Structure of PDB 5pzr Chain C Binding Site BS01

Receptor Information

>5pzr Chain C (length=318) Species: 9606 (Homo sapiens)

DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYG
IAGKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCF
DPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALY
GSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYAK
DFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPAN
KKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVI
LGSPDDVLEFLKVYEKHS

Ligand information

• Ligand ID: 93S
• InChI: InChI=1S/C20H24Cl2N4O7S2/c21-15-5-1-7-17(13-15)34(29,30)25-19(27)23-9-3-11-33-12-4-10-24-20(28)26-35(31,32)18-8-2-6-16(22)14-18/h1-2,5-8,13-14H,3-4,9-12H2,(H2,23,25,27)(H2,24,26,28)
• InChIKey: WVICCPHCXNAJAS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: C(=O)(NS(c1cc(Cl)ccc1)(=O)=O)NCCCOCCCNC(=O)NS(c2cc(Cl)ccc2)(=O)=O
  CACTVS 3.385: Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCOCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2
  OpenEye OEToolkits 2.0.6: c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCOCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl
• Formula: C20 H24 Cl2 N4 O7 S2
• Name: N,N'-{oxybis[(propane-3,1-diyl)carbamoyl]}bis(3-chlorobenzene-1-sulfonamide)
• ChEMBL: CHEMBL458276
• ZINC: ZINC000044360522
• PDB chain: 5pzr Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5pzr 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-(3-chlorophenyl)sulfonyl-3-[3-[3-[(3-chlorophenyl)sulfonylcarbamoylamino]propoxy]propyl]urea
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): V17 G21 R22 G26 G28 L30 T31 M177
• Binding residue (residue number reindexed from 1): V9 G13 R14 G18 G20 L22 T23 M160
• Annotation score: 1
• Binding affinity: BindingDB: IC50=125nM

Enzymatic activity

• Catalytic site (original residue number in PDB): D74 E97 E98 D118 L120 D121 E280
• Catalytic site (residue number reindexed from 1): D57 E80 E81 D101 L103 D104 E263
• 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:5pzr, PDBe:5pzr, PDBj:5pzr
• PDBsum: 5pzr
• UniProt: P09467|F16P1_HUMAN Fructose-1,6-bisphosphatase 1 (Gene Name=FBP1)