Structure of PDB 4oq6 Chain A Binding Site BS01

Receptor Information
>4oq6 Chain A (length=141) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLYRQSLEIISRYLREQATGAKSGATSRKALETLRRVGDGVQRNHETAFQ
GMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLK
TINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH
Ligand information
Ligand ID2UV
InChIInChI=1S/C16H16O3/c1-2-3-11-4-6-12(7-5-11)13-8-9-15(17)14(10-13)16(18)19/h4-10,17H,2-3H2,1H3,(H,18,19)
InChIKeyUJKHDAKYKWKQAC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1cc(ccc1O)c2ccc(cc2)CCC
OpenEye OEToolkits 1.7.6CCCc1ccc(cc1)c2ccc(c(c2)C(=O)O)O
CACTVS 3.385CCCc1ccc(cc1)c2ccc(O)c(c2)C(O)=O
FormulaC16 H16 O3
Name4-hydroxy-4'-propylbiphenyl-3-carboxylic acid
ChEMBLCHEMBL3126318
DrugBank
ZINC
PDB chain4oq6 Chain A 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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PDB4oq6 Fragment-based discovery of potent inhibitors of the anti-apoptotic MCL-1 protein.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		M231 M250 F254 R263 T266 L267
Binding residue
(residue number reindexed from 1)		M52 M71 F75 R84 T87 L88
Annotation score1
Binding affinityMOAD: ic50=3.3uM
PDBbind-CN: -logKd/Ki=5.48,IC50=3.3uM
BindingDB: IC50=3300nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:4oq6, PDBe:4oq6, PDBj:4oq6
PDBsum4oq6
PubMed24582986
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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