Structure of PDB 6udy Chain A Binding Site BS01

Receptor Information
>6udy Chain A (length=151) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGV
QRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISF
GAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH
V
Ligand information
Ligand IDQ54
InChIInChI=1S/C24H26ClNO3/c25-19-7-8-20-17(11-19)5-2-10-24(20)14-26(13-16-3-1-4-16)21-12-18(23(27)28)6-9-22(21)29-15-24/h6-9,11-12,16H,1-5,10,13-15H2,(H,27,28)/t24-/m0/s1
InChIKeyUZONKUOJBLOPMC-DEOSSOPVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc2OC[C]3(CCCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)O)N(C[C@@]3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC5
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)O)N(CC3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC5
CACTVS 3.385OC(=O)c1ccc2OC[C@]3(CCCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1
ACDLabs 12.01c5c(Cl)cc4CCCC2(COc1ccc(cc1N(C2)CC3CCC3)C(O)=O)c4c5
FormulaC24 H26 Cl N O3
Name(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalene]-7-carboxylic acid
ChEMBLCHEMBL4515030
DrugBank
ZINC
PDB chain6udy 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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PDB6udy Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F228 V249 M250 V253 R263 T266 L267 F270
Binding residue
(residue number reindexed from 1)		F58 V79 M80 V83 R93 T96 L97 F100
Annotation score1
Binding affinityMOAD: ic50=27nM
PDBbind-CN: -logKd/Ki=7.57,IC50=27nM
BindingDB: IC50=27nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6udy, PDBe:6udy, PDBj:6udy
PDBsum6udy
PubMed31736296
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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