2024-12-14_00000257|medium|8UGW

Computational design of highly signaling active membrane receptors through de novo solvent-mediated allosteric networks; X-ray diffraction 3.90Å
Protein #1 472 residues (82% resolved)

MKTIIALSYIFCLVFADYKDDDDGAPKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKNLSGGGGAMDIFEMLRIDEGAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSAAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSTIFSMLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMMGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIYLGLFLLCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAGSLVPR

MKTIIALSYIFCLVFADYKDDDDGAPKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKNLSGGGGAMDIFEMLRIDEGAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSAAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSTIFSMLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMMGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIYLGLFLLCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAGSLVPR
Non polymer #2 NGI

InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1

CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)NCCc4ccc(cc4)CCC(=O)O)O)O
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Reference