Structure of PDB 6b4l Chain A Binding Site BS01

Receptor Information
>6b4l Chain A (length=150) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMDLYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGV
QRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISF
GAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH
Ligand information
Ligand IDCJY
InChIInChI=1S/C22H19NO3/c24-22(25)21-18(17-10-3-4-12-19(17)23-21)11-6-14-26-20-13-5-8-15-7-1-2-9-16(15)20/h1-5,7-10,12-13,23H,6,11,14H2,(H,24,25)
InChIKeyIQTBMDSOBZUIII-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1[nH]c2ccccc2c1CCCOc3cccc4ccccc34
ACDLabs 12.01c1cc4c(cc1)c(CCCOc3c2ccccc2ccc3)c(C(=O)O)n4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cccc2OCCCc3c4ccccc4[nH]c3C(=O)O
FormulaC22 H19 N O3
Name3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid
ChEMBLCHEMBL2314198
DrugBank
ZINCZINC000085224006
PDB chain6b4l 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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PDB6b4l Structure-guided design of a series of MCL-1 inhibitors with high affinity and selectivity.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		M231 V253 R263 L267 F270
Binding residue
(residue number reindexed from 1)		M61 V83 R93 L97 F100
Annotation score1
Binding affinityMOAD: Ki=0.34uM
PDBbind-CN: -logKd/Ki=6.47,Ki=0.34uM
BindingDB: Ki=7300nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6b4l, PDBe:6b4l, PDBj:6b4l
PDBsum6b4l
PubMed25679114
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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