Structure of PDB 5q04 Chain D Binding Site BS01

Receptor Information

>5q04 Chain D (length=317) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYG
IAGKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFD
PLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYG
SATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYAKD
FDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANK
KSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVIL
GSPDDVLEFLKVYEKHS

Ligand information

Ligand ID

95P

InChI

InChI=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)

InChIKey

KCDHTUJNBLJXDX-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	c1c(c(sc1S(=O)(=O)NC(=O)Nc2ncc(s2)Br)Cl)Br
CACTVS 3.385	Clc1sc(cc1Br)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2
ACDLabs 12.01	c1(sc(cn1)Br)NC(=O)NS(c2cc(c(Cl)s2)Br)(=O)=O

Formula

C8 H4 Br2 Cl N3 O3 S3

Name

4-bromo-N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-chlorothiophene-2-sulfonamide

PDB chain

5q04 Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5q04 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
Resolution	2.502 Å
Binding residue (original residue number in PDB)	V17 M18 E20 G21 R22 G26 G28 L30 T31 M177
Binding residue (residue number reindexed from 1)	V9 M10 E12 G13 R14 G18 G20 L22 T23 M159
Annotation score	1
Binding affinity	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)	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

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Cellular Component

External links

PDB	RCSB:5q04, PDBe:5q04, PDBj:5q04
PDBsum	5q04
PubMed
UniProt	P09467\|F16P1_HUMAN Fructose-1,6-bisphosphatase 1 (Gene Name=FBP1)

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