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5F4N

Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737)

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 Residues15
Detailsbinding site for residue 5UY A 301
ChainResidue
ALEU15
AGLU91
AGLU134
ALEU137
ASER147
AASP148
AHOH521
AALA36
ALYS38
AVAL68
ALEU84
AGLU85
ATYR86
ACYS87
ASER88

site_idAC2
Number of Residues6
Detailsbinding site for residue 5UY A 302
ChainResidue
ATRP9
AVAL35
AVAL37
ATYR71
APHE83
AHOH590

site_idAC3
Number of Residues4
Detailsbinding site for residue EDO A 303
ChainResidue
ALEU179
ASER212
AASP213
AHOH478

site_idAC4
Number of Residues3
Detailsbinding site for residue EDO A 304
ChainResidue
AGLY123
AARG156
AHOH482

site_idAC5
Number of Residues4
Detailsbinding site for residue EDO A 305
ChainResidue
AASP209
ASER212
ASER214
ACYS215

site_idAC6
Number of Residues4
Detailsbinding site for residue EDO A 306
ChainResidue
ALEU206
ATRP208
AASP209
AHOH428

site_idAC7
Number of Residues6
Detailsbinding site for residue GOL A 307
ChainResidue
ATRP221
ALYS224
AHIS243
ALEU246
AHOH416
AHOH491

site_idAC8
Number of Residues8
Detailsbinding site for residue GOL A 308
ChainResidue
APHE93
AILE96
APRO133
ATYR173
AGLY204
AGLU205
ALEU206
AHOH596

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
ALEU15
ALYS38

site_idSWS_FT_FI3
Number of Residues2
DetailsCROSSLNK: Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin) => ECO:0000269|PubMed:32357935
ChainResidueDetails
ALYS132

222415

PDB entries from 2024-07-10

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