2025-08-09_00000421
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ligand
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9NCV
Crystal Structure of WDR5 in complex with Triazole-Based Inhibitors;
X-ray diffraction 1.58Å
Protein #1
424 residues (70% resolved)
Raw Sequence ...
MGSSHHHHHHGSSMSDSEVNQEAKPEVKPEVKPETHINLKVSDGSSEIFFKIKKTTPLRRLMEAFAKRQGKEMDSLRFLYDGIRIQADQTPEDLDMEDNDIIEAHREQIGGSATQSKPTPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
Canonical Sequence ...
MGSSHHHHHHGSSMSDSEVNQEAKPEVKPEVKPETHINLKVSDGSSEIFFKIKKTTPLRRLMEAFAKRQGKEMDSLRFLYDGIRIQADQTPEDLDMEDNDIIEAHREQIGGSATQSKPTPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
Non polymer #2
A1BW8
InChI=1S/C29H27F4N7/c1-4-39-16-24(28(36-39)29(31,32)33)22-12-20(14-38-10-9-34-18(38)3)13-23-21(22)6-8-26-27(23)35-37-40(26)15-19-5-7-25(30)17(2)11-19/h5,7,9-13,16H,4,6,8,14-15H2,1-3H3
InChI=1S/C29H27F4N7/c1-4-39-16-24(28(36-39)29(31,32)33)22-12-20(14-38-10-9-34-18(38)3)13-23-21(22)6-8-26-27(23)35-37-40(26)15-19-5-7-25(30)17(2)11-19/h5,7,9-13,16H,4,6,8,14-15H2,1-3H3
SMILES: CCn1cc(c(n1)C(F)(F)F)c2cc(cc-3c2CCc4c3nnn4Cc5ccc(c(c5)C)F)Cn6ccnc6C
CCn1cc(c(n1)C(F)(F)F)c2cc(cc-3c2CCc4c3nnn4Cc5ccc(c(c5)C)F)Cn6ccnc6C
Biounit #1
monomer
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Biounit #2
monomer
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Biounit #3
monomer
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Biounit #4
monomer
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