Structure of PDB 8ome Chain D Binding Site BS01

Receptor Information
>8ome Chain D (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSL
LGAPCAFMGSMAPGHVADFVLDDLRRYSVDLRYTVFQTTGSVPIATVIIN
EASGSRTILYYDRSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQR
IDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQ
SAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVD
TLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV
Ligand information
Ligand IDVTJ
InChIInChI=1S/C29H30N2O3S/c1-35(33,34)26-12-6-11-25-27(26)23-10-5-7-21-14-13-20(17-24(21)28(23)30-25)18-31-16-15-29(32,19-31)22-8-3-2-4-9-22/h2-4,6,8-9,11-14,17,30,32H,5,7,10,15-16,18-19H2,1H3/t29-/m1/s1
InChIKeyDQCBLCPTXXGKPW-GDLZYMKVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cccc2c1c3c([nH]2)-c4cc(ccc4CCC3)CN5CCC(C5)(c6ccccc6)O
CACTVS 3.385C[S](=O)(=O)c1cccc2[nH]c3c(CCCc4ccc(CN5CC[C](O)(C5)c6ccccc6)cc34)c12
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cccc2c1c3c([nH]2)-c4cc(ccc4CCC3)CN5CC[C@@](C5)(c6ccccc6)O
CACTVS 3.385C[S](=O)(=O)c1cccc2[nH]c3c(CCCc4ccc(CN5CC[C@@](O)(C5)c6ccccc6)cc34)c12
FormulaC29 H30 N2 O3 S
Namecompound
ChEMBL
DrugBank
ZINC
PDB chain8ome Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ome Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E26 D27
Binding residue
(residue number reindexed from 1)		E24 D25
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8ome, PDBe:8ome, PDBj:8ome
PDBsum8ome
PubMed37712434
UniProtP50053|KHK_HUMAN Ketohexokinase (Gene Name=KHK)

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