Structure of PDB 5fdr Chain C Binding Site BS01

Receptor Information
>5fdr Chain C (length=143) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DELYRQSLEIISRYLREQATGGATSRKALETLRRVGDGVQRNHETAFQGM
LRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTI
NQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDL
Ligand information
Ligand ID5X3
InChIInChI=1S/C30H28Cl2N4O7S/c1-14-12-18(13-15(2)26(14)32)42-11-5-6-19-20-7-8-21(31)25(24-16(3)34-35-17(24)4)27(20)33-28(19)29(37)36-44(40,41)23-10-9-22(43-23)30(38)39/h7-10,12-13,33H,5-6,11H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)
InChIKeyKTNNYAXNCQVPIU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3[nH]c2C(=O)NS(=O)(=O)c4ccc(o4)C(=O)O)c5c([nH]nc5C)C)Cl
CACTVS 3.385Cc1[nH]nc(C)c1c2c(Cl)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c([nH]c23)C(=O)N[S](=O)(=O)c5oc(cc5)C(O)=O
FormulaC30 H28 Cl2 N4 O7 S
Name5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid
ChEMBLCHEMBL3785866
DrugBank
ZINCZINC000584905255
PDB chain5fdr Chain C 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]
PDB5fdr Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		H224 A227 F228 M231 M250 V253 N260 G262 R263 T266 L267 F270
Binding residue
(residue number reindexed from 1)		H43 A46 F47 M50 M69 V72 N79 G81 R82 T85 L86 F89
Annotation score1
Binding affinityBindingDB: IC50=0.940000nM,Ki=0.360000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:5fdr, PDBe:5fdr, PDBj:5fdr
PDBsum5fdr
PubMed26878343
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

[Back to BioLiP]