2YDI

Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas

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Functional Information from GO Data

ChainGOidnamespacecontents
A0005813cellular_componentcentrosome
A0000785cellular_componentchromatin
A0000794cellular_componentcondensed nuclear chromosome
A0005737cellular_componentcytoplasm
A0005829cellular_componentcytosol
A0005615cellular_componentextracellular space
A0043231cellular_componentintracellular membrane-bounded organelle
A0005654cellular_componentnucleoplasm
A0005634cellular_componentnucleus
A0032991cellular_componentprotein-containing complex
A0005524molecular_functionATP binding
A0035402molecular_functionhistone kinase activity (H3-T11 specific)
A0016301molecular_functionkinase activity
A0019904molecular_functionprotein domain specific binding
A0004672molecular_functionprotein kinase activity
A0004674molecular_functionprotein serine/threonine kinase activity
A0006915biological_processapoptotic process
A0007049biological_processcell cycle
A0006974biological_processcellular response to DNA damage stimulus
A0071260biological_processcellular response to mechanical stimulus
A0048096biological_processchromatin-mediated maintenance of transcription
A0000077biological_processDNA damage checkpoint
A0006975biological_processDNA damage induced protein phosphorylation
A0006281biological_processDNA repair
A0006260biological_processDNA replication
A0035556biological_processintracellular signal transduction
A0070317biological_processnegative regulation of G0 to G1 transition
A0045839biological_processnegative regulation of mitotic nuclear division
A0018107biological_processpeptidyl-threonine phosphorylation
A0045787biological_processpositive regulation of cell cycle
A0006468biological_processprotein phosphorylation
A0010569biological_processregulation of double-strand break repair via homologous recombination
A2000615biological_processregulation of histone H3-K9 acetylation
A0046602biological_processregulation of mitotic centrosome separation
A1901796biological_processregulation of signal transduction by p53 class mediator
A0010767biological_processregulation of transcription from RNA polymerase II promoter in response to UV-induced DNA damage
A0090399biological_processreplicative senescence
A0072425biological_processsignal transduction involved in G2 DNA damage checkpoint
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Functional Information from PDB Data

site_idNumber of ResiduesDetails
AC16BINDING SITE FOR RESIDUE SO4 A 1281
ChainResidue
ALYS54
AARG129
ATHR153
AARG162
ALYS166
AHOH2331

AC212BINDING SITE FOR RESIDUE YDI A 1282
ChainResidue
ALEU15
AVAL23
AALA36
AGLU85
ATYR86
ACYS87
ASER88
AGLY89
AGLY90
ALEU137
AHOH2023
AHOH2186

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

site_idNumber of ResiduesDetails
YDI_2ydi_A_1282165-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE binding site
ChainResidueligand
ALEU15-GLY16YDI: 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE
AVAL23YDI: 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE
AALA36YDI: 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE
AVAL68YDI: 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE
ALEU84-GLU91YDI: 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE
AARG95YDI: 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE
ALEU137YDI: 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE
ASER147YDI: 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE

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Functional Information from PROSITE/UniProt

site_idNumber of ResiduesDetails
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Functional Information from SwissProt/UniProt

site_idNumber of ResiduesDetails
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Catalytic Information from CSA

site_idNumber of ResiduesDetails