Structure of PDB 5q04 Chain A Binding Site BS01

Receptor Information
>5q04 Chain A (length=319) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYG
IAGVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVC
FDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYAL
YGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYA
KDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPA
NKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPV
ILGSPDDVLEFLKVYEKHS
Ligand information
Ligand ID95P
InChIInChI=1S/C8H4Br2ClN3O3S3/c9-3-1-5(19-6(3)11)20(16,17)14-7(15)13-8-12-2-4(10)18-8/h1-2H,(H2,12,13,14,15)
InChIKeyKCDHTUJNBLJXDX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(c(sc1S(=O)(=O)NC(=O)Nc2ncc(s2)Br)Cl)Br
CACTVS 3.385Clc1sc(cc1Br)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2
ACDLabs 12.01c1(sc(cn1)Br)NC(=O)NS(c2cc(c(Cl)s2)Br)(=O)=O
FormulaC8 H4 Br2 Cl N3 O3 S3
Name4-bromo-N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-chlorothiophene-2-sulfonamide
ChEMBLCHEMBL610462
DrugBank
ZINCZINC000045393467
PDB chain5q04 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5q04 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-(4-bromo-5-chlorothiophen-2-yl)sulfonyl-3-(5-bromo-1,3-thiazol-2-yl)urea
Resolution2.502 Å
Binding residue
(original residue number in PDB)		M18 G21 R22 G26 T27 G28 L30 T31 M177
Binding residue
(residue number reindexed from 1)		M10 G13 R14 G18 T19 G20 L22 T23 M161
Annotation score1
Binding affinityBindingDB: 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5q04, PDBe:5q04, PDBj:5q04
PDBsum5q04
PubMed
UniProtP09467|F16P1_HUMAN Fructose-1,6-bisphosphatase 1 (Gene Name=FBP1)

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