Structure of PDB 5exd Chain G Binding Site BS01

Receptor Information
>5exd Chain G (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 IDTPP
InChIInChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
InChIKeyAYEKOFBPNLCAJY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H19 N4 O7 P2 S
NameTHIAMINE DIPHOSPHATE
ChEMBLCHEMBL1236376
DrugBank
ZINCZINC000008215517
PDB chain5exd Chain I Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5exd One-carbon chemistry of oxalate oxidoreductase captured by X-ray crystallography.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y28 P29 I30 E59
Binding residue
(residue number reindexed from 1)		Y27 P28 I29 E58
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:5exd, PDBe:5exd, PDBj:5exd
PDBsum5exd
PubMed26712008
UniProtQ2RI41|OORA_MOOTA Oxalate oxidoreductase subunit alpha (Gene Name=Moth_1592)

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