Structure of PDB 3ro4 Chain A

Receptor sequence
>3ro4A (length=296) Species: 9606 (Homo sapiens) [Search protein sequence]
GSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSL
LGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIIN
NSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQR
IDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQ
SAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVD
TLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV
3D structure
PDB3ro4 Optimization of a pyrazole hit from FBDD into a novel series of indazoles as ketohexokinase inhibitors.
ChainA
Resolution2.6 Å
3D
structure
Catalytic site residues are labeled in the structure
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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.
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 LJ9 A R108 A226 E227 P246 T253 A256 A285 R106 A224 E225 P244 T251 A254 A283 PDBbind-CN: -logKd/Ki=6.23,IC50=0.59uM
BindingDB: IC50=5360nM
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:3ro4, PDBe:3ro4, PDBj:3ro4
PDBsum3ro4
PubMed21767952
UniProtP50053|KHK_HUMAN Ketohexokinase (Gene Name=KHK)

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