Structure of PDB 8io9 Chain B Binding Site BS04

Receptor Information
>8io9 Chain B (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 chain8io9 Chain B Residue 902 [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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PDB8io9 An ATP-sensitive phosphoketolase regulates carbon fixation in cyanobacteria.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		S63 H93 L153 G177 D178 G179 N211 Y213 I215 K293
Binding residue
(residue number reindexed from 1)		S55 H85 L145 G169 D170 G171 N203 Y205 I207 K285
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:8io9, PDBe:8io9, PDBj:8io9
PDBsum8io9
PubMed37349485
UniProtQ31LF9|PHK_SYNE7 Probable phosphoketolase (Gene Name=Synpcc7942_2080)

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