Structure of PDB 6udi Chain A Binding Site BS01

Receptor Information
>6udi Chain A (length=155) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQ
RNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFG
AFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
EDLEG
Ligand information
Ligand IDQ4S
InChIInChI=1S/C36H47ClN4O7S/c1-39(2)49(45,46)38-34(43)36(44)20-33(42)40(3)17-6-5-9-31(47-4)28-13-10-25(28)21-41-22-35(23-48-32-15-11-26(36)19-30(32)41)16-7-8-24-18-27(37)12-14-29(24)35/h5,9,11-12,14-15,18-19,25,28,31,44H,6-8,10,13,16-17,20-23H2,1-4H3,(H,38,43)/b9-5+/t25-,28+,31-,35-,36+/m0/s1
InChIKeyODNXKGMGHYJKEY-FZXJUDQJSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1C3(c2c(CC1)cc(cc2)Cl)CN5c4c(OC3)ccc(c4)C(CC(N(CCC=CC(C6C(C5)CC6)OC)C)=O)(C(NS(=O)(N(C)C)=O)=O)O
OpenEye OEToolkits 2.0.7CN1CCC=CC(C2CCC2CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(CC1=O)(C(=O)NS(=O)(=O)N(C)C)O)OC
CACTVS 3.385CO[C@H]1\C=C\CCN(C)C(=O)C[C@](O)(C(=O)N[S](=O)(=O)N(C)C)c2ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C[C@@H]6CC[C@@H]16)c3c2
OpenEye OEToolkits 2.0.7CN1CC/C=C/[C@@H]([C@@H]2CC[C@H]2CN3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)[C@](CC1=O)(C(=O)NS(=O)(=O)N(C)C)O)OC
CACTVS 3.385CO[CH]1C=CCCN(C)C(=O)C[C](O)(C(=O)N[S](=O)(=O)N(C)C)c2ccc3OC[C]4(CCCc5cc(Cl)ccc45)CN(C[CH]6CC[CH]16)c3c2
FormulaC36 H47 Cl N4 O7 S
Name(4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide
ChEMBLCHEMBL4528051
DrugBank
ZINC
PDB chain6udi 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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PDB6udi Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		H224 A227 F228 V249 M250 V253 R263 T266 L267 F270 I294
Binding residue
(residue number reindexed from 1)		H53 A56 F57 V78 M79 V82 R92 T95 L96 F99 I123
Annotation score1
Binding affinityMOAD: ic50=0.3nM
PDBbind-CN: -logKd/Ki=10.00,Ki=0.10nM
BindingDB: IC50=0.300000nM,Ki=0.100000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6udi, PDBe:6udi, PDBj:6udi
PDBsum6udi
PubMed31736296
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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