Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening

CDK2, Cell division protein kinase 2, p33 protein kinase

GPLGSPEFMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHT
ENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAF
GVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTS
MPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL

5 mg/mL CDK2 protein, 3 mM inhibitor, 15% v/v PEG3350, 50 mM HEPES/NaOH, 50 mM Na/K phosphate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K

CDK2 in complex with inhibitor JWS-6-260

CDK2 in complex with inhibitor NSK-MC2-55

CDK2 in complex with inhibitor NSK-MC1-12

CDK2 in complex with inhibitor KVR-1-142

CDK2 in complex with inhibitor KVR-1-150

CDK2 in complex with inhibitor KVR-1-190

CDK2 in complex with inhibitor KVR-1-124

CDK2 in complex with inhibitor KVR-1-126

CDK2 in complex with inhibitor KVR-1-102

CDK2 in complex with inhibitor KVR-1-127

CDK2 in complex with inhibitor KVR-1-134

CDK2 in complex with inhibitor KVR-1-140

CDK2 in complex with inhibitor KVR-1-158

CDK2 in complex with inhibitor KVR-1-162

CDK2 in complex with inhibitor KVR-1-164

CDK2 in complex with inhibitor NSK-MC1-6

CDK2 in complex with inhibitor KVR-1-160

CDK2 in complex with inhibitor KVR-1-154

CDK2 in complex with inhibitor KVR-1-156

protein kinase, inhibitor, TRANSFERASE-TRANSFERASE INHIBITOR complex

MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVF
EFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYT
HEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF
PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL