Structure of PDB 6n2o Chain A Binding Site BS02

Receptor Information
>6n2o Chain A (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 IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain6n2o Chain A Residue 602 [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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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)		G15 G17 S20 N132 K157
Binding residue
(residue number reindexed from 1)		G14 G16 S19 N131 K156
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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