Structure of PDB 6u65 Chain C Binding Site BS01

Receptor Information
>6u65 Chain C (length=153) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDG
VQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLIS
FGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFF
HVE
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 C 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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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)		M231 L235 M250 R263 T266 L267 F270
Binding residue
(residue number reindexed from 1)		M62 L66 M81 R94 T97 L98 F101
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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