Structure of PDB 4hw2 Chain A Binding Site BS01

Receptor Information
>4hw2 Chain A (length=149) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDELYRQSLEIISRYLREQATGAKDTKPMSGATSRKALETLRRVGDGVQR
NHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGA
FVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
Ligand information
Ligand ID19H
InChIInChI=1S/C20H19Cl2NO3/c1-11-8-14(9-12(2)18(11)22)26-7-3-4-16-15-6-5-13(21)10-17(15)23-19(16)20(24)25/h5-6,8-10,23H,3-4,7H2,1-2H3,(H,24,25)
InChIKeyMCMWRWKXPXXZAS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(O)=O)cc(C)c1Cl
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(cc3[nH]c2C(=O)O)Cl
ACDLabs 12.01Clc3c(cc(OCCCc2c1ccc(Cl)cc1nc2C(=O)O)cc3C)C
FormulaC20 H19 Cl2 N O3
Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid
ChEMBLCHEMBL2314209
DrugBank
ZINCZINC000095596013
PDB chain4hw2 Chain A Residue 401 [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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PDB4hw2 Discovery of potent myeloid cell leukemia 1 (Mcl-1) inhibitors using fragment-based methods and structure-based design.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		A227 F228 M231 M250 V253 F254 R263 L267 F270 I294
Binding residue
(residue number reindexed from 1)		A55 F56 M59 M78 V81 F82 R91 L95 F98 I122
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.26,Ki=0.055uM
BindingDB: Ki=55nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:4hw2, PDBe:4hw2, PDBj:4hw2
PDBsum4hw2
PubMed23244564
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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