2025-08-09_00000422
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ligand
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9NCW
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
A1BW9
InChI=1S/C31H31FN6O2/c1-19-11-22(32)5-6-25(19)27-14-21(17-37-10-9-36(2)31(37)33)15-28-26(27)7-8-29-30(28)34-35-38(29)18-20-12-23(39-3)16-24(13-20)40-4/h5-6,9-16,33H,7-8,17-18H2,1-4H3/b33-31+
InChI=1S/C31H31FN6O2/c1-19-11-22(32)5-6-25(19)27-14-21(17-37-10-9-36(2)31(37)33)15-28-26(27)7-8-29-30(28)34-35-38(29)18-20-12-23(39-3)16-24(13-20)40-4/h5-6,9-16,33H,7-8,17-18H2,1-4H3/b33-31+
SMILES: [H]/N=C/1\N(C=CN1Cc2cc(c3c(c2)-c4c(n(nn4)Cc5cc(cc(c5)OC)OC)CC3)c6ccc(cc6C)F)C
[H]/N=C/1\N(C=CN1Cc2cc(c3c(c2)-c4c(n(nn4)Cc5cc(cc(c5)OC)OC)CC3)c6ccc(cc6C)F)C
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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Model
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