2025-02-22_00000329|medium|8ZPL

Cryo-EM strucutre of CXCR4 complexed with antagonist HF51116; Electron microscopy 3.01Å
Protein #1 169 residues (69% resolved)

MLLVNQSHQGFNKEHTSKMVSAIVLYVLLAAAAHSAFAMAQVQLQESGGGLVQAGESLRLSCAASGTIFRLYDMGWYRRVSGNQRELVASITSGGSTKYGDSVKGRFTISRDNAKNTVYLQMSSLKPEDTAVYYCNAEYRTGIWEELLDGWGQGTQVTVSSHHHHHHHH

MLLVNQSHQGFNKEHTSKMVSAIVLYVLLAAAAHSAFAMAQVQLQESGGGLVQAGESLRLSCAASGTIFRLYDMGWYRRVSGNQRELVASITSGGSTKYGDSVKGRFTISRDNAKNTVYLQMSSLKPEDTAVYYCNAEYRTGIWEELLDGWGQGTQVTVSSHHHHHHHH
Protein #2 486 residues (58% resolved)

MKTIIALSYIFCLVFADYKDDDDKGSADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLLVPRGSMEGISIYTSDNYTEEMGSGDYDSMKEPCFREENANFNKIFLPTIYSIIFLTGIVGNGLVILVMGYQKKLRSMTDKYRLHLSVADLLFVITLPFWAVDAVANWYFGNFLCKAVHVIYTVNLYSSVWILAFISLDRYLAIVHATNSQRPRKLLAEKVVYVGVWIPALLLTIPDFIFANVSEADDRYICDRFYPNDLWVVVFQFQHIMVGLILPGIVILSCYCIIISRLKSVRLLSGSREKDRNLRRITRPTVILILAFFACWLPYYIGISIDSFILLEIIKQGCEFENTVHKWISITEALAFFHCCLNPILYAFLGAKFKTSAQHALTSGRPLEVLFQGPHHHHHHHHHH

MKTIIALSYIFCLVFADYKDDDDKGSADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLLVPRGSMEGISIYTSDNYTEEMGSGDYDSMKEPCFREENANFNKIFLPTIYSIIFLTGIVGNGLVILVMGYQKKLRSMTDKYRLHLSVADLLFVITLPFWAVDAVANWYFGNFLCKAVHVIYTVNLYSSVWILAFISLDRYLAIVHATNSQRPRKLLAEKVVYVGVWIPALLLTIPDFIFANVSEADDRYICDRFYPNDLWVVVFQFQHIMVGLILPGIVILSCYCIIISRLKSVRLLSGSREKDRNLRRITRPTVILILAFFACWLPYYIGISIDSFILLEIIKQGCEFENTVHKWISITEALAFFHCCLNPILYAFLGAKFKTSAQHALTSGRPLEVLFQGPHHHHHHHHHH
Non polymer #3 A1D8K

InChI=1S/C29H46N8O/c30-29(31)35-18-6-11-27(36-22-26-10-4-5-17-34-26)28(38)37-21-24-14-12-23(13-15-24)20-32-16-7-19-33-25-8-2-1-3-9-25/h4-5,10,12-15,17,25,27,32-33,36H,1-3,6-9,11,16,18-22H2,(H,37,38)(H4,30,31,35)/t27-/m0/s1

c1ccnc(c1)CN[C@@H](CCCN=C(N)N)C(=O)NCc2ccc(cc2)CNCCCNC3CCCCC3
Non polymer #4 CLR

InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
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Reference