Structure of PDB 7lw1 Chain D Binding Site BS03

Receptor Information
>7lw1 Chain D (length=744) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASGAGKAIGVLTSGGDAQGMNAAVRAVTRMGIYVGAKVFLIYEGYEGLVE
GGENIKQANWLSVSNIIQLGGTIIGSARCKAFTTREGRRAAAYNLVQHGI
TNLCVIGGDGSLTGANIFRSEWGSLLEELVAEGKISETTARTYSHLNIAG
LVGSIDNDFCGTDMTIGTDSALHRIMEVIDAITTTAQSHQRTFVLEVMGR
HCGYLALVSALASGADWLFIPEAPPEDGWENFMCERLGETRSRGSRLNII
IIAEGAIDRNGKPISSSYVKDLVVQRLGFDTRVTVLGHVQRGGTPSAFDR
ILSSKMGMEAVMALLEATPDTPACVVTLSGNQSVRLPLMECVQMTKEVQK
AMDDKRFDEATQLRGGSFENNWNIYKLLAHQKPPKEKSNFSLAILNVGAP
AAGMNAAVRSAVRTGISHGHTVYVVHDGFEGLAKGQVQEVGWHDVAGWLG
RGGSMLGTKRTLPKGQLESIVENIRIYGIHALLVVGGFEAYEGVLQLVEA
RGRYEELCIVMCVIPATISNNVPGTDFSLGSDTAVNAAMESCDRIKQSAS
GTKRRVFIVETMGGYCGYLATVTGIAVGADAAYVFEDPFNIHDLKVNVEH
MTEKMKTDIQRGLVLRNEKCHDYYTTEFLYNLYSSEGKGVFDCRTNVLGH
LQQGGAPTPFDRNYGTKLGVKAMLWLSEKLREVYRKGRVFANAPDSACVI
GLKKKAVAFSPVTELKKDTDFEHRMPREQWWLSLRLMLKMLAQY
Ligand information
Ligand IDYG1
InChIInChI=1S/C24H23N3O3/c1-17(29)25-20-11-10-19-15-27-21(16-30-24(19)13-20)14-23(26-27)22-9-5-4-8-18(22)7-3-2-6-12-28/h4-5,8-11,13-14,28H,2,6,12,15-16H2,1H3,(H,25,29)
InChIKeyVVMOXIHBNMUNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c4ccccc4C#CCCCO
ACDLabs 12.01CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c1ccccc1C#CCCCO
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc2c(c1)OCc3cc(nn3C2)c4ccccc4C#CCCCO
FormulaC24 H23 N3 O3
NameN-{(11S)-2-[2-(5-hydroxypent-1-yn-1-yl)phenyl]-4H,10H-pyrazolo[5,1-c][1,4]benzoxazepin-7-yl}acetamide
ChEMBL
DrugBank
ZINC
PDB chain7lw1 Chain D Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7lw1 Selective activation of PFKL suppresses the phagocytic oxidative burst.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		M174 F308 I311 K315 N341 F537 D542 V545 Y578 F670 W740 L744
Binding residue
(residue number reindexed from 1)		M164 F298 I301 K305 N331 F527 D532 V535 Y568 F660 W730 L734
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.11: 6-phosphofructokinase.
Gene Ontology
Molecular Function
GO:0003872 6-phosphofructokinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016208 AMP binding
GO:0016301 kinase activity
GO:0019900 kinase binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0048029 monosaccharide binding
GO:0070061 fructose binding
GO:0070095 fructose-6-phosphate binding
Biological Process
GO:0006002 fructose 6-phosphate metabolic process
GO:0006096 glycolytic process
GO:0009749 response to glucose
GO:0016310 phosphorylation
GO:0030388 fructose 1,6-bisphosphate metabolic process
GO:0046676 negative regulation of insulin secretion
GO:0061615 glycolytic process through fructose-6-phosphate
GO:0061621 canonical glycolysis
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005945 6-phosphofructokinase complex
GO:0016020 membrane
GO:0034774 secretory granule lumen
GO:0070062 extracellular exosome
GO:1904813 ficolin-1-rich granule lumen

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7lw1, PDBe:7lw1, PDBj:7lw1
PDBsum7lw1
PubMed34320407
UniProtP17858|PFKAL_HUMAN ATP-dependent 6-phosphofructokinase, liver type (Gene Name=PFKL)

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