Structure of PDB 6fs2 Chain B Binding Site BS02

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 402 [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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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)		H224 A227 F228 V249 M250 V253 R263 T266 L267 F270 I294
Binding residue
(residue number reindexed from 1)		H51 A54 F55 V76 M77 V80 R90 T93 L94 F97 I121
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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