Structure of PDB 6udu Chain A Binding Site BS01

Receptor Information
>6udu Chain A (length=156) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGV
QRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISF
GAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH
VEDLEG
Ligand information
Ligand IDQ4Y
InChIInChI=1S/C30H35ClN2O5/c1-32-14-5-3-2-4-6-15-33-19-29(13-7-8-21-16-23(31)10-11-24(21)29)20-38-26-12-9-22(17-25(26)33)30(37,28(35)36)18-27(32)34/h3,5,9-12,16-17,37H,2,4,6-8,13-15,18-20H2,1H3,(H,35,36)/b5-3+/t29-,30+/m0/s1
InChIKeyYDILMFFNALPZSF-FHJBEINISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C/C=C/CCCC[N@@]2C[C@@]3(CCCc4cc(Cl)ccc34)COc5ccc(cc25)[C@](O)(CC1=O)C(O)=O
OpenEye OEToolkits 2.0.7CN1CC=CCCCCN2CC3(CCCc4c3ccc(c4)Cl)COc5c2cc(cc5)C(CC1=O)(C(=O)O)O
CACTVS 3.385CN1CC=CCCCC[N]2C[C]3(CCCc4cc(Cl)ccc34)COc5ccc(cc25)[C](O)(CC1=O)C(O)=O
OpenEye OEToolkits 2.0.7CN1C/C=C/CCCC[N@@]2C[C@@]3(CCCc4c3ccc(c4)Cl)COc5c2cc(cc5)[C@](CC1=O)(C(=O)O)O
ACDLabs 12.01C2CCc1c(ccc(c1)Cl)C23CN5c4c(OC3)ccc(c4)C(CC(N(CC=CCCCC5)C)=O)(C(O)=O)O
FormulaC30 H35 Cl N2 O5
Name(4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid
ChEMBLCHEMBL4561691
DrugBank
ZINC
PDB chain6udu 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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PDB6udu Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H224 A227 V249 M250 V253 R263 T266 L267 F270 I294
Binding residue
(residue number reindexed from 1)		H54 A57 V79 M80 V83 R93 T96 L97 F100 I124
Annotation score1
Binding affinityMOAD: ic50=1.7nM
PDBbind-CN: -logKd/Ki=9.30,Ki=0.5nM
BindingDB: IC50=1.7nM,Ki=0.500000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6udu, PDBe:6udu, PDBj:6udu
PDBsum6udu
PubMed31736296
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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