Structure of PDB 9bcg Chain A Binding Site BS01

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: GLC
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
• InChIKey: WQZGKKKJIJFFOK-DVKNGEFBSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-glucopyranose;
  alpha-D-glucose;
  D-glucose;
  glucose
• ChEMBL: CHEMBL423707
• ZINC: ZINC000003861213
• PDB chain: 9bcg Chain B Residue 1

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): D-182 K-181 E-85 E-43 Y-41 W34
• Binding residue (residue number reindexed from 1): D15 K16 E112 E154 Y156 W230
• Annotation score: 4

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)