Structure of PDB 5fdo Chain A Binding Site BS02

Receptor Information
>5fdo Chain A (length=142) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDELYRQSLEIISRYLREQATGAKGATSRKALETLRRVGDGVQRNHETAF
QGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHL
KTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH
Ligand information
Ligand ID5X2
InChIInChI=1S/C26H25ClN2O4S/c1-17-15-19(16-18(2)24(17)27)33-14-8-12-22-21-11-6-7-13-23(21)28-25(22)26(30)29-34(31,32)20-9-4-3-5-10-20/h3-7,9-11,13,15-16,28H,8,12,14H2,1-2H3,(H,29,30)
InChIKeySMGRUAFEHILHHU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1cc(cc(c1Cl)C)OCCCc2c3ccccc3[nH]c2C(=O)NS(=O)(=O)c4ccccc4
CACTVS 3.385Cc1cc(OCCCc2c([nH]c3ccccc23)C(=O)N[S](=O)(=O)c4ccccc4)cc(C)c1Cl
FormulaC26 H25 Cl N2 O4 S
Name3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide
ChEMBLCHEMBL3785312
DrugBank
ZINCZINC000222400502
PDB chain5fdo Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5fdo Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		N223 H224
Binding residue
(residue number reindexed from 1)		N45 H46
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.44,Ki=361nM
BindingDB: Ki=361nM,IC50=400nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:5fdo, PDBe:5fdo, PDBj:5fdo
PDBsum5fdo
PubMed26878343
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

[Back to BioLiP]