Structure of PDB 5exd Chain L Binding Site BS02

Receptor Information
>5exd Chain L (length=310) Species: 264732 (Moorella thermoacetica ATCC 39073) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLDRIASIKKAPDEEYYVPGHRTCAGCGPALTYRLVAKAAGPNTIFIGPT
GCMYVANTSYGCGPWRVPWIHAQITNGGAVASGIEAAYKAMIRKKKTDAE
FPNIIVMAGDGGAVDIGLQALSAMLYRGHDVLFICYDNESYANTGIQTSP
TTPYGANTTFTPPGEVVPEGKKLFPKDNPKVIAHGHPELKYVATASIGWP
VDLMNKVRKGLNQEGPAYIHIHAPCPKGWQFPADKTIEMAKLAVQTGMFQ
LYEYENGEYKLSVKVDKRKPVSEYMKLQKRFAHLKPEHIAKMQAFVDARC
AEVGITVPVV
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 L 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)		T50 G51 C52 I74 G109 D110 G111 Y136 N138 S140 Y141 A142 N143 T144
Binding residue
(residue number reindexed from 1)		T50 G51 C52 I74 G109 D110 G111 Y136 N138 S140 Y141 A142 N143 T144
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N143
Catalytic site (residue number reindexed from 1) N143
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
GO:0030976 thiamine pyrophosphate binding
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
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
UniProtQ2RI42|OORB_MOOTA Oxalate oxidoreductase subunit beta (Gene Name=Moth_1591)

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