Structure of PDB 6rnu Chain B Binding Site BS02

Receptor Information
>6rnu Chain B (length=142) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQSNRELVVDFLSYKLSQKGYSWSQFSESEAVKQALREAGDEFELRYRRA
FSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVES
VDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYG
Ligand information
Ligand IDKBH
InChIInChI=1S/C13H8F2O4S/c14-10-4-1-8(2-5-10)11-6-3-9(13(16)17)7-12(11)20(15,18)19/h1-7H,(H,16,17)
InChIKeyHNGNJNXHCQAHBJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1c2ccc(cc2S(=O)(=O)F)C(=O)O)F
CACTVS 3.385OC(=O)c1ccc(c2ccc(F)cc2)c(c1)[S](F)(=O)=O
FormulaC13 H8 F2 O4 S
Name4-(4-fluorophenyl)-3-fluorosulfonyl-benzoic acid
ChEMBLCHEMBL4524407
DrugBank
ZINC
PDB chain6rnu Chain A Residue 302 [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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PDB6rnu Discovery and optimization of covalent Bcl-xL antagonists.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R100 Y101
Binding residue
(residue number reindexed from 1)		R46 Y47
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.00,IC50>99.2uM
BindingDB: EC50=>31500nM,IC50=>99200nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6rnu, PDBe:6rnu, PDBj:6rnu
PDBsum6rnu
PubMed31606346
UniProtQ07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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