Structure of PDB 6n2n Chain B Binding Site BS02

Receptor Information
>6n2n Chain B (length=291) Species: 156889 (Magnetococcus marinus MC-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVEAFHKMENMKPKDYKSEVPTTWCPGCGHFGILNGVYRAMAELGIDSTK
FAAISGIGCSSRMPYFVDSYKMHTLHGRAGAVATGTQVARPDLCVVVAGG
DGDGFSIGGGHMPHMARKNVNMTYVLMDNGIYGLTKGQYSPTSRPEMTAY
TTPYGGPENPMNPLLYMLTYGATYVAQAFAGKPKDCAELIKGAMEHEGFA
YVNIFSQCPTFNKIDTVDFYRDLVEPIPEDHDTSDLGAAMELARRPGGKA
PTGLLYKTSAPTLDQNLAKIRERLGGHVGYDKNKIIALAKP
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 chain6n2n Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6n2n A reverse TCA cycle 2-oxoacid:ferredoxin oxidoreductase that makes C-C bonds from CO2.
Resolution1.937 Å
Binding residue
(original residue number in PDB)		I58 G59 C60 S61 H77 G101 D102 G103 D104 N130 I132 Y133 G134 L135 T136
Binding residue
(residue number reindexed from 1)		I57 G58 C59 S60 H76 G100 D101 G102 D103 N129 I131 Y132 G133 L134 T135
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0030976 thiamine pyrophosphate binding
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:6n2n, PDBe:6n2n, PDBj:6n2n
PDBsum6n2n
PubMed31080943
UniProtA0L8G5

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