Structure of PDB 8omj Chain A Binding Site BS01

Receptor Information
>8omj 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 IDVTM
InChIInChI=1S/C22H25F3N5O3PS/c1-34(31,32)33-12-13-3-4-19(35-2)18(5-13)28-21-16(7-26)17(22(23,24)25)6-20(29-21)30-10-14-8-27-9-15(14)11-30/h3-6,14-15,27H,8-12H2,1-2H3,(H,28,29)(H,31,32)/t14-,15+
InChIKeyNSLCTDAHCNFOEO-GASCZTMLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CP(=O)(O)OCc1ccc(c(c1)Nc2c(c(cc(n2)N3CC4CNCC4C3)C(F)(F)F)C#N)SC
CACTVS 3.385CSc1ccc(CO[P](C)(O)=O)cc1Nc2nc(cc(c2C#N)C(F)(F)F)N3C[C@@H]4CNC[C@@H]4C3
OpenEye OEToolkits 2.0.7CP(=O)(O)OCc1ccc(c(c1)Nc2c(c(cc(n2)N3C[C@H]4CNC[C@H]4C3)C(F)(F)F)C#N)SC
CACTVS 3.385CSc1ccc(CO[P](C)(O)=O)cc1Nc2nc(cc(c2C#N)C(F)(F)F)N3C[CH]4CNC[CH]4C3
FormulaC22 H25 F3 N5 O3 P S
Name[3-[[6-[(3~{a}~{R},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyano-4-(trifluoromethyl)pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]methoxy-methyl-phosphinic acid
ChEMBL
DrugBank
ZINC
PDB chain8omj 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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PDB8omj Discovery of BI-9787, a Potent Zwitterionic KHK-Inhibitor with Oral Bioavailability
Resolution1.978 Å
Binding residue
(original residue number in PDB)		R108 A224 A226 E227 T253 G257 F260 C289
Binding residue
(residue number reindexed from 1)		R108 A224 A226 E227 T253 G257 F260 C289
Annotation score1
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:8omj, PDBe:8omj, PDBj:8omj
PDBsum8omj
PubMed39179180
UniProtP50053|KHK_HUMAN Ketohexokinase (Gene Name=KHK)

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