2025-04-26_00000251
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ligand
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9N9L
An RORgt Inverse agonist for treatment of Psoriasis;
X-ray diffraction 1.64Å
Protein #1
243 residues (94% resolved)
Raw Sequence ...
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
Canonical Sequence ...
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
Non polymer #2
A1BW2
InChI=1S/C23H23Cl2F6N3O4S/c1-10-5-4-8-34(10)19(36)15-16(39-18(33-15)17(35)32-9-20(2,3)37)11-6-7-12(14(25)13(11)24)21(38,22(26,27)28)23(29,30)31/h6-7,10,37-38H,4-5,8-9H2,1-3H3,(H,32,35)/t10-/m0/s1
InChI=1S/C23H23Cl2F6N3O4S/c1-10-5-4-8-34(10)19(36)15-16(39-18(33-15)17(35)32-9-20(2,3)37)11-6-7-12(14(25)13(11)24)21(38,22(26,27)28)23(29,30)31/h6-7,10,37-38H,4-5,8-9H2,1-3H3,(H,32,35)/t10-/m0/s1
SMILES: C[C@H]1CCCN1C(=O)c2c(sc(n2)C(=O)NCC(C)(C)O)c3ccc(c(c3Cl)Cl)C(C(F)(F)F)(C(F)(F)F)O
C[C@H]1CCCN1C(=O)c2c(sc(n2)C(=O)NCC(C)(C)O)c3ccc(c(c3Cl)Cl)C(C(F)(F)F)(C(F)(F)F)O
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
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