2025-01-18_00000269
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ligand
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9GAX
TEAD1 in complex with a reversible inhibitor N-[(1S)-2-hydroxy-1-(1-methyl-1H-pyrazol-3-yl)ethyl]-2-methyl-8-[4-(trifluoromethyl)phenyl]-2H,8H-pyrazolo[3,4-b]indole-5-carboxamide;
X-ray diffraction 1.93Å
Protein #1
220 residues (100% resolved)
Raw Sequence ...
GPRSIGTTKLRLVEFSAFLEQQRDPDSYNKHLFVHIGHANHSYSDPLLESVDIRQIYDKFPEKKGGLKELFGKGPQNAFFLVKFWADLNCNIQDDAGAFYGVTSQYESSENMTVTCSTKVCSFGKQVVEKVETEYARFENGRFVYRINRSPMCEYMINFIHKLKHLPEKYMMNSVLENFTILLVVTNRDTQETLLCMACVFEVSNSEHGAQHHIYRLVKD
Canonical Sequence ...
GPRSIGTTKLRLVEFSAFLEQQRDPDSYNKHLFVHIGHANHSYSDPLLESVDIRQIYDKFPEKKGGLKELFGKGPQNAFFLVKFWADLNCNIQDDAGAFYGVTSQYESSENMTVTCSTKVCSFGKQVVEKVETEYARFENGRFVYRINRSPMCEYMINFIHKLKHLPEKYMMNSVLENFTILLVVTNRDTQETLLCMACVFEVSNSEHGAQHHIYRLVKD
Non polymer #2
A1IJL
InChI=1S/C24H21F3N6O2/c1-31-10-9-19(29-31)20(13-34)28-23(35)14-3-8-21-17(11-14)18-12-32(2)30-22(18)33(21)16-6-4-15(5-7-16)24(25,26)27/h3-12,20,34H,13H2,1-2H3,(H,28,35)/t20-/m1/s1
InChI=1S/C24H21F3N6O2/c1-31-10-9-19(29-31)20(13-34)28-23(35)14-3-8-21-17(11-14)18-12-32(2)30-22(18)33(21)16-6-4-15(5-7-16)24(25,26)27/h3-12,20,34H,13H2,1-2H3,(H,28,35)/t20-/m1/s1
SMILES: Cn1ccc(n1)[C@@H](CO)NC(=O)c2ccc3c(c2)c4cn(nc4n3c5ccc(cc5)C(F)(F)F)C
Cn1ccc(n1)[C@@H](CO)NC(=O)c2ccc3c(c2)c4cn(nc4n3c5ccc(cc5)C(F)(F)F)C
Biounit #1
homo-dimer
Download coordinates
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Model
Reference
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