Structure of PDB 6b4l Chain B Binding Site BS01

Receptor Information

>6b4l 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]

SMDLYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGV
QRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISF
GAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH

Ligand information

Ligand ID

CJY

InChI

InChI=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)

InChIKey

IQTBMDSOBZUIII-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	OC(=O)c1[nH]c2ccccc2c1CCCOc3cccc4ccccc34
ACDLabs 12.01	c1cc4c(cc1)c(CCCOc3c2ccccc2ccc3)c(C(=O)O)n4
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)cccc2OCCCc3c4ccccc4[nH]c3C(=O)O

Formula

C22 H19 N O3

Name

3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid

PDB chain

6b4l 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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Structure summary

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PDB	6b4l Structure-guided design of a series of MCL-1 inhibitors with high affinity and selectivity.
Resolution	2.25 Å
Binding residue (original residue number in PDB)	F228 M231 M250 R263 L267 F270
Binding residue (residue number reindexed from 1)	F58 M61 M80 R93 L97 F100
Annotation score	1
Binding affinity	MOAD: 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
PDBsum	6b4l
PubMed	25679114
UniProt	Q07820\|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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