Structure of PDB 4mjo Chain E Binding Site BS01

Receptor Information

>4mjo Chain E (length=319) Species: 9606 (Homo sapiens)

DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYG
IAGVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVC
FDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYAL
YGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYA
RDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPA
NKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPV
ILGSPDDVLEFLKVYEKHS

Ligand information

• Ligand ID: 2C1
• InChI: InChI=1S/C16H20BrN5O5S2/c1-9-6-14(28-11(9)4-5-27-3)29(25,26)22-16(24)21-13-8-10(17)7-12(19-13)20-15(23)18-2/h6-8H,4-5H2,1-3H3,(H4,18,19,20,21,22,23,24)
• InChIKey: OKYOPMCSUZGIPB-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)NC)Br
  CACTVS 3.385: CNC(=O)Nc1cc(Br)cc(NC(=O)N[S](=O)(=O)c2sc(CCOC)c(C)c2)n1
  ACDLabs 12.01: O=S(=O)(c1sc(c(c1)C)CCOC)NC(=O)Nc2nc(NC(=O)NC)cc(Br)c2
• Formula: C16 H20 Br N5 O5 S2
• Name: N-({4-bromo-6-[(methylcarbamoyl)amino]pyridin-2-yl}carbamoyl)-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
• ChEMBL: CHEMBL1778447
• ZINC: ZINC000071410826
• PDB chain: 4mjo Chain E Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4mjo Determination of protein-ligand binding constants of a cooperatively regulated tetrameric enzyme using electrospray mass spectrometry.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): M18 G21 R22 R25 G26 G28 L30 T31 M177
• Binding residue (residue number reindexed from 1): M10 G13 R14 R17 G18 G20 L22 T23 M161
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.6uM
  BindingDB: IC50=80nM

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: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:4mjo, PDBe:4mjo, PDBj:4mjo
• PDBsum: 4mjo
• PubMed: 24128068
• UniProt: P09467|F16P1_HUMAN Fructose-1,6-bisphosphatase 1 (Gene Name=FBP1)