Structure of PDB 5q01 Chain F Binding Site BS01

Receptor Information

>5q01 Chain F (length=317) Species: 9606 (Homo sapiens)

DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYG
IAGKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFD
PLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYG
SATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYAKD
FDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANK
KSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVIL
GSPDDVLEFLKVYEKHS

Ligand information

• Ligand ID: 95G
• InChI: InChI=1S/C14H10BrCl2N5O4S2/c1-22-12(10(16)11(17)20-22)26-7-2-4-8(5-3-7)28(24,25)21-13(23)19-14-18-6-9(15)27-14/h2-6H,1H3,(H2,18,19,21,23)
• InChIKey: PRZBYMWCBKOTJZ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Cn1nc(Cl)c(Cl)c1Oc2ccc(cc2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
  OpenEye OEToolkits 2.0.6: Cn1c(c(c(n1)Cl)Cl)Oc2ccc(cc2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br
  ACDLabs 12.01: c2(Oc1c(c(Cl)nn1C)Cl)ccc(cc2)S(NC(=O)Nc3sc(cn3)Br)(=O)=O
• Formula: C14 H10 Br Cl2 N5 O4 S2
• Name: N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-[(3,4-dichloro-1-methyl-1H-pyrazol-5-yl)oxy]benzene-1-sulfonamide
• PDB chain: 5q01 Chain F Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5q01 Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(4,5-dichloro-2-methylpyrazol-3-yl)oxyphenyl]sulfonylurea
• Resolution: 2.603 Å
• Binding residue (original residue number in PDB): G21 R22 G26 G28 L30 T31 L175 M177
• Binding residue (residue number reindexed from 1): G13 R14 G18 G20 L22 T23 L157 M159
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D74 E97 E98 D118 L120 D121 E280
• Catalytic site (residue number reindexed from 1): D56 E79 E80 D100 L102 D103 E262
• Enzyme Commision number: 3.1.3.11: fructose-bisphosphatase.

Gene Ontology

Molecular Function

• GO:0005515 protein binding
• 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
• GO:0061629 RNA polymerase II-specific DNA-binding transcription factor binding

Biological Process

• GO:0000122 negative regulation of transcription by RNA polymerase II
• 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:0031667 response to nutrient levels
• GO:0032869 cellular response to insulin stimulus
• GO:0045820 negative regulation of glycolytic process
• GO:0046580 negative regulation of Ras protein signal transduction
• GO:0071286 cellular response to magnesium ion
• GO:0071320 cellular response to cAMP
• GO:0071466 cellular response to xenobiotic stimulus
• GO:0071475 cellular hyperosmotic salinity response
• GO:0071477 cellular hypotonic salinity response
• GO:0097403 cellular response to raffinose
• GO:1904628 cellular response to phorbol 13-acetate 12-myristate

Cellular Component

• GO:0005615 extracellular space
• GO:0005634 nucleus
• GO:0005737 cytoplasm
• GO:0005829 cytosol
• GO:0070062 extracellular exosome

External links

• PDB: RCSB:5q01, PDBe:5q01, PDBj:5q01
• PDBsum: 5q01
• UniProt: P09467|F16P1_HUMAN Fructose-1,6-bisphosphatase 1 (Gene Name=FBP1)