Structure of PDB 6u67 Chain A Binding Site BS02

Receptor Information
>6u67 Chain A (length=150) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQ
RNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFG
AFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
Ligand information
Ligand IDQ01
InChIInChI=1S/C30H36N4O5S2/c1-30(2,3)22-9-11-24(12-10-22)33-16-18-34(19-17-33)41(38,39)32-27-14-13-25(21-26(27)29(36)37)40-20-15-28(35)31-23-7-5-4-6-8-23/h4-14,21,32H,15-20H2,1-3H3,(H,31,35)(H,36,37)
InChIKeySTJXGZZMVAELRV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)N2CCN(CC2)S(=O)(=O)Nc3ccc(cc3C(=O)O)SCCC(=O)Nc4ccccc4
CACTVS 3.385CC(C)(C)c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)Nc3ccc(SCCC(=O)Nc4ccccc4)cc3C(O)=O
ACDLabs 12.01c1(ccccc1)NC(CCSc4cc(C(O)=O)c(NS(=O)(=O)N3CCN(c2ccc(C(C)(C)C)cc2)CC3)cc4)=O
FormulaC30 H36 N4 O5 S2
Name2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid
ChEMBLCHEMBL4525910
DrugBank
ZINC
PDB chain6u67 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6u67 Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		H224 G262 T266 F319
Binding residue
(residue number reindexed from 1)		H53 G91 T95 F148
Annotation score1
Binding affinityMOAD: Ki=0.95uM
BindingDB: Ki=950nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6u67, PDBe:6u67, PDBj:6u67
PDBsum6u67
PubMed31971799
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

[Back to BioLiP]