Structure of PDB 8ioe Chain G Binding Site BS01

Receptor Information
>8ioe Chain G (length=787) 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
GHWGSDPGLSFVYVHLNRLIRRLDLNLIYVTGPGHGAPALLANAWEGTYS
EVYPNCQQSTAGLQQFFKQFSFPGGIGSHCTPETPGSIHEGGELGYSLSH
AFGAALDNPDLIVACVIGDGEAETGPLATSWHSNKFLNPAQDGAVLPILH
LNGYKIANPTLLSRISHEELRSLFIGYGYEPFFVEGNDPAILHGVMASTL
ATCVQKIQAIQAAARSGESSDRPMWPMIVLRTPKGWTGPATIKGHVVEGS
WRSHQVPMADVLTNPEHLQLLEDWLRSYRPEELFDASGAPVAELQAIAPI
GDRRMSANPVTNGGLLRRALTLPDFRDQAVSVPAPGKSRADSTRPLGQFL
REVIRHNPDNFRLFGPDETASNRLDAVYEVTSKVWLGDRIPEDEDGGHLS
DRGRVMEILSEHTLEGWLEAYLLTGRHGFFATYEAFAHVIDSMVNQHAKW
LDVSKREVDWRAPVSSLNILLSSTVWRQDHNGFSHQDPGFIDLVTNKSAR
VTRIYLPPDANCLLSVADHCLRSTDYINVIVADKQSHLQYLDAEAAARHC
AKGIGIWDWASNDQGASPDVVIASCGDVVTLEALAATALLREHFPDLKIR
FVNVVDLFRLQPDTEHPHGLSDRDFDSLFTVDKPIIFNFHGYPWLIHKLA
YRRHNHNNLHVRGYKEVGNINTPLELAIRNQVDRFNLAIDVIDRVPHLRD
RGAHVKEWLKDQIHDHIQYAYQEGIDRPEINQWQWPF
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)		S63 P91 L153 G177 D178 G179 E180 N211 I215
Binding residue
(residue number reindexed from 1)		S55 P83 L144 G168 D169 G170 E171 N202 I206
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

View graph for
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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