Structure of PDB 6u6f Chain B Binding Site BS01

Receptor Information
>6u6f Chain B (length=154) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVG
DGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTL
ISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVE
FFHV
Ligand information
Ligand IDPZY
InChIInChI=1S/C30H37N3O4S2/c1-30(2,3)25-11-9-24(10-12-25)22-32-16-18-33(19-17-32)39(36,37)31-28-14-13-26(21-27(28)29(34)35)38-20-15-23-7-5-4-6-8-23/h4-14,21,31H,15-20,22H2,1-3H3,(H,34,35)
InChIKeyWIWNZUYJVZDDEH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)CN2CCN(CC2)S(=O)(=O)Nc3ccc(cc3C(=O)O)SCCc4ccccc4
CACTVS 3.385CC(C)(C)c1ccc(CN2CCN(CC2)[S](=O)(=O)Nc3ccc(SCCc4ccccc4)cc3C(O)=O)cc1
ACDLabs 12.01N(c1ccc(cc1C(O)=O)SCCc2ccccc2)S(N4CCN(Cc3ccc(cc3)C(C)(C)C)CC4)(=O)=O
FormulaC30 H37 N3 O4 S2
Name2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid
ChEMBLCHEMBL4576854
DrugBank
ZINC
PDB chain6u6f 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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PDB6u6f Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		M231 L246 S247 M250 V253 R263 T266 L267 F270
Binding residue
(residue number reindexed from 1)		M64 L79 S80 M83 V86 R96 T99 L100 F103
Annotation score1
Binding affinityBindingDB: Ki=94nM,Kd=670nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6u6f, PDBe:6u6f, PDBj:6u6f
PDBsum6u6f
PubMed31971799
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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