2025-07-19_00000218
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ligand
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9OK6
Crystal structure of TNF alpha in complex with compound 19;
X-ray diffraction 2.78Å
Protein #1
158 residues (91% resolved)
Raw Sequence ...
MVRSSSRTPSDKPVAHVVANPQAEGQLQWLNRRANALLANGVELRDNQLVVPSEGLYLIYSQVLFKGQGCPSTHVLLTHTISRIAVSYQTKVNLLSAIKSPCQRETPEGAEAKPWYEPIYLGGVFQLEKGDRLSAEINRPDYLDFAESGQVYFGIIAL
Canonical Sequence ...
MVRSSSRTPSDKPVAHVVANPQAEGQLQWLNRRANALLANGVELRDNQLVVPSEGLYLIYSQVLFKGQGCPSTHVLLTHTISRIAVSYQTKVNLLSAIKSPCQRETPEGAEAKPWYEPIYLGGVFQLEKGDRLSAEINRPDYLDFAESGQVYFGIIAL
Non polymer #2
A1CCE
InChI=1S/C26H25N9O/c36-26-29-11-18-13-33(7-8-34(18)26)25-27-9-17(10-28-25)20-5-6-21-24(31-20)35-22-14-32(15-23(35)30-21)12-16-3-1-2-4-19(16)22/h1-6,9-10,18,22H,7-8,11-15H2,(H,29,36)/t18-,22-/m1/s1
InChI=1S/C26H25N9O/c36-26-29-11-18-13-33(7-8-34(18)26)25-27-9-17(10-28-25)20-5-6-21-24(31-20)35-22-14-32(15-23(35)30-21)12-16-3-1-2-4-19(16)22/h1-6,9-10,18,22H,7-8,11-15H2,(H,29,36)/t18-,22-/m1/s1
SMILES: c1ccc2c(c1)C[N@]3Cc4nc5ccc(nc5n4[C@@H]2C3)c6cnc(nc6)N7CCN8[C@@H](C7)CNC8=O
c1ccc2c(c1)C[N@]3Cc4nc5ccc(nc5n4[C@@H]2C3)c6cnc(nc6)N7CCN8[C@@H](C7)CNC8=O
Biounit #1
homo-trimer
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Biounit #2
homo-trimer
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Model
Reference
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