2WI3

Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone

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Functional Information from GO Data

ChainGOidnamespacecontents
A0044295cellular_componentaxonal growth cone
A0009986cellular_componentcell surface
A0005737cellular_componentcytoplasm
A0005829cellular_componentcytosol
A0044294cellular_componentdendritic growth cone
A0071682cellular_componentendocytic vesicle lumen
A0070062cellular_componentextracellular exosome
A0005576cellular_componentextracellular region
A1904813cellular_componentficolin-1-rich granule lumen
A0043202cellular_componentlysosomal lumen
A0042470cellular_componentmelanosome
A0016020cellular_componentmembrane
A0043209cellular_componentmyelin sheath
A0043025cellular_componentneuronal cell body
A0005654cellular_componentnucleoplasm
A0005634cellular_componentnucleus
A0048471cellular_componentperinuclear region of cytoplasm
A0005886cellular_componentplasma membrane
A0032991cellular_componentprotein-containing complex
A0034774cellular_componentsecretory granule lumen
A0005524molecular_functionATP binding
A0016887molecular_functionATPase activity
A0042623molecular_functionATPase activity, coupled
A0097718molecular_functiondisordered domain specific binding
A0070182molecular_functionDNA polymerase binding
A0051020molecular_functionGTPase binding
A0042826molecular_functionhistone deacetylase binding
A0042802molecular_functionidentical protein binding
A0023026molecular_functionMHC class II protein complex binding
A0030235molecular_functionnitric-oxide synthase regulator activity
A0000166molecular_functionnucleotide binding
A0042803molecular_functionprotein homodimerization activity
A1990782molecular_functionprotein tyrosine kinase binding
A0003723molecular_functionRNA binding
A0097110molecular_functionscaffold protein binding
A0048156molecular_functiontau protein binding
A0030911molecular_functionTPR domain binding
A0031625molecular_functionubiquitin protein ligase binding
A0051082molecular_functionunfolded protein binding
A0048675biological_processaxon extension
A0034605biological_processcellular response to heat
A0021955biological_processcentral nervous system neuron axonogenesis
A0061684biological_processchaperone-mediated autophagy
A0051131biological_processchaperone-mediated protein complex assembly
A0097711biological_processciliary basal body-plasma membrane docking
A0051186biological_processcofactor metabolic process
A0019221biological_processcytokine-mediated signaling pathway
A0038128biological_processERBB2 signaling pathway
A0030010biological_processestablishment of cell polarity
A0038096biological_processFc-gamma receptor signaling pathway involved in phagocytosis
A0000086biological_processG2/M transition of mitotic cell cycle
A0006839biological_processmitochondrial transport
A0043312biological_processneutrophil degranulation
A1903364biological_processpositive regulation of cellular protein catabolic process
A0045429biological_processpositive regulation of nitric oxide biosynthetic process
A0033138biological_processpositive regulation of peptidyl-serine phosphorylation
A0051897biological_processpositive regulation of protein kinase B signaling
A0001934biological_processpositive regulation of protein phosphorylation
A0032273biological_processpositive regulation of protein polymerization
A1902949biological_processpositive regulation of tau-protein kinase activity
A0051973biological_processpositive regulation of telomerase activity
A0045040biological_processprotein import into mitochondrial outer membrane
A0042026biological_processprotein refolding
A0050821biological_processprotein stabilization
A0043335biological_processprotein unfolding
A0006898biological_processreceptor-mediated endocytosis
A1903827biological_processregulation of cellular protein localization
A1900034biological_processregulation of cellular response to heat
A0010389biological_processregulation of G2/M transition of mitotic cell cycle
A0050999biological_processregulation of nitric-oxide synthase activity
A0043254biological_processregulation of protein complex assembly
A0031396biological_processregulation of protein ubiquitination
A0046677biological_processresponse to antibiotic
A0009409biological_processresponse to cold
A0009408biological_processresponse to heat
A0006986biological_processresponse to unfolded protein
A0007165biological_processsignal transduction
A1905323biological_processtelomerase holoenzyme complex assembly
A0007004biological_processtelomere maintenance via telomerase
A0048010biological_processvascular endothelial growth factor receptor signaling pathway
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Functional Information from PDB Data

site_idNumber of ResiduesDetails
AC14BINDING SITE FOR RESIDUE MG A 1224
ChainResidue
AILE110
ASER113
AHOH2038
AHOH2159

AC211BINDING SITE FOR RESIDUE ZZ3 A 1225
ChainResidue
ALEU48
AASN51
AALA55
AASP93
ALEU107
ATHR109
ATHR184
AVAL186
AHOH2035
AHOH2062
AHOH2154

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Functional Information from PDB atom coordinates for the "HETATM" binding sites

site_idNumber of ResiduesDetails
ZZ3_2wi3_A_1225114-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE binding site
ChainResidueligand
ALEU48ZZ3: 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
AASN51-SER52ZZ3: 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
AALA55ZZ3: 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
AASP93ZZ3: 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
AMET98ZZ3: 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
ALEU107ZZ3: 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
ATHR109ZZ3: 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
APHE138ZZ3: 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
ATHR184ZZ3: 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
AVAL186ZZ3: 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE

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Functional Information from PROSITE/UniProt

site_idNumber of ResiduesDetails
PS0029810Heat shock hsp90 proteins family signature. Y-x-[NQHD]-[KHR]-[DE]-[IVA]-F-[LM]-R-[ED]
ChainResidueDetails
ATYR38-GLU47

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Functional Information from SwissProt/UniProt

site_idNumber of ResiduesDetails
SWS_FT_FI12ATP.
ChainResidueDetails
AASN51
AASP93

SWS_FT_FI21ATP; via amide nitrogen.
ChainResidueDetails
APHE138

SWS_FT_FI32ATP (By similarity).
ChainResidueDetails
ALYS112
ANA*

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Catalytic Information from CSA

site_idNumber of ResiduesDetails