVPTIHQIILDRHASHPETEYPKLRFIRSCSASLAPVILSRLEEAFG
APVLEAYAMTEATHLMSSNPLPEEGPHKPGSVGKPVGQEMAILNEKGEIQ
EPNNKGEVCIRGPNVTKGYKNNPEANKAGFEFGWFHTGDIGYFDTDGYLH
LVGRIKELINRGGEKISPIEVDAVLLTHPDVSQGVAFGVPDEKYGEEINC
AVIPREGTTVTEEDIKAFCKKNLAAFKVPKRVFITDNLPKTASGKIQRRI
VAQHFL
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 chain5ie2 Chain B Residue 601 [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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PDB5ie2 Crystal Structures of Arabidopsis thaliana Oxalyl-CoA Synthetase Essential for Oxalate Degradation
Resolution1.85 Å
Binding residue
(original residue number in PDB)		T170 S171 G172 T173 T174 S289 A290 S291 Y312 A313 M314 T315 D394 L406 R409 K500
Binding residue
(residue number reindexed from 1)		T165 S166 G167 T168 T169 S284 A285 S286 Y307 A308 M309 T310 D389 L401 R404 K495
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T170 S190 H214 T315 E316 N415 K420 K500
Catalytic site (residue number reindexed from 1) T165 S185 H209 T310 E311 N410 K415 K495
Enzyme Commision number 6.2.1.8: oxalate--CoA ligase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0050203 oxalate-CoA ligase activity
Biological Process
GO:0006952 defense response
GO:0010030 positive regulation of seed germination
GO:0010214 seed coat development
GO:0033611 oxalate catabolic process
GO:0050832 defense response to fungus
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0009506 plasmodesma
GO:0009507 chloroplast
GO:0009570 chloroplast stroma
GO:0048046 apoplast

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ie2, PDBe:5ie2, PDBj:5ie2
PDBsum5ie2
PubMed27326693
UniProtQ9SMT7|4CLLA_ARATH Oxalate--CoA ligase (Gene Name=AAE3)

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