Structure of PDB 6oqd Chain A Binding Site BS01

Receptor Information
>6oqd 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 IDN0M
InChIInChI=1S/C31H39ClN2O5S/c1-20-5-2-3-7-28(35)25-11-8-23(25)17-34-18-31(14-4-6-21-15-24(32)10-12-26(21)31)19-39-29-13-9-22(16-27(29)34)30(36)33-40(20,37)38/h9-10,12-13,15-16,20,23,25,28,35H,2-8,11,14,17-19H2,1H3,(H,33,36)/t20-,23+,25-,28+,31+/m1/s1
InChIKeyBNATWTSFOSDXBZ-CQYHMPFISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1CCCC[C@@H]([C@@H]2CC[C@H]2C[N@@]3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS1(=O)=O)O
CACTVS 3.385C[CH]1CCCC[CH](O)[CH]2CC[CH]2C[N]3C[C]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N[S]1(=O)=O
ACDLabs 12.01C2CCc1c(ccc(c1)Cl)C23CN5c4c(OC3)ccc(c4)C(NS(C(CCCCC(C6C(C5)CC6)O)C)(=O)=O)=O
OpenEye OEToolkits 2.0.7CC1CCCCC(C2CCC2CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS1(=O)=O)O
CACTVS 3.385C[C@@H]1CCCC[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
FormulaC31 H39 Cl N2 O5 S
Name(4S,7aR,9aR,10S,15R)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,11,12,13,14,15-dodecahydro-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
ChEMBLCHEMBL4465718
DrugBank
ZINC
PDB chain6oqd 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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PDB6oqd AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Resolution1.48 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: Ki=0.00014uM
PDBbind-CN: -logKd/Ki=9.85,Ki=0.14nM
BindingDB: Ki=0.140000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6oqd, PDBe:6oqd, PDBj:6oqd
PDBsum6oqd
PubMed30254093
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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