Structure of PDB 8bzx Chain A Binding Site BS01

Receptor Information
>8bzx Chain A (length=546) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIAKYPTLALVDSTQELRLLPKESLPKLCDELRRYLLDSVSRSSGHFASG
LGTVELTVALHYVYNTPFDRLIWDVGHQAYPHKILTGRRDKIGTIRQKGG
LHPFPWRGESEYDVLSVGHSSTSISAGIGVAIAAAKEDKQRRAVCVIGDG
AITAGMAFEAMNHAGDIKPDLLVVLNDNEMSISENVGALGPGTLFEELGF
NYIGPVDGHDVLGLVSTLKNMRDLKGPQFLHIMTKKGRGYEPGLPSYSKI
FGDWLCETAAKDNKLMAITPAMREGSGMVEFSKKFPDRYFDVAIAEQHAV
TFAAGLAIGDYKPVVAIYSTFLQRAYDQVIHDVAIQKLPVLFAIDRAGIV
GADGQTHQGAFDLSFLRCIPDMVVMTPSDENECRQMLYTGYHYSDGPCAV
RYPRGSGTGATLEPLASLPIGKGVVKRQGEKIAILNFGTLLPEAAAVADK
LNATLVDMRFVKPLDTALILQLAGEHDALVTLEENAIMGGAGSGVNEVLM
AHRRAVPVLNIGLPDYFIPQGTQEEIRADLGLDAAGIEAKIRDWLA
Ligand information
Ligand IDSW6
InChIInChI=1S/C16H22N3O5PS/c1-4-13(20)15-12(7-11-8-18-10(3)19-16(11)17)9(2)14(26-15)5-6-24-25(21,22)23/h8H,4-7H2,1-3H3,(H2,17,18,19)(H2,21,22,23)
InChIKeyUPALPHQNKOKTHW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)c1c(c(c(s1)CCOP(=O)(O)O)C)Cc2cnc(nc2N)C
CACTVS 3.385CCC(=O)c1sc(CCO[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N
FormulaC16 H22 N3 O5 P S
Name2-[4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-3-methyl-5-propanoyl-thiophen-2-yl]ethyl dihydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain8bzx Chain A Residue 601 [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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PDB8bzx Design of thiamine analogues for inhibition of thiamine diphosphate (ThDP)-dependent enzymes: Systematic investigation through Scaffold-Hopping and C2-Functionalisation.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		H80 F107 S123 G151 D152 G153 A154 S184 I185 M312 I334 E336 F361 R364 H397
Binding residue
(residue number reindexed from 1)		H77 F104 S120 G148 D149 G150 A151 S181 I182 M272 I294 E296 F321 R324 H357
Annotation score1
Enzymatic activity
Enzyme Commision number 2.2.1.7: 1-deoxy-D-xylulose-5-phosphate synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008661 1-deoxy-D-xylulose-5-phosphate synthase activity
Biological Process
GO:0016114 terpenoid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8bzx, PDBe:8bzx, PDBj:8bzx
PDBsum8bzx
PubMed37201323
UniProtA6T5F3|DXS_KLEP7 1-deoxy-D-xylulose-5-phosphate synthase (Gene Name=dxs)

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