Structure of PDB 3a29 Chain C Binding Site BS01

Receptor Information
>3a29 Chain C (length=318) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYG
IAGKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCF
DPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALY
GSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYAK
DFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPAN
KKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVI
LGSPDDVLEFLKVYEKHS
Ligand information
Ligand ID2T0
InChIInChI=1S/C11H11N2O4PS/c12-11-13-10-8-5-7(17-18(14,15)16)3-1-6(8)2-4-9(10)19-11/h1,3,5H,2,4H2,(H2,12,13)(H2,14,15,16)
InChIKeySJPRRARYUZBNAD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)Oc3ccc2c(c1nc(sc1CC2)N)c3
OpenEye OEToolkits 1.5.0c1cc2c(cc1OP(=O)(O)O)-c3c(sc(n3)N)CC2
CACTVS 3.341Nc1sc2CCc3ccc(O[P](O)(O)=O)cc3c2n1
FormulaC11 H11 N2 O4 P S
Name2-amino-4,5-dihydronaphtho[1,2-d][1,3]thiazol-8-yl dihydrogen phosphate
ChEMBLCHEMBL565809
DrugBank
ZINCZINC000039035257
PDB chain3a29 Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3a29 Synthesis, SAR, and X-ray structure of tricyclic compounds as potent FBPase inhibitors
Resolution2.6 Å
Binding residue
(original residue number in PDB)		V17 G21 A24 T27 G28 L30 T31 K112 Y113 M177
Binding residue
(residue number reindexed from 1)		V9 G13 A16 T19 G20 L22 T23 K95 Y96 M160
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.89,IC50=13nM
BindingDB: IC50=13nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3a29, PDBe:3a29, PDBj:3a29
PDBsum3a29
PubMed19762234
UniProtP09467|F16P1_HUMAN Fructose-1,6-bisphosphatase 1 (Gene Name=FBP1)

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