Structure of PDB 6fs2 Chain B Binding Site BS01

Receptor Information
>6fs2 Chain B (length=151) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDLYRQSLEIISRYLREQATGSKDPLGEAGAAGRRALETLRRVGDGVQRN
HETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAF
VAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVED
L
Ligand information
Ligand IDE4K
InChIInChI=1S/C29H29NO3/c1-19-9-2-4-12-21(19)23-14-7-15-24-25(28(29(31)32)30-27(23)24)16-8-18-33-26-17-6-11-20-10-3-5-13-22(20)26/h2,4,6-7,9,11-12,14-15,17,30H,3,5,8,10,13,16,18H2,1H3,(H,31,32)
InChIKeyXMMADTDLICKLMQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccccc1c2cccc3c2[nH]c(c3CCCOc4cccc5c4CCCC5)C(=O)O
CACTVS 3.385Cc1ccccc1c2cccc3c(CCCOc4cccc5CCCCc45)c([nH]c23)C(O)=O
FormulaC29 H29 N O3
Name7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid
ChEMBLCHEMBL5200558
DrugBank
ZINC
PDB chain6fs2 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fs2 Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		M231 V249 H252 V253
Binding residue
(residue number reindexed from 1)		M58 V76 H79 V80
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6fs2, PDBe:6fs2, PDBj:6fs2
PDBsum6fs2
PubMed30559424
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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