2025-10-04_00000248
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ligand
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9PQ7
MBP-Mcl1 in complex with ligand 21b;
X-ray diffraction 1.24Å
Protein #1
518 residues (100% resolved)
Raw Sequence ...
GKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTGSELYRQSLEIISRYLREQATGAADTAPMGASGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
Canonical Sequence ...
GKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTGSELYRQSLEIISRYLREQATGAADTAPMGASGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
Non polymer #2
A1CMG
InChI=1S/C40H43ClFN5O5S/c1-24-36-33-11-10-32(41)38(36)37-25(2)43-47(13-15-51-17-16-50-4)34(37)23-53-22-29-21-30(45(3)44-29)8-6-26-18-27-20-28(42)7-9-31(27)35(19-26)52-14-5-12-46(33)39(24)40(48)49/h7,9-11,18-21H,5-6,8,12-17,22-23H2,1-4H3,(H,48,49)
InChI=1S/C40H43ClFN5O5S/c1-24-36-33-11-10-32(41)38(36)37-25(2)43-47(13-15-51-17-16-50-4)34(37)23-53-22-29-21-30(45(3)44-29)8-6-26-18-27-20-28(42)7-9-31(27)35(19-26)52-14-5-12-46(33)39(24)40(48)49/h7,9-11,18-21H,5-6,8,12-17,22-23H2,1-4H3,(H,48,49)
SMILES: Cc1c2c3ccc(c2-c4c(nn(c4CSCc5cc(n(n5)C)CCc6cc7cc(ccc7c(c6)OCCCn3c1C(=O)O)F)CCOCCOC)C)Cl
Cc1c2c3ccc(c2-c4c(nn(c4CSCc5cc(n(n5)C)CCc6cc7cc(ccc7c(c6)OCCCn3c1C(=O)O)F)CCOCCOC)C)Cl
Non polymer #3
EDO
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
SMILES: C(CO)O
C(CO)O
Non polymer #4
FMT
InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
SMILES: C(=O)O
C(=O)O
Biounit #1
hetero-1-1-mer
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Model
Reference
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