2024-12-07_00000319

Protein #1 147 residues (76% resolved)

Raw Sequence ...

MKKGHHHHHHENLYFQGGSKDVPDSQQHPAPEKSSKVSEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMPDE

Canonical Sequence ...

MKKGHHHHHHENLYFQGGSKDVPDSQQHPAPEKSSKVSEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMPDE

Non polymer #2 A1L12

InChI=1S/C40H44FN3O4/c1-7-31-34(43-38(42-31)40-17-23-12-24(18-40)14-25(13-23)19-40)33-16-29-36(48-33)30(20-44(6)37(29)45)28-15-26(39(4,5)46)8-9-32(28)47-35-21(2)10-27(41)11-22(35)3/h8-11,15-16,20,23-25,46H,7,12-14,17-19H2,1-6H3,(H,42,43)/t23-,24-,25-,40-

InChI=1S/C40H44FN3O4/c1-7-31-34(43-38(42-31)40-17-23-12-24(18-40)14-25(13-23)19-40)33-16-29-36(48-33)30(20-44(6)37(29)45)28-15-26(39(4,5)46)8-9-32(28)47-35-21(2)10-27(41)11-22(35)3/h8-11,15-16,20,23-25,46H,7,12-14,17-19H2,1-6H3,(H,42,43)/t23-,24-,25-,40-

SMILES: CCc1c([nH]c(n1)C23CC4CC(C2)CC(C4)C3)c5cc6c(o5)C(=CN(C6=O)C)c7cc(ccc7Oc8c(cc(cc8C)F)C)C(C)(C)O

CCc1c([nH]c(n1)C23CC4CC(C2)CC(C4)C3)c5cc6c(o5)C(=CN(C6=O)C)c7cc(ccc7Oc8c(cc(cc8C)F)C)C(C)(C)O

Non polymer #3 DMS

InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

SMILES: CS(=O)C

CS(=O)C

2024-12-07_00000319|ligand|8ZMQ

Canonical Sequence ...

SMILES: CCc1c([nH]c(n1)C23CC4CC(C2)CC(C4)C3)c5cc6c(o5)C(=CN(C6=O)C)c7cc(ccc7Oc8c(cc(cc8C)F)C)C(C)(C)O

InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

SMILES: CS(=O)C