Structure of PDB 6n2o Chain C Binding Site BS02

Receptor Information
>6n2o Chain C (length=572) Species: 156889 (Magnetococcus marinus MC-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKKDLIIRVAGEGGEGIISSGDFIAAACARAGLEVYTFKTFPAEIKGGYA
MYQVRASSEKLYCQGDTFDVFCAFNGEAYEQNKDKIKPGTAFVYDYPGGD
FEPDEIPEGVFAYPIPMSQTAKEMKSYRSKNMVALGALSELFNISENTLK
EVLSDKFGKKGEEVLAFNLEAFDKGKALAKALTKADPFRVADPQEPKDVI
IMAGNDAVGLGGILGGLEFFSAYPITPATEVAKYVATHLPKCGGDLVQAE
DEIASIAQVLGASYAGKKSMTATSGPGLALMSEMLGMAHMSETPCLVVDV
QRGGPSTGLPTKHEQSDLFLAIHGGHGDSPRIVLSVEDVKDCISMTVDGL
NLAEKYQAPVIVLSDGSLAFSTQTIPRPKPEDFTIINRKTWDGQGTYKRY
ELTEDNISPMAAPGTPNAKHIATGLEHGETGAPNYSPANHELMHRKRFNK
QNSVLDFYKNMEVEGVEGEADVGIITWGSTIGVVREAMQRLTAEGLKVKA
MYPKLLWPMPVADYDAFGATCKKVIVPEVNFQGQLSHFIRAETSIKPIPY
TICGGLPFTPEMIVNRVKEEIQ
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 chain6n2o Chain D Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6n2o A reverse TCA cycle 2-oxoacid:ferredoxin oxidoreductase that makes C-C bonds from CO2.
Resolution2.824 Å
Binding residue
(original residue number in PDB)		P225 I226 E253
Binding residue
(residue number reindexed from 1)		P224 I225 E252
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0016903 oxidoreductase activity, acting on the aldehyde or oxo group of donors
Biological Process
GO:0006979 response to oxidative stress

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6n2o, PDBe:6n2o, PDBj:6n2o
PDBsum6n2o
PubMed31080943
UniProtA0L8G4

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