2024-03-23_00000194|hard|8R4O

Salt inducible kinase 3 in complex with inhibitor; X-ray diffraction 2.73Å

Protein #1 328 residues (98% resolved)

Raw Sequence ...

SMPARIGYYEIDRTIGKGNFAVVKRATHLVTKAKVAIKIIDKTQLDEENLKKIFREVQIMKMLSHPHIIRLYQVMETERMIYLVTEYASGGEIFDHLVAHGRMAEKEARRKFKQIVTAVYFCHSRNIVHRDLKAENLLLDANLNIKIADFGFSNLFTPGQLLK(TPO)WCGSPPYAAPELFEGKEYDGPKVDIWSLGVVLYVLVCGALPFDGSTLQNLRARVLSGKFRIPFFMSTECEHLIRHMLVLDPNKRLSMEQICKHKWMKLGDADPNFDRLIAESQQLKEERQVDPLNEDVLLAMEDMGLDKEQTLQSLRSDAYDHYSAIYSLLCDR

Canonical Sequence ...

SMPARIGYYEIDRTIGKGNFAVVKRATHLVTKAKVAIKIIDKTQLDEENLKKIFREVQIMKMLSHPHIIRLYQVMETERMIYLVTEYASGGEIFDHLVAHGRMAEKEARRKFKQIVTAVYFCHSRNIVHRDLKAENLLLDANLNIKIADFGFSNLFTPGQLLKTWCGSPPYAAPELFEGKEYDGPKVDIWSLGVVLYVLVCGALPFDGSTLQNLRARVLSGKFRIPFFMSTECEHLIRHMLVLDPNKRLSMEQICKHKWMKLGDADPNFDRLIAESQQLKEERQVDPLNEDVLLAMEDMGLDKEQTLQSLRSDAYDHYSAIYSLLCDR

Protein #2 273 residues (90% resolved)

Raw Sequence ...

EVQLVQSGAGVKKPGSSVKVSCKSSGGTSGSSAVSWIRQAPGQGVEWMGGITSIFGPANYAQKFQDRLKITADKATNTVYMELSGLTFEDTAVYYCARVGDYNFWNGHYRSGYYFDLWGRGTLVTVSSGGGGSGGGGSGGGGSAQSVLTQPPSASGTPGQRVTISCSGSSSNIGSNTVNWYQQLPGTAPKLLIYSNTQRPSGVPDRFSGSKSATSASLAISGLQSEDEADYYCAAWDDSLNGHVVFGGGTKVTVLGAAAENLYFQGSHHHHHH

Canonical Sequence ...

Non polymer #3 XVI

InChI=1S/C23H21F3N4O3/c1-23(2,11-27)13-4-5-17-14(9-28-30(17)10-13)12-6-18(32-3)20(19(7-12)33-22(25)26)21(31)29-16-8-15(16)24/h4-7,9-10,15-16,22H,8H2,1-3H3,(H,29,31)/t15-,16+/m0/s1

SMILES: CC(C)(C#N)c1ccc2c(cnn2c1)c3cc(c(c(c3)OC(F)F)C(=O)N[C@@H]4C[C@@H]4F)OC

CC(C)(C#N)c1ccc2c(cnn2c1)c3cc(c(c(c3)OC(F)F)C(=O)N[C@@H]4C[C@@H]4F)OC

Reference