Structure of PDB 5exe Chain D Binding Site BS01

Receptor Information
>5exe Chain D (length=394) Species: 264732 (Moorella thermoacetica ATCC 39073) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKVRNISGCVAVAHGVRLADVDVICSYPIRPYTGIMSELARMVADGELDA
EFVHGEGEHAQLSVVYGASAAGARVFTGSSGVGVTYAMEVYSPISGERLP
VQMAIADRTLDPPGDFGEEHTDAECCRDQGWIQGWASTPQEALDNTLIYY
RVGEDQRVLLPQYACLDGYFVSHILGPVDIPDEAQVKEFLPPYKNHHVLD
PRKPQIIGPQIEPAMGPPLQYQRYQAVKGVHKVLEEACDEFARIFGRKYD
PYLDEYLTDDAEVIIFGQGAHMETAKAVARRLRNLGEKVGVARLRTFRPF
PTEQIKERLSKFKAIGVLDVSANFGISCSGGVLLSELRAALYDYGDKVKT
VGFVAGLGGEVVTHDEFYRMFQKLKEIAKTGKVEQTSYWIPFEL
Ligand information
Ligand ID5SR
InChIInChI=1S/C13H18N4O9P2S/c1-7-10(3-4-25-28(23,24)26-27(20,21)22)29-12(13(18)19)17(7)6-9-5-15-8(2)16-11(9)14/h5H,3-4,6H2,1-2H3,(H5-,14,15,16,18,19,20,21,22,23,24)
InChIKeySXXTZHDPRYKKAS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=O)O)CCOP(=O)(O)OP(=O)(O)[O-]
CACTVS 3.385Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)([O-])=O)sc2C(O)=O)c(N)n1
FormulaC13 H18 N4 O9 P2 S
Name[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-carboxy-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] hydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain5exe Chain F Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5exe One-carbon chemistry of oxalate oxidoreductase captured by X-ray crystallography.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		Y28 P29 I30 E59 V83 D116
Binding residue
(residue number reindexed from 1)		Y27 P28 I29 E58 V82 D115
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R31 E59 R109
Catalytic site (residue number reindexed from 1) R30 E58 R108
Enzyme Commision number 1.2.7.10: oxalate oxidoreductase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0016625 oxidoreductase activity, acting on the aldehyde or oxo group of donors, iron-sulfur protein as acceptor
Biological Process
GO:0006979 response to oxidative stress
GO:0033611 oxalate catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5exe, PDBe:5exe, PDBj:5exe
PDBsum5exe
PubMed26712008
UniProtQ2RI41|OORA_MOOTA Oxalate oxidoreductase subunit alpha (Gene Name=Moth_1592)

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