Structure of PDB 6fs0 Chain A Binding Site BS01

Receptor Information
>6fs0 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]
GPLGSEDDLYRQSLEIISRYLREQATGSKDSKPLGEAGAAGRRALETLRR
VGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIV
TLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGF
VEFFHV
Ligand information
Ligand IDE4W
InChIInChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43)
InChIKeyKBQCEQAXHPIRTF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c-2c(nn1C)CSCc3cc(n(n3)C)CSc4cc5ccccc5c(c4)OCCCc6c7ccc(c2c7n(c6C(=O)O)C)Cl
CACTVS 3.385Cn1nc2CSCc3cc(CSc4cc(OCCCc5c6ccc(Cl)c(c6n(C)c5C(O)=O)c2c1C)c7ccccc7c4)n(C)n3
FormulaC35 H34 Cl N5 O3 S2
NameAZD5991
ChEMBLCHEMBL4297482
DrugBankDB14792
ZINC
PDB chain6fs0 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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PDB6fs0 Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		A227 M231 L235 V249 V253 R263 T266 L267 F270 G271 I294
Binding residue
(residue number reindexed from 1)		A62 M66 L70 V84 V88 R98 T101 L102 F105 G106 I129
Annotation score1
Binding affinityMOAD: Kd=0.00017uM
PDBbind-CN: -logKd/Ki=9.77,Kd=0.00017uM
BindingDB: IC50=<3.00nM,Ki=0.200000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6fs0, PDBe:6fs0, PDBj:6fs0
PDBsum6fs0
PubMed30559424
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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