Structure of PDB 5q00 Chain B Binding Site BS01

Receptor Information

>5q00 Chain B (length=317) Species: 9606 (Homo sapiens)

DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYG
IAGKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFD
PLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYG
SATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYAKD
FDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANK
KSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVIL
GSPDDVLEFLKVYEKHS

Ligand information

• Ligand ID: 95D
• InChI: InChI=1S/C15H14BrN5O5S2/c1-21-6-10(8-3-2-4-9(13(8)21)26-7-12(17)22)28(24,25)20-14(23)19-15-18-5-11(16)27-15/h2-6H,7H2,1H3,(H2,17,22)(H2,18,19,20,23)
• InChIKey: VFOPPFUYTVDUEG-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: c2c(c1cccc(OCC(N)=O)c1n2C)S(NC(=O)Nc3sc(Br)cn3)(=O)=O
  OpenEye OEToolkits 2.0.6: Cn1cc(c2c1c(ccc2)OCC(=O)N)S(=O)(=O)NC(=O)Nc3ncc(s3)Br
  CACTVS 3.385: Cn1cc(c2cccc(OCC(N)=O)c12)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
• Formula: C15 H14 Br N5 O5 S2
• Name: 2-[(3-{[(5-bromo-1,3-thiazol-2-yl)carbamoyl]sulfamoyl}-1-methyl-1H-indol-7-yl)oxy]acetamide
• PDB chain: 5q00 Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5q00 Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 2-[3-[(5-bromo-1,3-thiazol-2-yl)carbamoylsulfamoyl]-1-methylindol-7-yl]oxyacetamide
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): M18 E20 G21 R22 A24 G26 G28 L30 T31 M177 D178 C179
• Binding residue (residue number reindexed from 1): M10 E12 G13 R14 A16 G18 G20 L22 T23 M159 D160 C161
• 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:5q00, PDBe:5q00, PDBj:5q00
• PDBsum: 5q00
• UniProt: P09467|F16P1_HUMAN Fructose-1,6-bisphosphatase 1 (Gene Name=FBP1)