Structure of PDB 5l8t Chain A Binding Site BS01

Receptor Information
>5l8t 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 ID6RR
InChIInChI=1S/C11H16N2O2S/c1-9-11(5-2-6-12-9)13-10-4-3-7-16(14,15)8-10/h2,5-6,10,13H,3-4,7-8H2,1H3/t10-/m1/s1
InChIKeyUTGFIRRMSACIPX-SNVBAGLBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ncccc1N[CH]2CCC[S](=O)(=O)C2
CACTVS 3.385Cc1ncccc1N[C@@H]2CCC[S](=O)(=O)C2
OpenEye OEToolkits 2.0.5Cc1c(cccn1)NC2CCCS(=O)(=O)C2
OpenEye OEToolkits 2.0.5Cc1c(cccn1)N[C@@H]2CCCS(=O)(=O)C2
FormulaC11 H16 N2 O2 S
Name~{N}-[(3~{R})-1,1-bis(oxidanylidene)thian-3-yl]-2-methyl-pyridin-3-amine
ChEMBL
DrugBank
ZINC
PDB chain5l8t 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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PDB5l8t Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		P1888 F1889 N1894 V1898 N1944 I1950
Binding residue
(residue number reindexed from 1)		P33 F34 N39 V43 N89 I95
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.55,IC50=279uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5l8t, PDBe:5l8t, PDBj:5l8t
PDBsum5l8t
PubMed27731638
UniProtQ9UIF8|BAZ2B_HUMAN Bromodomain adjacent to zinc finger domain protein 2B (Gene Name=BAZ2B)

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