Structure of PDB 6gua Chain A Binding Site BS01

Receptor Information
>6gua Chain A (length=821) Species: 272623 (Lactococcus lactis subsp. lactis Il1403) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEYNSEAYLKKLDKWWRAATYLGAGMIFLKENPLFSVTGTPIKAENLKAN
PIGHWGTVSGQTFLYAHANRLINKYDQKMFYMGGPGHGGQAMVVPSYLDG
SYTEAYPEITQDLEGMSRLFKRFSFPGGIGSHMTAQTPGSLHEGGELGYV
LSHATGAILDQPEQIAFAVVGDGEAETGPLMTSWHSIKFINPKNDGAILP
ILDLNGFKISNPTLFARTSDVDIRKFFEGLGYSPRYIENDDIHDYMAYHK
LAAEVFDKAIEDIHQIQKDAREDNRYQNGEIPAWPIVIARLPKGWGGPRY
NDWSGPKFDGKGMPIEHSFRAHQVPLPLSSKNMGTLPEFVKWMTSYQPET
LFNADGSLKEELRDFAPKGEMRMASNPVTNGGVDSSNLVLPDWQEFANPI
SENNRGKLLPDTNDNMDMNVLSKYFAEIVKLNPTRFRLFGPDETMSNRFW
EMFKVTNRQWMQVIKNPNDEFISPEGRIIDSQLSEHQAEGWLEGYTLTGR
TGAFASYESFLRVVDSMLTQHFKWIRQAADQKWRHDYPSLNVISTSTVFQ
QDHNGYTHQDPGMLTHLAEKKSDFIRQYLPADGNTLLAVFDRAFQDRSKI
NHIVASKQPRQQWFTKEEAEKLATDGIATIDWASTAKDGEAVDLVFASAG
AEPTIETLAALHLVNEVFPQAKFRYVNVVELGRLQKKKGALNQERELSDE
EFEKYFGPSGTPVIFGFHGYEDLIESIFYQRGHDGLIVHGYREDGDITTT
YDMRVYSELDRFHQAIDAMQVLYVNRKVNQGLAKAFIDRMKRTLVKHFEV
TRNEGVDIPDFTEWVWSDLKK
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 chain6gua Chain A Residue 901 [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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PDB6gua Crystal structure of a xylulose 5-phosphate phosphoketolase. Insights into the substrate specificity for xylulose 5-phosphate.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		T58 H88 G146 L148 G172 D173 G174 N206 F208 K209 I210 K294 H323
Binding residue
(residue number reindexed from 1)		T57 H87 G145 L147 G171 D172 G173 N205 F207 K208 I209 K293 H322
Annotation score4
Enzymatic activity
Enzyme Commision number 4.1.2.-
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016832 aldehyde-lyase activity

View graph for
Molecular Function
External links
PDB RCSB:6gua, PDBe:6gua, PDBj:6gua
PDBsum6gua
PubMed31059775
UniProtQ9CFH4|PHK_LACLA Probable phosphoketolase (Gene Name=LL1502)

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