2024-06-08_00000053|ligand|8P3D

Full length structure of TcMIP with bound inhibitor NJS224.; X-ray diffraction 1.71Å

Protein #1 162 residues (100% resolved)

Raw Sequence ...

ASHEERMNNYRKRVGRLFMEQKAAQPDAVKLPSGLVFQRIARGSGKRAPAIDDKCEVHYTGRLRDGTVFDSSRERGKPTTFRPNEVIKGWTEALQLMREGDRWRLFIPYDLAYGVTGGGGMIPPYSPLEFDVELISIKDGGKGRTAEEVDEILRKAEEDRED

Canonical Sequence ...

ASHEERMNNYRKRVGRLFMEQKAAQPDAVKLPSGLVFQRIARGSGKRAPAIDDKCEVHYTGRLRDGTVFDSSRERGKPTTFRPNEVIKGWTEALQLMREGDRWRLFIPYDLAYGVTGGGGMIPPYSPLEFDVELISIKDGGKGRTAEEVDEILRKAEEDRED

Non polymer #2 NA

InChI=1S/Na/q+1

SMILES: [Na+]

[Na+]

Non polymer #3 WS5

InChI=1S/C25H33FN4O4S/c1-18(2)14-22(24(31)28-16-20-6-5-12-27-15-20)29-25(32)23-7-3-4-13-30(23)35(33,34)17-19-8-10-21(26)11-9-19/h5-6,8-12,15,18,22-23H,3-4,7,13-14,16-17H2,1-2H3,(H,28,31)(H,29,32)/t22-,23-/m0/s1

InChI=1S/C25H33FN4O4S/c1-18(2)14-22(24(31)28-16-20-6-5-12-27-15-20)29-25(32)23-7-3-4-13-30(23)35(33,34)17-19-8-10-21(26)11-9-19/h5-6,8-12,15,18,22-23H,3-4,7,13-14,16-17H2,1-2H3,(H,28,31)(H,29,32)/t22-,23-/m0/s1

SMILES: CC(C)C[C@@H](C(=O)NCc1cccnc1)NC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc3ccc(cc3)F

CC(C)C[C@@H](C(=O)NCc1cccnc1)NC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc3ccc(cc3)F

Biounit #1 monomer

Reference