Structure of PDB 5c4i Chain D Binding Site BS01

Receptor Information
>5c4i Chain D (length=393) Species: 264732 (Moorella thermoacetica ATCC 39073) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVRNISGCVAVAHGVRLADVDVICSYPIRPYTGIMSELARMVADGELDAE
FVHGEGEHAQLSVVYGASAAGARVFTGSSGVGVTYAMEVYSPISGERLPV
QMAIADRTLDPPGDFGEEHTDAECCRDQGWIQGWASTPQEALDNTLIYYR
VGEDQRVLLPQYACLDGYFVSHILGPVDIPDEAQVKEFLPPYKNHHVLDP
RKPQIIGPQIEPAMGPPLQYQRYQAVKGVHKVLEEACDEFARIFGRKYDP
YLDEYLTDDAEVIIFGQGAHMETAKAVARRLRNLGEKVGVARLRTFRPFP
TEQIKERLSKFKAIGVLDVSANFGISCSGGVLLSELRAALYDYGDKVKTV
GFVAGLGGEVVTHDEFYRMFQKLKEIAKTGKVEQTSYWIPFEL
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 chain5c4i Chain F Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5c4i The Structure of an Oxalate Oxidoreductase Provides Insight into Microbial 2-Oxoacid Metabolism.
Resolution2.274 Å
Binding residue
(original residue number in PDB)		Y28 P29 I30 E59 V83
Binding residue
(residue number reindexed from 1)		Y26 P27 I28 E57 V81
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R31 E59 R109
Catalytic site (residue number reindexed from 1) R29 E57 R107
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:5c4i, PDBe:5c4i, PDBj:5c4i
PDBsum5c4i
PubMed26061898
UniProtQ2RI41|OORA_MOOTA Oxalate oxidoreductase subunit alpha (Gene Name=Moth_1592)

[Back to BioLiP]