Structure of PDB 5l96 Chain A Binding Site BS01

Receptor Information
>5l96 Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVI
KKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGH
NMRKYFEKKWTDTFKV
Ligand information
Ligand ID6RZ
InChIInChI=1S/C10H16N2O2S/c1-8(7-15(3,13)14)12-10-5-4-6-11-9(10)2/h4-6,8,12H,7H2,1-3H3/t8-/m1/s1
InChIKeyHXYSCWJADZACTE-MRVPVSSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](C[S](C)(=O)=O)Nc1cccnc1C
OpenEye OEToolkits 2.0.5Cc1c(cccn1)N[C@H](C)CS(=O)(=O)C
OpenEye OEToolkits 2.0.5Cc1c(cccn1)NC(C)CS(=O)(=O)C
CACTVS 3.385C[C@H](C[S](C)(=O)=O)Nc1cccnc1C
FormulaC10 H16 N2 O2 S
Name2-methyl-~{N}-[(2~{R})-1-methylsulfonylpropan-2-yl]pyridin-3-amine
ChEMBL
DrugBank
ZINCZINC000085726666
PDB chain5l96 Chain A Residue 2001 [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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PDB5l96 Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		P1888 V1893 N1894 N1944 I1950
Binding residue
(residue number reindexed from 1)		P33 V38 N39 N89 I95
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.30,IC50>500uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5l96, PDBe:5l96, PDBj:5l96
PDBsum5l96
PubMed27731638
UniProtQ9UIF8|BAZ2B_HUMAN Bromodomain adjacent to zinc finger domain protein 2B (Gene Name=BAZ2B)

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