Structure of PDB 8omk Chain A Binding Site BS01

Receptor Information
>8omk 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 IDF1X
InChIInChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1
InChIKeyRHKKZBWRNHGJEZ-ARQDHWQXSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[CH]1O[C](O)(CO[P](O)(O)=O)[CH](O)[CH]1O
ACDLabs 12.01O=P(OCC1(O)OC(C(O)C1O)CO)(O)O
OpenEye OEToolkits 1.7.0C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)O
OpenEye OEToolkits 1.7.0C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)O
CACTVS 3.370OC[C@H]1O[C@](O)(CO[P](O)(O)=O)[C@@H](O)[C@@H]1O
FormulaC6 H13 O9 P
Name1-O-phosphono-beta-D-fructofuranose;
beta D-Fructose 1-phosphate;
1-O-phosphono-beta-D-fructose;
1-O-phosphono-D-fructose;
1-O-phosphono-fructose
ChEMBLCHEMBL605021
DrugBank
ZINCZINC000004095539
PDB chain8omk 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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PDB8omk Discovery of BI-9787, a Potent Zwitterionic KHK-Inhibitor with Oral Bioavailability
Resolution2.48 Å
Binding residue
(original residue number in PDB)		D15 G41 N42 N45 R108 L112 G255 D258
Binding residue
(residue number reindexed from 1)		D15 G41 N42 N45 R108 L112 G255 D258
Annotation score5
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:8omk, PDBe:8omk, PDBj:8omk
PDBsum8omk
PubMed39179180
UniProtP50053|KHK_HUMAN Ketohexokinase (Gene Name=KHK)

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