Structure of PDB 8omd Chain B Binding Site BS01

Receptor Information
>8omd Chain B (length=296) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKQILCVGLVVLDIINVVDKYPEEDTDRRCLSQRWQRGGNASNSCTVLSL
LGARCAFMGSLAPGHVADFLVADFRQRGVDVSQVTWQSQGDTPCSCCIVN
NSNGSRTIILYDTNLPDVSAKDFEKVDLTRFKWIHIEGRNASEQVKMLQR
IEEHNAKQPLPQKVRVSVEIEKPREELFQLFSYGEVVFVSKDVAKHLGFQ
SAVEALRGLYSRVKKGATLVCAWAEEGADALGPDGQLLHSDAFPPPRVVD
TLGAGDTFNASVIFSLSKGNSMQEALRFGCQVAGKKCGLQGFDGIV
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 chain8omd Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8omd 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)		N105 S107 A226 E227 V250 A256 G257 F260 A285
Binding residue
(residue number reindexed from 1)		N103 S105 A224 E225 V248 A254 G255 F258 A283
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.3: ketohexokinase.
Gene Ontology
Molecular Function
GO:0004454 ketohexokinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
Biological Process
GO:0006000 fructose metabolic process
GO:0006001 fructose catabolic process
GO:0006796 phosphate-containing compound metabolic process
GO:0016310 phosphorylation
GO:0046835 carbohydrate phosphorylation
GO:0061624 fructose catabolic process to hydroxyacetone phosphate and glyceraldehyde-3-phosphate
GO:0061625 glycolytic process through fructose-1-phosphate
GO:0070873 regulation of glycogen metabolic process
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8omd, PDBe:8omd, PDBj:8omd
PDBsum8omd
PubMed37712434
UniProtP97328|KHK_MOUSE Ketohexokinase (Gene Name=Khk)

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