Structure of PDB 6gua Chain H Binding Site BS01

Receptor Information
>6gua Chain H (length=819) 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
RNEGVDIPDFTEWVWSDLK
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 G 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)		E444 L484 E486 F511
Binding residue
(residue number reindexed from 1)		E442 L482 E484 F509
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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