Structure of PDB 6oqb Chain A Binding Site BS01

Receptor Information
>6oqb 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 IDN0J
InChIInChI=1S/C32H39ClN2O5S/c1-2-25-7-3-4-8-29(36)26-12-9-23(26)18-35-19-32(15-5-6-21-16-24(33)11-13-27(21)32)20-40-30-14-10-22(17-28(30)35)31(37)34-41(25,38)39/h4,8,10-11,13-14,16-17,23,25-26,29,36H,2-3,5-7,9,12,15,18-20H2,1H3,(H,34,37)/b8-4+/t23-,25+,26+,29-,32-/m0/s1
InChIKeyZZVVBMLGOHPTPZ-ZHYCUCQBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@@H]1CC\C=C\[C@H](O)[C@@H]2CC[C@H]2C[N@@]3C[C@@]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N[S]1(=O)=O
OpenEye OEToolkits 2.0.7CCC1CCC=CC(C2CCC2CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS1(=O)=O)O
CACTVS 3.385CC[CH]1CCC=C[CH](O)[CH]2CC[CH]2C[N]3C[C]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N[S]1(=O)=O
ACDLabs 12.01CCC6CCC=CC(O)C1CCC1CN4CC2(CCCc3c2ccc(c3)Cl)COc5c4cc(cc5)C(NS6(=O)=O)=O
OpenEye OEToolkits 2.0.7CC[C@@H]1CC/C=C/[C@@H]([C@@H]2CC[C@H]2C[N@@]3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS1(=O)=O)O
FormulaC32 H39 Cl N2 O5 S
Name(4S,7aR,9aR,10S,11E,15R)-6'-chloro-15-ethyl-10-hydroxy-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione
ChEMBLCHEMBL4560418
DrugBank
ZINC
PDB chain6oqb 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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PDB6oqb AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H224 A227 V249 M250 V253 F254 R263 T266 L267 F270 I294
Binding residue
(residue number reindexed from 1)		H53 A56 V78 M79 V82 F83 R92 T95 L96 F99 I123
Annotation score1
Binding affinityMOAD: Ki=0.00004uM
PDBbind-CN: -logKd/Ki=10.30,Ki=0.05nM
BindingDB: Ki=0.050000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6oqb, PDBe:6oqb, PDBj:6oqb
PDBsum6oqb
PubMed30254093
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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