Structure of PDB 6oqn Chain A Binding Site BS01

Receptor Information
>6oqn 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 IDN0P
InChIInChI=1S/C26H31ClN2O5S/c27-21-6-7-22-19(15-21)9-10-26(22)17-29-11-3-1-2-4-12-33-13-14-35(31,32)28-25(30)20-5-8-24(34-18-26)23(29)16-20/h5-8,15-16H,1-4,9-14,17-18H2,(H,28,30)/t26-/m0/s1
InChIKeyQBWGEQPNKKSGAL-SANMLTNESA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc2c(CC[C]23COc4ccc5cc4[N](CCCCCCOCC[S](=O)(=O)NC5=O)C3)c1
ACDLabs 12.01c5c(Cl)cc4CCC2(COc1ccc3cc1N(C2)CCCCCCOCCS(=O)(NC3=O)=O)c4c5
OpenEye OEToolkits 2.0.7c1cc2c3cc1C(=O)NS(=O)(=O)CCOCCCCCCN3CC4(CCc5c4ccc(c5)Cl)CO2
OpenEye OEToolkits 2.0.7c1cc2c3cc1C(=O)NS(=O)(=O)CCOCCCCCCN3C[C@@]4(CCc5c4ccc(c5)Cl)CO2
CACTVS 3.385Clc1ccc2c(CC[C@]23COc4ccc5cc4[N@](CCCCCCOCC[S](=O)(=O)NC5=O)C3)c1
FormulaC26 H31 Cl N2 O5 S
Name(4S)-5'-chloro-2',3',7,8,9,10,11,12-octahydro-3H,5H,14H-spiro[1,19-etheno-16lambda~6~-[1,4]oxazepino[3,4-i][1,4,5,10]oxathiadiazacyclohexadecine-4,1'-indene]-16,16,18(15H,17H)-trione
ChEMBLCHEMBL5193416
DrugBank
ZINC
PDB chain6oqn 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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PDB6oqn AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		M250 V253 R263 T266 L267 F270
Binding residue
(residue number reindexed from 1)		M80 V83 R93 T96 L97 F100
Annotation score1
Binding affinityMOAD: ic50=0.01uM
PDBbind-CN: -logKd/Ki=8.00,IC50=0.01uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6oqn, PDBe:6oqn, PDBj:6oqn
PDBsum6oqn
PubMed30254093
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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