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2BR1

Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity

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
Functional Information from PDB Data
site_idAC1
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A1278
ChainResidue
ALYS54
AARG129
ATHR153
AARG162
ALYS166
AHOH2300

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A1279
ChainResidue
AHOH2301
AHOH2302
APHE93
AGLY204
AGLU205

site_idAC3
Number of Residues14
DetailsBINDING SITE FOR RESIDUE PFP A1277
ChainResidue
ALEU15
AGLY16
AGLU17
AALA36
ALEU84
AGLU85
ATYR86
ACYS87
AGLY90
AGLU91
ALEU137
ASER147
AHOH2297
AHOH2298

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 Residues1
DetailsACT_SITE: Proton acceptor
ChainResidueDetails
AASP130

site_idSWS_FT_FI2
Number of Residues2
DetailsBINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU00159
ChainResidueDetails
ALYS38
ALEU15

site_idSWS_FT_FI3
Number of Residues1
DetailsMOD_RES: Phosphoserine => ECO:0007744|PubMed:23186163
ChainResidueDetails
ASER280

site_idSWS_FT_FI4
Number of Residues1
DetailsMOD_RES: Phosphoserine => ECO:0007744|PubMed:18669648, ECO:0007744|PubMed:20068231
ChainResidueDetails
ASER286

site_idSWS_FT_FI5
Number of Residues2
DetailsCROSSLNK: Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin) => ECO:0000269|PubMed:32357935
ChainResidueDetails
ALYS132

221051

PDB entries from 2024-06-12

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