Structure of PDB 4hw3 Chain J Binding Site BS01

Receptor Information
>4hw3 Chain J (length=150) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQ
RNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFG
AFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
Ligand information
Ligand ID19G
InChIInChI=1S/C20H19ClO3S/c1-12-10-14(11-13(2)18(12)21)24-9-5-7-16-15-6-3-4-8-17(15)25-19(16)20(22)23/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H,22,23)
InChIKeyGFWMYYSJLSUPMD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc3c(cc(OCCCc1c2ccccc2sc1C(=O)O)cc3C)C
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1Cl)C)OCCCc2c3ccccc3sc2C(=O)O
CACTVS 3.370Cc1cc(OCCCc2c(sc3ccccc23)C(O)=O)cc(C)c1Cl
FormulaC20 H19 Cl O3 S
Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid
ChEMBLCHEMBL2314173
DrugBank
ZINCZINC000095543913
PDB chain4hw3 Chain J 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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PDB4hw3 Discovery of potent myeloid cell leukemia 1 (Mcl-1) inhibitors using fragment-based methods and structure-based design.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F228 M231 L235 L246 V249 M250 V253 R263 T266 L267 F270
Binding residue
(residue number reindexed from 1)		F57 M60 L64 L75 V78 M79 V82 R92 T95 L96 F99
Annotation score1
Binding affinityMOAD: Ki=0.32uM
BindingDB: IC50=400nM,Ki=320nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:4hw3, PDBe:4hw3, PDBj:4hw3
PDBsum4hw3
PubMed23244564
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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