Structure of PDB 5ie3 Chain A Binding Site BS01

Receptor Information
>5ie3 Chain A (length=504) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDSDTLSGLLENVAKKFPDRRALSVSGKFNLTHARLHDLIERAASRLVSD
AGIKPGDVVALTFPNTVEFVIMFLAVIRARATAAPLNAAYTAEEFEFYLS
DSDSKLLLTSKEGNAPAQEAASKLKISHVTATLLDAGSDLVLSVADATEL
VNHPDDGALFLHTSGTTSRPKGVPLTQLNLASSVKNIKAVYKLTESDSTV
IVLPLFHVHGLLAGLLSSLGAGAAVTLPAAGRFSATTFWPDMKKYNATWY
TAVPTIHQIILDRHASHPETEYPKLRFIRSCSASLAPVILSRLEEAFGAP
VLEAYAMTEATHLMSSNPLPEEGPHKPGSVGKPVGQEMAILNEKGEIQEP
NNKGEVCIRGPNVTKGYKNNPEANKAGFEFGWFHTGDIGYFDTDGYLHLV
GRIKELINRGGEKISPIEVDAVLLTHPDVSQGVAFGVPDEKYGEEINCAV
IPREGTTVTEEDIKAFCKKNLAAFKVPKRVFITDNLPKTASGKIQRRIVA
QHFL
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain5ie3 Chain A 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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PDB5ie3 Crystal Structures of Arabidopsis thaliana Oxalyl-CoA Synthetase Essential for Oxalate Degradation
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S171 S289 A290 S291 Y312 A313 M314 T315 D394 L406 R409 K500
Binding residue
(residue number reindexed from 1)		S164 S282 A283 S284 Y305 A306 M307 T308 D387 L399 R402 K493
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) T163 S183 H207 T308 E309 N408 K413 K493
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ie3, PDBe:5ie3, PDBj:5ie3
PDBsum5ie3
PubMed27326693
UniProtQ9SMT7|4CLLA_ARATH Oxalate--CoA ligase (Gene Name=AAE3)

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