Structure of PDB 6gua Chain D Binding Site BS03

Receptor Information
>6gua Chain D (length=820) Species: 272623 (Lactococcus lactis subsp. lactis Il1403) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYNSEAYLKKLDKWWRAATYLGAGMIFLKENPLFSVTGTPIKAENLKANP
IGHWGTVSGQTFLYAHANRLINKYDQKMFYMGGPGHGGQAMVVPSYLDGS
YTEAYPEITQDLEGMSRLFKRFSFPGGIGSHMTAQTPGSLHEGGELGYVL
SHATGAILDQPEQIAFAVVGDGEAETGPLMTSWHSIKFINPKNDGAILPI
LDLNGFKISNPTLFARTSDVDIRKFFEGLGYSPRYIENDDIHDYMAYHKL
AAEVFDKAIEDIHQIQKDAREDNRYQNGEIPAWPIVIARLPKGWGGPRYN
DWSGPKFDGKGMPIEHSFRAHQVPLPLSSKNMGTLPEFVKWMTSYQPETL
FNADGSLKEELRDFAPKGEMRMASNPVTNGGVDSSNLVLPDWQEFANPIS
ENNRGKLLPDTNDNMDMNVLSKYFAEIVKLNPTRFRLFGPDETMSNRFWE
MFKVTNRQWMQVIKNPNDEFISPEGRIIDSQLSEHQAEGWLEGYTLTGRT
GAFASYESFLRVVDSMLTQHFKWIRQAADQKWRHDYPSLNVISTSTVFQQ
DHNGYTHQDPGMLTHLAEKKSDFIRQYLPADGNTLLAVFDRAFQDRSKIN
HIVASKQPRQQWFTKEEAEKLATDGIATIDWASTAKDGEAVDLVFASAGA
EPTIETLAALHLVNEVFPQAKFRYVNVVELGRLQKKKGALNQERELSDEE
FEKYFGPSGTPVIFGFHGYEDLIESIFYQRGHDGLIVHGYREDGDITTTY
DMRVYSELDRFHQAIDAMQVLYVNRKVNQGLAKAFIDRMKRTLVKHFEVT
RNEGVDIPDFTEWVWSDLKK
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 D 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
Binding residue
(residue number reindexed from 1)		T56 H86 G144 L146 G170 D171 G172 N204 F206 K207 I208 K292
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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