Structure of PDB 5fdo Chain D Binding Site BS01

Receptor Information
>5fdo Chain D (length=137) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDELYRQSLEIISRYLREQATGATSRKALETLRRVGDGVQRNHETAFQGM
LRKLDIKNEDDVKSLSRVMIHVFSVTNWGRIVTLISFGAFVAKHLKTINQ
ESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH
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 D Residue 400 [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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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)		F228 M231 V249 M250 V253 G262 R263 T266 L267 F270 G271
Binding residue
(residue number reindexed from 1)		F47 M50 V68 M69 V72 G79 R80 T83 L84 F87 G88
Annotation score1
Binding affinityBindingDB: 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)

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