Structure of PDB 6u63 Chain D Binding Site BS01

Receptor Information

>6u63 Chain D (length=145) Species: 9606 (Homo sapiens)

DELYRQSLEIISRYLREQATGAKDTKSGATSRKALETLRRVGDGVQRNHE
TAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVA
KHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH

Ligand information

• Ligand ID: Q0D
• InChI: InChI=1S/C25H21NO4S2/c27-25(28)23-17-21(31-15-14-18-6-2-1-3-7-18)11-13-24(23)26-32(29,30)22-12-10-19-8-4-5-9-20(19)16-22/h1-13,16-17,26H,14-15H2,(H,27,28)
• InChIKey: NSEKHDVVZNMXDE-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)c3ccc4ccccc4c3
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)c3ccc4ccccc4c3
  ACDLabs 12.01: c1(cc(ccc1NS(c3cc2ccccc2cc3)(=O)=O)SCCc4ccccc4)C(O)=O
• Formula: C25 H21 N O4 S2
• Name: 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid
• ChEMBL: CHEMBL4457901
• PDB chain: 6u63 Chain D Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6u63 Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
• Resolution: 2.75 Å
• Binding residue (original residue number in PDB): M231 L235 M250 V253 F254 T266 L267 F270
• Binding residue (residue number reindexed from 1): M56 L60 M75 V78 F79 T91 L92 F95
• Annotation score: 1
• Binding affinity: BindingDB: Ki=220nM

Gene Ontology

Biological Process

• GO:0042981 regulation of apoptotic process

External links

• PDB: RCSB:6u63, PDBe:6u63, PDBj:6u63
• PDBsum: 6u63
• PubMed: 31971799
• UniProt: Q07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)