Structure of PDB 8ug1 Chain A Binding Site BS01

Receptor Information
>8ug1 Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRGSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVL
SLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCI
INNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKML
QRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLG
FQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRV
VDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV
Ligand information
Ligand IDWNH
InChIInChI=1S/C17H21F3N6O/c18-17(19,20)15-7-14(23-16(24-15)25-6-3-13(25)10-27)11-8-22-26(9-11)12-1-4-21-5-2-12/h7-9,12-13,21,27H,1-6,10H2/t13-/m1/s1
InChIKeyKXGFTHNEKPQMOG-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[CH]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)C4CCNCC4
ACDLabs 12.01FC(F)(F)c1cc(nc(n1)N1CCC1CO)c1cn(nc1)C1CCNCC1
OpenEye OEToolkits 2.0.7c1c(nc(nc1C(F)(F)F)N2CCC2CO)c3cnn(c3)C4CCNCC4
OpenEye OEToolkits 2.0.7c1c(nc(nc1C(F)(F)F)N2CC[C@@H]2CO)c3cnn(c3)C4CCNCC4
CACTVS 3.385OC[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)C4CCNCC4
FormulaC17 H21 F3 N6 O
Name{(2R)-1-[(4M)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-2-yl}methanol
ChEMBL
DrugBank
ZINC
PDB chain8ug1 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8ug1 Identification of LY3522348: A Highly Selective and Orally Efficacious Ketohexokinase Inhibitor.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		A226 E227 P246 F260 C282 C289
Binding residue
(residue number reindexed from 1)		A226 E227 P246 F260 C282 C289
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.3: ketohexokinase.
Gene Ontology
Molecular Function
GO:0004454 ketohexokinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0070061 fructose binding
Biological Process
GO:0006000 fructose metabolic process
GO:0006796 phosphate-containing compound metabolic process
GO:0009744 response to sucrose
GO:0009749 response to glucose
GO:0009750 response to fructose
GO:0010043 response to zinc ion
GO:0016310 phosphorylation
GO:0032868 response to insulin
GO:0046835 carbohydrate phosphorylation
GO:0070873 regulation of glycogen metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8ug1, PDBe:8ug1, PDBj:8ug1
PDBsum8ug1
PubMed37992274
UniProtP50053|KHK_HUMAN Ketohexokinase (Gene Name=KHK)

[Back to BioLiP]