Structure of PDB 1kz8 Chain A Binding Site BS04

Receptor Information
>1kz8 Chain A (length=319) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIVTLTRFVMEQGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYG
IAGVKKLDVLSNDLVINVLKSSFATCVLVTEEDKNAIIVEPEKRGKYVVC
FDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYAL
YGSATMLVLAMVNGVNCFMLDPAIGEFILVDRNVKIKKKGSIYSINEGYA
KEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPA
NKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPI
ILGSPEDVTELLEIYQKHA
Ligand information
Ligand IDPFE
InChIInChI=1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)
InChIKeyZJESXGUODSBHSK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOc1cc2c(cc1OCC)ncnc2Nc3cccc(c3)c4csc(n4)CO
CACTVS 3.341CCOc1cc2ncnc(Nc3cccc(c3)c4csc(CO)n4)c2cc1OCC
ACDLabs 10.04OCc4nc(c3cc(Nc2ncnc1c2cc(OCC)c(OCC)c1)ccc3)cs4
FormulaC22 H22 N4 O3 S
Name{4-[3-(6,7-DIETHOXY-QUINAZOLIN-4-YLAMINO)-PHENYL]-THIAZOL-2-YL}-METHANOL
ChEMBLCHEMBL123678
DrugBankDB02848
ZINCZINC000002047838
PDB chain1kz8 Chain A Residue 738 [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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PDB1kz8 ANILINOQUINAZOLINE INHIBITORS OF FRUCTOSE 1,6-BISPHOSPHATASE BIND AT A NOVEL ALLOSTERIC SITE: SYNTHESIS, IN VITRO CHARACTERIZATION, AND X-RAY CRYSTALLOGRAPHY
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K50 I53 H55 L56 K71 L73
Binding residue
(residue number reindexed from 1)		K42 I45 H47 L48 K55 L57
Annotation score1
Binding affinityMOAD: ic50=0.83uM
PDBbind-CN: -logKd/Ki=6.08,IC50=0.83uM
Enzymatic activity
Catalytic site (original residue number in PDB) D74 E97 E98 D118 L120 D121 E280
Catalytic site (residue number reindexed from 1) D58 E81 E82 D102 L104 D105 E264
Enzyme Commision number 3.1.3.11: fructose-bisphosphatase.
Gene Ontology
Molecular Function
GO:0016208 AMP binding
GO:0016787 hydrolase activity
GO:0016791 phosphatase activity
GO:0042132 fructose 1,6-bisphosphate 1-phosphatase activity
GO:0042578 phosphoric ester hydrolase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0048029 monosaccharide binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0005986 sucrose biosynthetic process
GO:0006000 fructose metabolic process
GO:0006002 fructose 6-phosphate metabolic process
GO:0006094 gluconeogenesis
GO:0006111 regulation of gluconeogenesis
GO:0016311 dephosphorylation
GO:0030308 negative regulation of cell growth
GO:0030388 fructose 1,6-bisphosphate metabolic process
GO:0045820 negative regulation of glycolytic process
GO:0046580 negative regulation of Ras protein signal transduction
GO:0071286 cellular response to magnesium ion
GO:0071466 cellular response to xenobiotic stimulus
Cellular Component
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:1kz8, PDBe:1kz8, PDBj:1kz8
PDBsum1kz8
PubMed12190310
UniProtP00636|F16P1_PIG Fructose-1,6-bisphosphatase 1 (Gene Name=FBP1)

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