2024-06-22_00000108|ligand|8PAS

Crystal structure of MAP4K1 with a SMOL inhibitor; X-ray diffraction 2.70Å

Protein #1 289 residues (94% resolved)

Raw Sequence ...

DIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGATLARRLSFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNPG

Canonical Sequence ...

Non polymer #2 XOH

InChI=1S/C26H28F2N8O5/c1-15-20(35-41-34-15)14-32-25(37)17-13-31-24-22(17)21(3-5-29-24)40-23-18(27)11-16(12-19(23)28)33-26(38)30-4-2-6-36-7-9-39-10-8-36/h3,5,11-13H,2,4,6-10,14H2,1H3,(H,29,31)(H,32,37)(H2,30,33,38)

InChI=1S/C26H28F2N8O5/c1-15-20(35-41-34-15)14-32-25(37)17-13-31-24-22(17)21(3-5-29-24)40-23-18(27)11-16(12-19(23)28)33-26(38)30-4-2-6-36-7-9-39-10-8-36/h3,5,11-13H,2,4,6-10,14H2,1H3,(H,29,31)(H,32,37)(H2,30,33,38)

SMILES: Cc1c(non1)CNC(=O)c2c[nH]c3c2c(ccn3)Oc4c(cc(cc4F)NC(=O)NCCCN5CCOCC5)F

Cc1c(non1)CNC(=O)c2c[nH]c3c2c(ccn3)Oc4c(cc(cc4F)NC(=O)NCCCN5CCOCC5)F

Biounit #1 monomer

Biounit #2 monomer

Reference