Structure of PDB 2wbd Chain A Binding Site BS01
Receptor Information
>2wbd Chain A (length=319) Species:
9606
(Homo sapiens) [
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DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYG
IAGVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVC
FDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYAL
YGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYA
KDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPA
NKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPV
ILGSPDDVLEFLKVYEKHS
Ligand information
Ligand ID
RO5
InChI
InChI=1S/C12H12BrN3O3S2/c1-2-8-4-3-5-9(6-8)21(18,19)16-11(17)15-12-14-7-10(13)20-12/h3-7H,2H2,1H3,(H2,14,15,16,17)
InChIKey
CDARLLLKPJHKBU-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.6.1
CCc1cccc(c1)S(=O)(=O)NC(=O)Nc2ncc(s2)Br
CACTVS 3.352
CCc1cccc(c1)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2
ACDLabs 10.04
Brc1sc(nc1)NC(=O)NS(=O)(=O)c2cccc(c2)CC
Formula
C12 H12 Br N3 O3 S2
Name
N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-ethylbenzenesulfonamide
ChEMBL
CHEMBL589137
DrugBank
ZINC
ZINC000045339545
PDB chain
2wbd Chain A Residue 1337 [
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Receptor-Ligand Complex Structure
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PDB
2wbd
Sulfonylureido Thiazoles as Fructose-1,6-Bisphosphatase Inhibitors for the Treatment of Type-2 Diabetes.
Resolution
2.4 Å
Binding residue
(original residue number in PDB)
V17 M18 G21 R22 G26 G28 L30 T31
Binding residue
(residue number reindexed from 1)
V9 M10 G13 R14 G18 G20 L22 T23
Annotation score
1
Binding affinity
MOAD
: ic50=0.23uM
PDBbind-CN
: -logKd/Ki=6.64,IC50=0.23uM
BindingDB: IC50=100nM
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:2wbd
,
PDBe:2wbd
,
PDBj:2wbd
PDBsum
2wbd
PubMed
19969452
UniProt
P09467
|F16P1_HUMAN Fructose-1,6-bisphosphatase 1 (Gene Name=FBP1)
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