2024-02-03_00000231|ligand|8TTZ

Crystal structure of monkey TLR7 ectodomain with compound 20; X-ray diffraction 3.14Å

Protein #1 817 residues (94% resolved)

Raw Sequence ...

RSPWARWFPKTLPCDVTLDVSKNHVIVDCTDKHLTEIPGGIPTNTTNLTLTINHIPDISPASFHRLVHLVEIDFRCNCVPIRLGSKSNMCPRRLQIKPRSFSGLTYLKSLYLDGNQLLEIPQGLPPSLQLLSLEANNIFSIRKEQLTELANIEILYLGQNCYYRNPCYVSYSIEKDAFLNLTKLKVLSLKDNNVTTVPTVLPSTLTELYLYNNMIAEIQEDDFNNLNQLQILDLSGNCPRCYNAPFPCTPCKNNSPLQIPVNAFDALTELKVLRLHSNSLQHVPPRWFKNINNLQELDLSQNFLAKEIGDAKFLHFLPNLIQLDLSFNFELQVYRASMNLSQAFSSLKSLKILRIRGYVFKELKSFQLSPLHNLQNLEVLDLGTNFIKIANLSMFKQFKRLKVIDLSVNKISPSGDSSEVGFCSNARTSVESYEPQVLEQLYYFRYDKYARSCRFKNKEASFTSVQESCYKYGQTLDLSKNSIFFIKSSDFQHLSFLKCLNLSGNLISQTLNGSEFQPLAELRYLDFSNNRLDLLHSTAFEELRKLEVLDISSNSHYFQSEGITHMLNFTKNLKVLQKLMMNDNDISSSTSRTMESESLRTLEFRGNHLDVLWRDGDNRYLQLFKNLLKLEELDISKNSLSFLPSGVFDGMPPNLKNLSLAKNGLKSFIWEKLRYLKNLETLDLSHNQLTTVPERLSNCSRSLKNLILKNNQIRSLTKYFLQDAFQLRYLDLSSNKIQMIQKTSFPENVLNNLKMLLLHHNRFLCTCDAVWFVWWVQHTEVTIPYLATDVTCVGPGAHKGQSVISLDLYTCELDLTN

Canonical Sequence ...

Non polymer #2 NAG

InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1

SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O

Non polymer #3 QCX

InChI=1S/C25H37N7O3/c1-3-4-20(7-10-33)29-24-23-21(30-25(26)31-24)15-28-32(23)16-18-6-5-17(13-22(18)34-2)14-27-19-8-11-35-12-9-19/h5-6,13,15,19-20,27,33H,3-4,7-12,14,16H2,1-2H3,(H3,26,29,30,31)/t20-/m0/s1

InChI=1S/C25H37N7O3/c1-3-4-20(7-10-33)29-24-23-21(30-25(26)31-24)15-28-32(23)16-18-6-5-17(13-22(18)34-2)14-27-19-8-11-35-12-9-19/h5-6,13,15,19-20,27,33H,3-4,7-12,14,16H2,1-2H3,(H3,26,29,30,31)/t20-/m0/s1

SMILES: CCC[C@@H](CCO)Nc1c2c(cnn2Cc3ccc(cc3OC)CNC4CCOCC4)nc(n1)N

CCC[C@@H](CCO)Nc1c2c(cnn2Cc3ccc(cc3OC)CNC4CCOCC4)nc(n1)N

Biounit #1 hetero-2-3-mer

Reference