Structure of PDB 8io8 Chain A Binding Site BS01

Receptor Information
>8io8 Chain A (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 IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain8io8 Chain A 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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PDB8io8 An ATP-sensitive phosphoketolase regulates carbon fixation in cyanobacteria.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		P702 W703 H706 H719 V720 R721
Binding residue
(residue number reindexed from 1)		P694 W695 H698 H711 V712 R713
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:8io8, PDBe:8io8, PDBj:8io8
PDBsum8io8
PubMed37349485
UniProtQ31LF9|PHK_SYNE7 Probable phosphoketolase (Gene Name=Synpcc7942_2080)

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