Structure of PDB 6u65 Chain B Binding Site BS01

Receptor Information
>6u65 Chain B (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 IDQ0A
InChIInChI=1S/C26H28FN3O4S2/c27-22-8-6-21(7-9-22)19-29-13-15-30(16-14-29)36(33,34)28-25-11-10-23(18-24(25)26(31)32)35-17-12-20-4-2-1-3-5-20/h1-11,18,28H,12-17,19H2,(H,31,32)
InChIKeyWLQPDKMUGJLFLQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3CCN(CC3)Cc4ccc(F)cc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)N3CCN(CC3)Cc4ccc(cc4)F
ACDLabs 12.01c4(c(NS(=O)(N2CCN(Cc1ccc(cc1)F)CC2)=O)ccc(SCCc3ccccc3)c4)C(O)=O
FormulaC26 H28 F N3 O4 S2
Name2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid
ChEMBLCHEMBL4440719
DrugBank
ZINC
PDB chain6u65 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6u65 Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		A227 G230 M231
Binding residue
(residue number reindexed from 1)		A56 G59 M60
Annotation score1
Binding affinityMOAD: Ki=0.77uM
BindingDB: Ki=770nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6u65, PDBe:6u65, PDBj:6u65
PDBsum6u65
PubMed31971799
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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