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2YDJ

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

Functional Information from GO Data
ChainGOidnamespacecontents
A0000077biological_processDNA damage checkpoint signaling
A0004672molecular_functionprotein kinase activity
A0004674molecular_functionprotein serine/threonine kinase activity
A0005524molecular_functionATP binding
A0006468biological_processprotein phosphorylation
B0000077biological_processDNA damage checkpoint signaling
B0004672molecular_functionprotein kinase activity
B0004674molecular_functionprotein serine/threonine kinase activity
B0005524molecular_functionATP binding
B0006468biological_processprotein phosphorylation
Functional Information from PDB Data
site_idAC1
Number of Residues17
DetailsBINDING SITE FOR RESIDUE YDJ A 1270
ChainResidue
ALEU15
AASN135
ALEU137
AASP148
AGLU183
AHOH2074
AHOH2129
AHOH2158
AHOH2220
ATYR20
AALA36
AGLU85
ATYR86
ACYS87
ASER88
AGLU91
AGLU134

site_idAC2
Number of Residues17
DetailsBINDING SITE FOR RESIDUE YDJ B 1270
ChainResidue
BLEU15
BTYR20
BALA36
BGLU85
BTYR86
BCYS87
BSER88
BGLY90
BGLU91
BGLU134
BASN135
BLEU137
BASP148
BLEU163
BGLU183
BHOH2067
BHOH2193

site_idAC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE PO4 A 1271
ChainResidue
ALYS54
AARG129
ATHR153
AARG162
ALYS166
AHOH2221

site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE PO4 B 1271
ChainResidue
BLYS54
BARG129
BTHR153
BARG162
BLYS166
BHOH2133

Functional Information from PROSITE/UniProt
site_idPS00107
Number of Residues24
DetailsPROTEIN_KINASE_ATP Protein kinases ATP-binding region signature. LGEGAYGEVQlAvnrvteea..........VAVK
ChainResidueDetails
ALEU15-LYS38

site_idPS00108
Number of Residues13
DetailsPROTEIN_KINASE_ST Serine/Threonine protein kinases active-site signature. ItHrDIKpeNLLL
ChainResidueDetails
AILE126-LEU138

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues2
DetailsACT_SITE: Proton acceptor
ChainResidueDetails
AASP130
BASP130

site_idSWS_FT_FI2
Number of Residues4
DetailsBINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU00159
ChainResidueDetails
ALEU15
ALYS38
BLEU15
BLYS38

site_idSWS_FT_FI3
Number of Residues4
DetailsCROSSLNK: Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin) => ECO:0000269|PubMed:32357935
ChainResidueDetails
ALYS132
BLYS132

226707

PDB entries from 2024-10-30

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