Structure of PDB 6rnu Chain A Binding Site BS01

Receptor Information
>6rnu Chain A (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)		F97 A104 F105 L130 R132 D133 R139
Binding residue
(residue number reindexed from 1)		F43 A50 F51 L76 R78 D79 R85
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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