Structure of PDB 5fc4 Chain A Binding Site BS02

Receptor Information

>5fc4 Chain A (length=140) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GDELYRQSLEIISRYLREQATAGATSRKALETLRRVGDGVQRNHETAFQG
MLRKLDIANEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKT
INQESCIAPLAESITDVLVRTKRDWLVAQRGWDGFVEFFH

Ligand information

Ligand ID

5WL

InChI

InChI=1S/C23H21ClN2O4S/c1-31(28,29)26-23(27)22-19(18-12-11-16(24)14-20(18)25-22)9-5-13-30-21-10-4-7-15-6-2-3-8-17(15)21/h2-4,6-8,10-12,14,25H,5,9,13H2,1H3,(H,26,27)

InChIKey

UTSWEVNFLYKBLS-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.4	CS(=O)(=O)NC(=O)c1c(c2ccc(cc2[nH]1)Cl)CCCOc3cccc4c3cccc4
CACTVS 3.385	C[S](=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc3cccc4ccccc34

Formula

C23 H21 Cl N2 O4 S

Name

6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide

PDB chain

5fc4 Chain A Residue 402 [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	5fc4 Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
Resolution	1.5 Å
Binding residue (original residue number in PDB)	L235 R248 V249 H252 V253 D256
Binding residue (residue number reindexed from 1)	L55 R68 V69 H72 V73 D76
Annotation score	1
Binding affinity	MOAD: Ki=231nM BindingDB: IC50=200nM,Ki=231nM

Enzymatic activity

Enzyme Commision number

Gene Ontology

	Biological Process
GO:0042981	regulation of apoptotic process

View graph for
Biological Process

External links

PDB	RCSB:5fc4, PDBe:5fc4, PDBj:5fc4
PDBsum	5fc4
PubMed	26878343
UniProt	Q07820\|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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