Structure of PDB 3wix Chain C Binding Site BS01

Receptor Information
>3wix Chain C (length=144) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DELYRQSLEIISRYLREQATGAKDTGATSRKALETLRRVGDGVQRNHETA
FQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKH
LKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
Ligand information
Ligand IDLC3
InChIInChI=1S/C28H22N2O5/c31-27(32)20-15-13-19(14-16-20)23-10-4-11-24-22(26(28(33)34)29-30(23)24)9-5-17-35-25-12-3-7-18-6-1-2-8-21(18)25/h1-4,6-8,10-16H,5,9,17H2,(H,31,32)(H,33,34)
InChIKeyONFKCHIVKBXORY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cccc2OCCCc3c4cccc(n4nc3C(=O)O)c5ccc(cc5)C(=O)O
CACTVS 3.385OC(=O)c1ccc(cc1)c2cccc3n2nc(C(O)=O)c3CCCOc4cccc5ccccc45
ACDLabs 12.01O=C(O)c5ccc(c1cccc2c(c(nn12)C(=O)O)CCCOc4c3ccccc3ccc4)cc5
FormulaC28 H22 N2 O5
Name7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid
ChEMBLCHEMBL3126113
DrugBank
ZINCZINC000095609525
PDB chain3wix Chain C Residue 501 [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]
PDB3wix Discovery of potent Mcl-1/Bcl-xL dual inhibitors by using a hybridization strategy based on structural analysis of target proteins.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A227 F228 M231 M250 V253 R263 T266 L267 F270 I294
Binding residue
(residue number reindexed from 1)		A50 F51 M54 M73 V76 R86 T89 L90 F93 I117
Annotation score1
Binding affinityMOAD: ic50=0.54uM
BindingDB: IC50=540nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:3wix, PDBe:3wix, PDBj:3wix
PDBsum3wix
PubMed24215352
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

[Back to BioLiP]