Structure of PDB 6fs1 Chain B Binding Site BS01

Receptor Information
>6fs1 Chain B (length=150) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDLYRQSLEIISRYLREQATGSKDSKPLGEAGAAGRRALETLRRVGDGVQ
RNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFG
AFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
Ligand information
Ligand IDE4Q
InChIInChI=1S/C34H35N5O3S/c1-21-18-24(36-38(21)3)19-43-20-29-31(22(2)39(4)37-29)28-14-8-13-26-27(33(34(40)41)35-32(26)28)15-9-17-42-30-16-7-11-23-10-5-6-12-25(23)30/h5-8,10-14,16,18,35H,9,15,17,19-20H2,1-4H3,(H,40,41)
InChIKeyGMZVNHFKWDLAJN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1nc(CSCc2nn(C)c(C)c2c3cccc4c(CCCOc5cccc6ccccc56)c([nH]c34)C(O)=O)cc1C
OpenEye OEToolkits 2.0.6Cc1cc(nn1C)CSCc2c(c(n(n2)C)C)c3cccc4c3[nH]c(c4CCCOc5cccc6c5cccc6)C(=O)O
FormulaC34 H35 N5 O3 S
Name7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid
ChEMBLCHEMBL4443085
DrugBank
ZINC
PDB chain6fs1 Chain B Residue 403 [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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PDB6fs1 Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		F228 M231 V249 M250 V253 R263 T266 L267 F270 G271
Binding residue
(residue number reindexed from 1)		F57 M60 V78 M79 V82 R92 T95 L96 F99 G100
Annotation score1
Binding affinityMOAD: Kd=0.098uM
BindingDB: Ki=42nM,IC50=42nM,Kd=94nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6fs1, PDBe:6fs1, PDBj:6fs1
PDBsum6fs1
PubMed30559424
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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