Structure of PDB 6u63 Chain B Binding Site BS01

Receptor Information
>6u63 Chain B (length=141) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DELYRQSLEIISRYLREQATGSGATSRKALETLRRVGDGVQRNHETAFQG
MLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKT
INQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
Ligand information
Ligand IDQ0D
InChIInChI=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)
InChIKeyNSEKHDVVZNMXDE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)c3ccc4ccccc4c3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)c3ccc4ccccc4c3
ACDLabs 12.01c1(cc(ccc1NS(c3cc2ccccc2cc3)(=O)=O)SCCc4ccccc4)C(O)=O
FormulaC25 H21 N O4 S2
Name2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid
ChEMBLCHEMBL4457901
DrugBank
ZINC
PDB chain6u63 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6u63 Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		M231 L235 V253 F254 R263 T266 L267
Binding residue
(residue number reindexed from 1)		M51 L55 V73 F74 R83 T86 L87
Annotation score1
Binding affinityBindingDB: Ki=220nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6u63, PDBe:6u63, PDBj:6u63
PDBsum6u63
PubMed31971799
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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