Structure of PDB 5fc4 Chain A Binding Site BS01

Receptor Information

>5fc4 Chain A (length=140) Species: 9606 (Homo sapiens)

GDELYRQSLEIISRYLREQATAGATSRKALETLRRVGDGVQRNHETAFQG
MLRKLDIANEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKT
INQESCIAPLAESITDVLVRTKRDWLVAQRGWDGFVEFFH

Ligand information

• Ligand ID: 5WL
• InChI: InChI=1S/C23H21ClN2O4S/c1-31(28,29)26-23(27)22-19(18-12-11-16(24)14-20(18)25-22)9-5-13-30-21-10-4-7-15-6-2-3-8-17(15)21/h2-4,6-8,10-12,14,25H,5,9,13H2,1H3,(H,26,27)
• InChIKey: UTSWEVNFLYKBLS-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.4: CS(=O)(=O)NC(=O)c1c(c2ccc(cc2[nH]1)Cl)CCCOc3cccc4c3cccc4
  CACTVS 3.385: C[S](=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc3cccc4ccccc34
• Formula: C23 H21 Cl N2 O4 S
• Name: 6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide
• ChEMBL: CHEMBL3785892
• ZINC: ZINC000222689081
• PDB chain: 5fc4 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5fc4 Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): A227 F228 M231 V249 M250 V253 G262 R263 T266 L267 F270
• Binding residue (residue number reindexed from 1): A47 F48 M51 V69 M70 V73 G82 R83 T86 L87 F90
• Annotation score: 1
• Binding affinity: MOAD: Ki=231nM
  BindingDB: IC50=200nM,Ki=231nM

Gene Ontology

Biological Process

• GO:0042981 regulation of apoptotic process

External links

• PDB: RCSB:5fc4, PDBe:5fc4, PDBj:5fc4
• PDBsum: 5fc4
• PubMed: 26878343
• UniProt: Q07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)