Structure of PDB 6u63 Chain C Binding Site BS01

Receptor Information
>6u63 Chain C (length=138) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDELYRQSLEIISRYLREQATGAGATSRKALETLRRVGDGVQRNHETAFQ
GMLRKLDIDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTIN
QESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH
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 C Residue 500 [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 V253 R263 F270
Binding residue
(residue number reindexed from 1)		M52 V71 R81 F88
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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