Structure of PDB 9bcg Chain A Binding Site BS03

Receptor Information

>9bcg Chain A (length=516) Species: 9606,83333

AKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQ
VAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRY
NGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMF
NLQEPYFTWPLIAADGGYAFKYENKYDIKDVGVDNAGAKAGLTFLVDLIK
NKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTF
KGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLG
AVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINA
ASGRQTVDEALKDAQTGSELYRQSLEIISRYLREQATGAADTAPMGASGA
TSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVF
SDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRD
WLVKQRGWDGFVEFFH

Ligand information

• Ligand ID: A1ALT
• InChI: InChI=1S/C41H43Cl2N5O6/c1-20-15-25(16-21(2)35(20)43)54-14-10-11-26-27-12-13-29(42)34(33-23(4)44-46(7)24(33)5)37(27)48-22(3)19-47(40(49)38(26)48)30-18-32(52-8)39(53-9)28-17-31(41(50)51)45(6)36(28)30/h12-13,15-18,22H,10-11,14,19H2,1-9H3,(H,50,51)/t22-/m1/s1
• InChIKey: SWDOUSXHOCDXNI-JOCHJYFZSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(CC4C)c5cc(c(c6c5n(c(c6)C(=O)O)C)OC)OC)c7c(nn(c7C)C)C)Cl
  CACTVS 3.385: COc1cc(N2C[CH](C)n3c(C2=O)c(CCCOc4cc(C)c(Cl)c(C)c4)c5ccc(Cl)c(c35)c6c(C)nn(C)c6C)c7n(C)c(cc7c1OC)C(O)=O
  OpenEye OEToolkits 2.0.7: Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(C[C@H]4C)c5cc(c(c6c5n(c(c6)C(=O)O)C)OC)OC)c7c(nn(c7C)C)C)Cl
  ACDLabs 12.01: Cc1nn(C)c(C)c1c1c(Cl)ccc2c1n1C(C)CN(c3cc(OC)c(OC)c4cc(C(=O)O)n(C)c43)C(=O)c1c2CCCOc1cc(C)c(Cl)c(C)c1
  CACTVS 3.385: COc1cc(N2C[C@@H](C)n3c(C2=O)c(CCCOc4cc(C)c(Cl)c(C)c4)c5ccc(Cl)c(c35)c6c(C)nn(C)c6C)c7n(C)c(cc7c1OC)C(O)=O
• Formula: C41 H43 Cl2 N5 O6
• Name: 7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-4,5-dimethoxy-1-methyl-1H-indole-2-carboxylic acid
• PDB chain: 9bcg Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9bcg Discovery of a Myeloid Cell Leukemia 1 (Mcl-1) Inhibitor that Demonstrates Potent in Vivo Activities in Mouse Models of Hematological and Solid Tumors
• Resolution: 1.898 Å
• Binding residue (original residue number in PDB): A227 F228 M231 M250 V253 F254 G257 V258 N260 R263 T266 L267 F270 I294
• Binding residue (residue number reindexed from 1): A423 F424 M427 M446 V449 F450 G453 V454 N456 R459 T462 L463 F466 I490
• Annotation score: 1

External links

• PDB: RCSB:9bcg, PDBe:9bcg, PDBj:9bcg
• PDBsum: 9bcg
• PubMed: 39102508
• UniProt: P0AEX9|MALE_ECOLI Maltose/maltodextrin-binding periplasmic protein (Gene Name=malE);
  Q07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)