Structure of PDB 8ioe Chain H Binding Site BS01

Receptor Information
>8ioe Chain H (length=788) Species: 1140 (Synechococcus elongatus PCC 7942 = FACHB-805) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIATLSPNEQAAIDAWWRAANYLSVGQIYLRDNPLLQEPLRPEHIKQRLL
GHWGSDPGLSFVYVHLNRLIRRLDLNLIYVTGPGHGAPALLANAWLEGTY
SEVYPNCQQSTAGLQQFFKQFSFPGGIGSHCTPETPGSIHEGGELGYSLS
HAFGAALDNPDLIVACVIGDGEAETGPLATSWHSNKFLNPAQDGAVLPIL
HLNGYKIANPTLLSRISHEELRSLFIGYGYEPFFVEGNDPAILHGVMAST
LATCVQKIQAIQAAARSGESSDRPMWPMIVLRTPKGWTGPATIKGHVVEG
SWRSHQVPMADVLTNPEHLQLLEDWLRSYRPEELFDASGAPVAELQAIAP
IGDRRMSANPVTNGGLLRRALTLPDFRDQAVSVPAPGKSRADSTRPLGQF
LREVIRHNPDNFRLFGPDETASNRLDAVYEVTSKVWLGDRIPEDEDGGHL
SDRGRVMEILSEHTLEGWLEAYLLTGRHGFFATYEAFAHVIDSMVNQHAK
WLDVSKREVDWRAPVSSLNILLSSTVWRQDHNGFSHQDPGFIDLVTNKSA
RVTRIYLPPDANCLLSVADHCLRSTDYINVIVADKQSHLQYLDAEAAARH
CAKGIGIWDWASNDQGASPDVVIASCGDVVTLEALAATALLREHFPDLKI
RFVNVVDLFRLQPDTEHPHGLSDRDFDSLFTVDKPIIFNFHGYPWLIHKL
AYRRHNHNNLHVRGYKEVGNINTPLELAIRNQVDRFNLAIDVIDRVPHLR
DRGAHVKEWLKDQIHDHIQYAYQEGIDRPEINQWQWPF
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 chain8ioe Chain G Residue 801 [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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PDB8ioe An ATP-sensitive phosphoketolase regulates carbon fixation in cyanobacteria.
Resolution2.86 Å
Binding residue
(original residue number in PDB)		L468 F495
Binding residue
(residue number reindexed from 1)		L460 F487
Annotation score4
Enzymatic activity
Enzyme Commision number 4.1.2.-
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0016832 aldehyde-lyase activity
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8ioe, PDBe:8ioe, PDBj:8ioe
PDBsum8ioe
PubMed37349485
UniProtQ31LF9|PHK_SYNE7 Probable phosphoketolase (Gene Name=Synpcc7942_2080)

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