Structure of PDB 6w0z Chain A Binding Site BS01

Receptor Information
>6w0z Chain A (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSL
LGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIIN
NSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQR
IDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQ
SAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVD
TLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV
Ligand information
Ligand IDS6D
InChIInChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1
InChIKeyMDUYWDNWFXSMJJ-XWLWVQCSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)N3C[C@@H]4[C@H](C3)C4CC(O)=O
OpenEye OEToolkits 2.0.7CC1CCN1c2nc(cc(n2)N3CC4C(C3)C4CC(=O)O)C(F)(F)F
OpenEye OEToolkits 2.0.7C[C@H]1CCN1c2nc(cc(n2)N3C[C@@H]4[C@H](C3)C4CC(=O)O)C(F)(F)F
CACTVS 3.385C[CH]1CCN1c2nc(cc(n2)C(F)(F)F)N3C[CH]4[CH](C3)C4CC(O)=O
FormulaC16 H19 F3 N4 O2
Name2-[(1~{S},5~{R})-3-[2-[(2~{S})-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid
ChEMBLCHEMBL4549658
DrugBank
ZINC
PDB chain6w0z 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

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PDB6w0z Discovery of PF-06835919: A Potent Inhibitor of Ketohexokinase (KHK) for the Treatment of Metabolic Disorders Driven by the Overconsumption of Fructose.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R108 A224 A226 E227 P246 T253 G255 F260 C282 C289
Binding residue
(residue number reindexed from 1)		R106 A222 A224 E225 P244 T251 G253 F258 C280 C287
Annotation score1
Binding affinityMOAD: ic50=0.01uM
Enzymatic activity
Catalytic site (original residue number in PDB) G255 A256 G257 D258
Catalytic site (residue number reindexed from 1) G253 A254 G255 D256
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6w0z, PDBe:6w0z, PDBj:6w0z
PDBsum6w0z
PubMed32910646
UniProtP50053|KHK_HUMAN Ketohexokinase (Gene Name=KHK)

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