Structure of PDB 4c52 Chain A Binding Site BS01

Receptor Information
>4c52 Chain A (length=145) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLGSMSQSNRELVVDFLSYKLSQKGYSWSQMAAVKQALREAGDEFELRY
RRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALC
VESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYG
Ligand information
Ligand IDX0D
InChIInChI=1S/C26H28F2N2O4S/c1-4-12-30(26(34)29-23(25(32)33)16-35-15-17(2)3)24(31)20-7-5-6-18(13-20)8-9-19-10-11-21(27)14-22(19)28/h5-7,10-11,13-14,17,23H,4,12,15-16H2,1-3H3,(H,29,34)(H,32,33)/t23-/m0/s1
InChIKeyKBNODIQMRDIBMX-QHCPKHFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCN(C(=O)N[CH](CSCC(C)C)C(O)=O)C(=O)c1cccc(c1)C#Cc2ccc(F)cc2F
OpenEye OEToolkits 1.9.2CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)NC(CSCC(C)C)C(=O)O
CACTVS 3.385CCCN(C(=O)N[C@@H](CSCC(C)C)C(O)=O)C(=O)c1cccc(c1)C#Cc2ccc(F)cc2F
ACDLabs 12.01Fc2cc(F)ccc2C#Cc1cccc(C(=O)N(C(=O)NC(C(=O)O)CSCC(C)C)CCC)c1
OpenEye OEToolkits 1.9.2CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)N[C@@H](CSCC(C)C)C(=O)O
FormulaC26 H28 F2 N2 O4 S
Name(R)-2-(3-(3-((2,4-DIFLUOROPENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)-3-(ISOBUTYLTHIO) PROPANOIC ACID
ChEMBLCHEMBL3125475
DrugBank
ZINCZINC000098209596
PDB chain4c52 Chain A Residue 300 [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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PDB4c52 De-Novo Designed Library of Benzoylureas as Inhibitors of Bcl-Xl: Synthesis, Structural and Biochemical Characterization.
Resolution2.049 Å
Binding residue
(original residue number in PDB)		F97 Y101 L112 F123 V127 L130 F143 F146 G147 L150
Binding residue
(residue number reindexed from 1)		F46 Y50 L61 F72 V76 L79 F92 F95 G96 L99
Annotation score1
Binding affinityMOAD: Kd=2.1uM
PDBbind-CN: -logKd/Ki=5.68,Kd=2.1uM
BindingDB: IC50=22000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:4c52, PDBe:4c52, PDBj:4c52
PDBsum4c52
PubMed24456288
UniProtQ07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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